Publications

2024

Shishir Srivastava and Sawan S. Sinha
'Influence of vibrational and chemical non-equilibrium on the velocity-gradient and the pressure-Hessian fields in compressible turbulence'
Physics of Fluids 37, 015144 (2025)
DOI:10.1063/5.0244133
Kalidindi, M. K., Khosa, R., & Bairwa, A. K.
'Extraction of flow features around a bridge pier with an evolving scour hole using Lagrangian coherent structures'
Physics of Fluids (2024)
DOI:10.1063/5.0208373
Kalidindi, M. K., & Khosa, R.
'Evolution of coherent structures in the flow around a circular pier with a developing scour hole: A numerical study.'
Physics of Fluids (2024)
DOI:10.1063/5.0187905
Iqra Latif, Mitesh Surana, Arnab Banerjee
'Effects of material properties uncertainty on seismic fragility of reinforced-concrete frames using machine learning approach'
Journal of Building Engineering (2024)
DOI:10.1016/j.jobe.2024.108871
Chandra, V. and S. Sandeep
'Relative roles of the Arctic and Antarctic sea ice melt on Indian summer monsoon'
Climate Dynamics (2024)
DOI:10.1007/s00382-024-07167-5
Rikhari, H., Baidya Kayal, E., Ganguly, S.
'Improving lung nodule segmentation in thoracic CT scans through the ensemble of 3D U-Net models'
Int J CARS (2024)
DOI:10.1007/s11548-024-03222-y
Chakraborty, A., Saharia, M., Chakma, S., Kumar Pandey, D., Niranjan Kumar, K., Thakur, P.K., Kumar, S., Getirana, A.
' Improved soil moisture estimation and detection of irrigation signal by incorporating SMAP soil moisture into the Indian Land Data Assimilation System (ILDAS)'
Journal of Hydrology (2024)
DOI: 10.1016/j.jhydrol.2024.131581
Kumar, A., Saharia, M., Kirstetter, P.
' Mapping a Novel Metric for Flash Flood Recovery Using Interpretable Machine Learning'
Journal of Hydrometeorology (2024)
DOI: 10.1175/JHM-D-23-0196.1
Kuntla, S.K., Saharia, M., Prakash, S., Villarini, G.
' Precipitation inequality exacerbates streamflow inequality, but dams moderate it.'
Science of The Total Environment (2024)
DOI: 10.1016/j.scitotenv.2023.169098
Magotra, B., Prakash, V., Saharia, M., Getirana, A., Kumar, S., Pradhan, R., Dhanya, C.T., Rajagopalan, B., Singh, R.P., Pandey, A., Mohapatra, M.
' Towards an Indian land data assimilation system (ILDAS): A coupled hydrologic-hydraulic system for water balance assessments.'
Journal of Hydrology (2024)
DOI:10.1016/j.jhydrol.2023.130604
Raj, R., Saharia, M., Chakma, S.
' Geospatial modeling and mapping of soil erosion in India. '
CATENA (2024)
DOI: 10.1016/j.catena.2024.107996
Sharma, N., Saharia, M.
' ML-CASCADE: A machine learning and cloud computing-based tool for rapid and automated mapping of landslides using earth observation data'
Landslides (2024)
DOI: 10.1007/s10346-024-02360-3
Sharma, N., Saharia, M., Ramana, G.V.
' High resolution landslide susceptibility mapping using ensemble machine learning and geospatial big data'
CATENA (2024)
DOI: 10.1016/j.catena.2023.107653
Anushna Bhattacharya†, Vikas Tiwari†, and Tarak Karmakar*
'Electrostatic-driven Self-assembly of Janus-like Monolayer-protected Metal Nanoclusters, '
J. Phys. Chem. Lett. (2024)
DOI:10.1021/acs.jpclett.3c03508
Bindusagar Das, Dhananjay Gupta, Aryan Chauhan, Ritu Yadav, Tarak Karmakar* and Subrata Kundu*
'Unique Reactivity of Cyclic (Alkyl)(Amino)Carbene Stabilized Acyclic Imino Olefin (AIO) Towards Dinitrogen Transfer Reagent'
ChemRxiv (2024)
DOI:10.26434/chemrxiv-2024-4bj6m
Soumya Mondal and Tarak Karmakar*
'Insights into the Mechanism of Peptide Fibril Formation on Gold Surface '
Biophysical Chemistry (2024)
DOI:10.1016/j.bpc.2024.107237
Srashti Bhardwaj, Dinesh K Gopalakrishnan, Shalu Deshwal, Raju Sen, Vikas Tiwari, Tarak Karmakar,* and Janakiram Vaitla*
'Stereoselective gem-Difunctionalization of Diazo Compounds with Vinyl Sulfoxonium Ylides and Thiols via Metalloradical Catalysis'
ACS Catalysis (2024)
DOI:10.1021/acscatal.3c06098
Daksh Davas, Dinesh K Gopalakrishnan, Sandeep Kumar, Anmol, Tarak Karmakar*, and Janakiram Vaitla
'Visible Light-Promoted Regioselective Benzannulation of Vinyl Sulfoxonium Ylides with Ynoates'
JACS Au (2024)
DOI:10.1021/jacsau.3c00802
Dinesh K Gopalakrishnan, Srashti Bhardwaj, Sandeep Kumar, Tarak Karmakar*, and Janakiram Vaitla*
' Carbene-Mediated Stereoselective Olefination of Vinyl Sulfoxonium Ylides with Diazo Compounds and Acetals'
Chemical Communications (2024)
DOI:10.1039/d4cc00450g
Neha, Manya Aggarwal, Aashutosh Soni, and Tarak Karmakar*
'Polymorph-Specific Solubility Prediction using Constant Chemical Potential Molecular Dynamics'
J. Phys. Chem. B (2024)
DOI:10.1021/acs.jpcb.4c02027
Vikas Tiwari, Anushna Bhattacharyya, and Tarak Karmakar*
'Molecular Dynamics Study on Ion-mediated Self-assembly of Monolayer-protected Nanoclusters'
Nanoscale (2024)
DOI:10.1039/D4NR02427C
Tarak Karmakar*, Thereza A. Soares*, Kenneth M Merz*
'Enhancing Coarse-Grained Models through Machine Learning'
J. Chem. Inf. Model. (2024)
DOI:10.1021/acs.jcim.4c00537
Vansh Ramani and Tarak Karmakar*
'Graph Neural Networks for Predicting Solubility in Diverse Solvents using MolMerger incorporating Solute-solvent Interactions'
J. Chem. Theory Comput. (2024)
DOI:10.1021/acs.jctc.4c00382
Neha and Tarak Karmakar*
'Solvent-dependent Crystal Shape of Theophylline using Constant Chemical Potential Molecular Dynamics Simulations'
Phys. Chem. Chem. Phys. (2024)
DOI:10.1039/d4cp02919d
Shalu Deshwal, Dinesh Kumar Gopalakrishnan, Tarak Karmakar* and Janakiram Vaitla*
'Diastereoselective cyclopropanation of α,β-unsaturated carbonyl compounds with vinyl sulfoxonium ylides'
Org. Bimol. Chem. (2024)
DOI:10.1039/d4ob00677a
Anmol and Tarak Karmakar*
'Unveiling the Role of Solvent in Solution Phase Chemical Reactions using Deep Potentials-based Enhanced Sampling Simulations'
J. Phys. Chem. Lett. (2024)
DOI:10.1021/acs.jpclett.4c02224
Arnab Kakati, Tarak Karmakar, Aarat Kalra*
'Triplet Energy Migration in Cytoskeletal Polymers'
J. Phys. Chem. B (2024)
DOI:10.1021/acs.jpcb.4c06748
Srashti Bhardwaj, Dinesh K Gopalakrishnan, Tarak Karmakar, Janakiram Vaitla*
'Nucleophilic Dearomatization of Activated Pyridines Using Vinyl Sulfoxonium Ylides: Application to the Synthesis of Bis-Heterocycles'
Organics Letters (2024)
DOI:10.1021/acs.orglett.4c04059
Ankita Sharma, Vikas Tiwari, Ritu Yadav, Bindusagar Das, Chinmoy Majumder, Ayantika Das, Tarak Karmakar* and Subrata Kundu*
'Synthesis of Cyclic (Alkyl)(Amino)Carbene-Stabilized Copper-Iron Heterobimetallic Complexes and Their Application in Pyridine Hydroboration '
ACS Organometallics (2024)
DOI:10.1021/acs.organomet.4c00413
Nisha Kumari, Sonam Dhull, and Tarak Karmakar*
'Enhanced Sampling Simulations of RNA-peptide Binding using Deep Learning Collective Variables'
J. Chem. Inf. Model. (2024)
DOI:10.1021/acs.jcim.4c01438
Rohit Kumar and B. Premachandran
'Flow film boiling on a sphere in the mixed and forced convection regimes'
Journal of Fluid Mechanics (2024)
DOI:10.1017/jfm.2024.514
Rajneesh Kashyap, Kaushik Saha, K. A. Subramanian
'Prediction of Transport Properties of Methanol-Octane Blends at Different Temperatures and Pressures Using Molecular Dynamics Simulation'
IGEC Transactions, Volume 1: Energy Conversion and Management. IAGE 2023. Springer Proceedings in Energy. Springer, Cham. (2024)
DOI:10.1007/978-3-031-48902-0_21
Chandan Kumar Vishwakarma, Mohd Zeeshan,* and B. K. Mani*
'Low Lattice Thermal Conductivity-Driven Promising Thermoelectric Figure of Merit in NaSrSb and NaBaSb Zintl Phases'
Journal of Physical Chemistry C (2024)
DOI:10.1021/acs.jpcc.3c06611
Anie K Lal, Ravi Kumar Kunchala, Manju Mohan
'Impact of Land Use Land Cover (LULC) on the physical processes of a dense fog episode: A case study using WRF model from the National Capital Region, India'
Atmospheric Environment (2024)
DOI:10.1016/j.atmosenv.2024.121014
Amar Kumar, Sujeet Chaudhary, and Sharat Chandra
'Effect of point defects and lattice distortions on the structural, electronic, and magnetic properties of Co2MnAl Heusler alloy'
Phys. Rev. Materials (2024)
DOI:10.1103/PhysRevMaterials.8.034405
Mamta Yadav, Aman Singh Katariya, Animesh Sharma, and Amita Das
'Evolution of shielding cloud under oscillatory external forcing in strongly coupled ultracold neutral plasma'
Physica D: Nonlinear Phenomena (2024)
DOI:10.1016/j.physd.2024.134326
Rohit Juneja, Trishul Dhalia, Amita Das
'Enhanced plasma ion heating by lasers in inhomogeneous external magnetic field'
Physics Letters A (2024)
DOI:10.1016/j.physleta.2024.129696
Trishul Dhalia, Rohit Juneja, Amita Das
'Absorption of electromagnetic waves at oblique resonance in plasmas threaded by inhomogenous magnetic fields '
Physical Review E (2024)
DOI:10.1103/PhysRevE.110.065213
Imran Khan and Vikrant Saxena
'Not-so-efficient proton acceleration by an intense laser pulse obliquely incident on a structured target'
Physica Scripta (2024)
DOI:10.1088/1402-4896/ad1eae
Imran Khan and Vikrant Saxena
'NSA based proton acceleration by two oblique laser pulses in the presence of an axial magnetic field'
New Journal of Physics (2024)
DOI:10.1088/1367-2630/ad7052
Tiwari, P., Rao, A.D., Pandey, S. and Pant, V
'Assessing the influence of land use and land cover data on cyclonic winds and coastal inundation due to tropical cyclones: a case study for the east coast of India.'
Nat Hazards (2024)
DOI:10.1007/s11069-024-06603-3
Wahida Begum,† Manav Chauhan,† Rahul Kalita, Poorvi Gupta, Naved Akhtar, Neha Antil, Rajashree Newar, Kuntal Manna
'Synergetic Ni-Ce Active Sites in Mixed Cerium/Zirconium Metal‒Organic Framework Nodes for Selective Methane Oxidation into Ethanol'
ACS Catalysis (2024)
DOI:10.1021/acscatal.4c02883
Manav Chauhan,† Bharti Rana,† Poorvi Gupta, Rahul Kalita, Chhaya Thadhani, Kuntal Manna
'Tailored Pore-Confined Single-Site Iron(III) Catalyst for Selective Methane Oxidation to Methanol or Acetic Acid Using O₂'
Nature Communications (2024)
DOI:
Rahul Kalita, Manav Chauhan, Poorvi Gupta, Wahida Begum, Kuntal Manna
'Selective Monoborylation of Methane by a Mono Bipyridyl-Nickel(II) Hydride Catalyst'
Angew. Chem. (2024)
DOI:10.1002/ange.202413402
Anuj Kumar Singh, Arunkumar Bhupathy, Jenis Thongam, Emanuella Bianchi, Gerhard Kahl, and Varsha Banerjee
'Two-stage assembly of patchy ellipses: From bent-core particles to liquid crystal analogs'
J. Chem. Phys. (2024)
DOI:10.1063/5.0231865
Faiz Azhar Masoodi, Saeed Salehi, Rahul Goyal
'Reorganization of flow field due to load rejection driven self-mitigation of high load vortex breakdown in a Francis turbine'
Physics of Fluids (2024)
DOI:https://doi.org/10.1063/5.0222739
Faiz Azhar Masoodi, Saeed Salehi, Rahul Goyal
'Formation and evolution of vortex breakdown consequent to post design flow increase in a Francis turbine'
Physics of Fluids 1 February 2024 (2024)
DOI:https://doi.org/10.1063/5.0187104
S. Srivastava, F. A. Bhat, and S. S. Sinha
'Influence of vibrational non-equilibrium on the dynamics of velocity gradients in compressible flows'
Journal of Fluid Mechanics (2024)
DOI:https://doi.org/10.1017/jfm.2024.448
S. Yaduvanshi and V. Kumar
'Fungal alkaloid malbrancheamide reorients the lipid binding domain of GRK5'
Journal of Biomolecular Structure and Dynamics (2024)
DOI:https://doi.org/10.1080/07391102.2024.2333987
Magotra B., Prakash V., Saharia M., Getirana A., Kumar S., Pradhan R., Dhanya C.T., Rajagopalan B., Singh R.P., Pandey A., Mohapatra M.,
'Towards an Indian land data assimilation system (ILDAS): A coupled hydrologic-hydraulic system for water balance assessments.'
2024 (Journal of Hydrology 629, 130604)
DOI:10.1016/j.jhydrol.2023.130604

2023

Arti Sharma, Soumya Mondal, Tripti Ahuja, Tarak Karmakar*, Soumik Siddhanta*
'Ion-Mediated Protein Stabilization on Nanoscopic Surfaces'
Langmuir (2023)
DOI:10.1021/acs.langmuir.2c03010
Neha, Vikas Tiwari, Soumya Mondal, Nisha Kumari, Tarak Karmakar*
'Collective Variables for Crystallization Simulations -- from Early Developments to Recent Advances'
ACS Omega (2023)
DOI:10.1021/acsomega.2c06310
Akshi Tyagi, Sunita Mondal, Anmol, Vikas Tiwari, Tarak Karmakar*, and Subrata Kundu*
'Understanding Cyclic(alkyl)(amino)carbene-Copper Complex Catalysed N-H and O-H Bond Addition to Electron Deficient Olefin'
Chem. Commun. (2023)
DOI:10.1039/D2CC05613E
Sanjay Singh, Sankalan Mondal, Vikas Tiwari, Tarak Karmakar*, Chinmoy K Hazra*
'Cooperative Friedel-Crafts Alkylation of Electron-Deficient Arenes via Catalyst Activation with Hexafluoroisopropanol'
Chem. Euro. J. (2023)
DOI:10.1002/chem.202300180
Vikas Tiwari, Sonali Garg, Tarak Karmakar*
'Insights into the Interactions of Peptides with Monolayer-Protected Metal Nanoclusters'
ACS Applied Biomaterials (2023)
DOI:10.1021/acsabm.2c00997
DR Nalge, T Karmakar, S Bhattacharya, KB Balasubramanian
'Engineered Graphene Grain Boundaries as Molecular Sieves for Water Desalination '
IEEE Explore (2023)
DOI:10.1109/ICEE56203.2022.10117848
Bindusagar Das, Ritu Yadav, Ankita Sharma, Tarak Karmakar*, and Subrata Kundu*
'Cyclic(alkyl)(amino)carbene (CAAC) and Bicyclic (alkyl)(amino)carbene (BICAAC) Derived Glyoxal Radical Cations with Excellent Stability'
Chem. Commun. (2023)
DOI:10.1039/D3CC00200D
Tarak Karmakar*, Aron Finney, Matteo Salvalaglio*, Ozgur Yazaydin, Claudio Perego*
'Non-Equilibrium Modelling of Concentration-Driven processes with Constant Chemical Potential Molecular Dynamics Simulations'
Acc. Chem. Res. (2023)
DOI:10.1021/acs.accounts.2c00811
Appa Rao Sapala, Govind P. Maurya, Hanuman Singh, Neha Mehta, Tarak Karmakar, and V. Haridas
'Expanded triazolophanes: A topological analysis of vesicular assembly'
Organic & Biomolecular Chemistry (2023)
DOI:10.1039/D3OB00868A
Swati Jain, Anmol, Ruchi Sharma, Tarak Karmakar* and M. Ramu Yadav*
'Cu(I)/N,N-Imine Ligand Catalyzed C(sp3)-C(sp) Sonogashira Coupling Reaction of Alkyl Bromides: the scope and mechanism'
Organic Letters (2023)
DOI:10.1021/acs.orglett.3c01735
Vikas Tiwari, and Tarak Karmakar*
'Understanding Molecular Aggregation of Ligand-protected Atomically-Precise Metal Nanoclusters'
J. Phys. Chem. Lett. (2023)
DOI:10.1021/acs.jpclett.3c01770
Sandeep Kumar, Daksh Davas, Krishnendu Bar, Dinesh Gopalakrishnan, Deepesh Kumar, Tarak Karmakar, Janakiram Vaitla
'Synthesis and Applications of π-Conjugation Extended Alkenyl Sulfoxonium Ylides'
Org. Lett. (2023)
DOI:10.1021/acs.orglett.3c03148
Daksh Davas, Dinesh K Gopalakrishnan, Krishnendu Bar, Sandeep Kumar, Tarak Karmakar*, and Janakiram Vaitla*
'Divergent Approach to Highly Substituted Arenes via [3 + 3] Annulation of Vinyl Sulfoxonium Ylides with Ynones'
Org. Lett. (2023)
DOI:10.1021/acs.orglett.3c03570
Monika Chaudhary,† Mrinal Kanti Adak,† Dhananjay Gupta,† Nidhi Kumari, Avinava Kundu, Hirak Kumar Basak, Tarak Karmakar* and Biswarup Chakraborty*
'Atomically Dilute Cu(II) Incorporated Phosphamide Polymer as a Co-operative Electrocatalyst for HER and CO2 Reduction'
Inorg. Chem. (2023)
DOI:10.1021/acs.inorgchem.3c03364
Vireshwar Mishra , Amar Kumar , Lalit Pandey, Nanhe Kumar Gupta , Soumyarup Hait , Vineet Barwal, Nikita Sharma, Nakul Kumar, Sharat Chandra and Sujeet Chaudhary
'Disordered Spin Gapless Semiconducting CoFeCrGa Heusler Alloy Thin Films on Si(100): Experiment and Theory'
Nanoscale (2023)
DOI:10.1039/D2NR03424G
Nanhe Kumar Gupta, Amar Kumar, Soumyarup Hait, Lalit Pandey, Vineet Barwal, Vireshwar Mishra, Nikita Sharma, Nakul Kumar and Sujeet Chaudhary
'Spin Dynamics Studies in "as-deposited" and 400°C annealed MoS2/Co60Fe20B20 Heterostructures'
Nanoscale (2023)
DOI:10.1039/D3NR01719B
Mamta Yadav, Priya Deshwal, Srimanta Maity, and Amita Das,
'Structure formation by electrostatic interactions in strongly coupled medium'
Physical Review E (2023)
DOI:10.1103/PhysRevE.107.055214
Rohit Juneja, Trishul Dhalia, Laxman Prasad Goswami, Srimanta Maity, Devshree Mandal, Amita Das
'Ion heating in laser interacting with magnetized plasma '
Plasma Physics and Controlled Fusion (2023)
DOI:10.1088/1361-6587/ace5d6
Trishul Dhalia, Rohit Juneja, Laxman Prasad Goswami, Srimanta Maity, Amita Das
'Harmonic generation in magnetized plasma for electromagnetic wave propagating parallel to external magnetic field '
Journal of Physics D: Applied Physics (2023)
DOI:10.1088/1361-6463/acddf5
Imran Khan and Vikrant Saxena
'Enhanced target normal sheath acceleration with a grooved hydrocarbon target,'
Physics of Plasmas (2023)
DOI:10.1063/5.0143369
Anuj Kumar Singh and Varsha Banerjee
'Accelerated inertial regime in the spinodal decomposition of magnetic fluids'
Soft Matter (2023)
DOI:10.1039/D3SM00285C
Anuj Kumar Singh and Varsha Banerjee
'Phase separation of a magnetic fluid: Asymptotic states and nonequilibrium kinetics'
Physical Review E (2023)
DOI:10.1103/PhysRevE.108.064604
D. Shikha and S. S. Sinha
'An augmented invariant-based model of the pressure Hessian tensor using a combination of physics-assisted neural networks'
2023 (Physics of Fluids)
DOI:https://doi.org/10.1063/5.0181290
G. Shrivastav, S. Borkotoky, D. Dey, B. Singh, N. Malhotra, K. Azad, B. Jayaram, M. Agarwal, and M. Banerjee
'Structure and energetics guide dynamic behaviour in a T = 3 icosahedral virus capsid'
2023 (Biophysical Chemistry)
DOI:10.1016/j.bpc.2023.107152
R. Bhattoo, S. Bishnoi, M. Zaki, N. M. A. Krishnan
'Understanding the compositional control on electrical, mechanical, optical, and physical properties of inorganic glasses with interpretable machine learning'
2023 (Acta Materialia)
DOI:10.1016/j.actamat.2022.118439
Kongkham, B., Yadav, A., Ojha, M. D., & Prabakaran, D.
'In vitro and computational studies of the β-lactamase inhibition and β-lactam potentiating properties of plant secondary metabolites.'
2022 (Journal of Biomolecular Structure and Dynamics)
DOI:10.1080/07391102.2022.2154843
Ojha, M. D., & Yadav, A.
'Analyzing the potential of selected plant extracts and their structurally diverse secondary metabolites for α-glucosidase inhibitory activity: in vitro and in silico approach.'
2022 (Journal of Biomolecular Structure and Dynamics)
DOI:10.1080/07391102.2022.2142847
Yadav, A., Ojha, M. D., & Hariprasad, P.
'Computational studies evidenced the potential of steroidal lactone to disrupt surface interaction of SARS-CoV-2 spike protein and hACE2.'
2022 (Computers in biology and medicine)
DOI:10.1016/j.compbiomed.2022.105598
Choudhir, G., Sharma, S., & Hariprasad, P
'A combinatorial approach to screen structurally diverse acetylcholinesterase inhibitory plant secondary metabolites targeting Alzheimer’s disease'
2023 (Journal of Biomolecular Structure and Dynamics)
DOI:10.1080/07391102.2021.1962408
S. Panigrahy, R. Sahu, S. K. Reddy and D. Nayar
'Structure, energetics and dynamics in crowded amino acid solutions: A molecular dynamics study'
2023 (Phys. Chem. Chem. Phys)
DOI:10.1039/D2CP04238J
Abhishek Sit, Rhena Wulf, Tobias Fieback, Prabal Talukdar
'Identification of spectral radiative properties of closed cell polymeric foams using Coupled Monte Carlo-Particle Swarm Optimization'
2023 (International Journal of Thermal Sciences)
DOI:10.1016/j.ijthermalsci.2023.108263
Gupta, M. K., & Subbarao, P. M. V.
'Design and Performance Analysis of Hydrokinetic Turbine with Aerodynamic Stall Model'
arXiv.org e-Print archive (2022)
arXiv:Advances in Thermofluids and Renewable Energy
Gupta, M. K., & Subbarao, P. M. V.
'Development of a semi-analytical model to select a suitable airfoil section for blades of horizontal axis hydrokinetic turbine'
2020 (International Conference on Energy and Environment Research)
DOI:10.1016/j.egyr.2019.08.014
Nishad Singhi, Sumeet Agarwal, and Sumitava Mukherjee
'Using Computational Models to Understand the Role and Nature of Valuation Bias in Mixed Gambles'
2023 (Cognitive Science Society (CogSci))
DOI:/uc/item/8p78p112
CB Kumar, AK Mondal, M Bhatia, BK Panigrahi, TK Gandhi
'Self-supervised Representation Learning Based OSA Detection Method using Single Channel ECG Signals'
2023 (IEEE TRANSACTION ON NEURAL SYSTEMS AND REHABILITATION ENGINEERING)
DOI:10.1109/TIM.2023.3261931
M.Taha Shah,G.Ghatak,S.Sanyal,M.Haenggi
'Binomial Line Cox Processes: Statistical Characterization and Applications in Wireless Network Analysis'
2023 (arxiv.org/abs/2302.05151)
DOI:10.48550/arXiv.2302.05151
V.Vivek Saley, Rocktim Jyoti Das, Dinesh Raghu, Mausam
'DKAF: KB Arbitration for Learning Task-Oriented Dialog Systems with Dialog-KB Inconsistencies'
2023 (https://ui.adsabs.harvard.edu/abs/2023arXiv230516697V/abstract)
DOI:10.48550/arXiv.2305.16697
K.Dahiya, N.Gupta, D.Saini, A.Soni, Y.Wang, K.Dave, Jian Jiao, P. Dey, A.Singh,D.Hada, V.Jain, B.Paliwal, A.Mittal, S.Mehta, Ramachandran Ramjee, Sumeet Agarwal, Purushottam Kar, and Manik Varma
'NGAME: Negative Mining-aware Mini-batching for Extreme Classification.'
2023 (Association of Computing Machinery)
DOI:10.1145/3539597.3570392
Gupta, M., Nayak, D. K., & Harsha Kota, S. (2023)
'Impact of Particulate Matter-Centric Clean Air Action Plans on Ozone Concentrations in India'
2023 ( ACS Earth and Space Chemistry,7(5), 1038-1048.)
DOI:10.1021/acs.jpcb.2c07929
Akshay Malik and Hemant K. Kashyap
'Supported Pyridylimine-Cobalt Catalyst for N‑Formylation of Amines Utilizing CO2'
2023 (Dalton Trans. (2023))
DOI:10.1039/D3DT00058C
Akshay Malik and Hemant K. Kashyap
'Solvation Shell Structures of Ammonia in Reline and Ethaline Deep Eutectic Solvents'
2023 (The Journal of Physical Chemistry)
DOI:10.1021/acs.jpcb.2c07929
Navneet Singh, Mrityunjay K. Jha, Harender S. Dhattarwal and Hemant K. Kashyap,
'How NaFTA Salt Affects the Structural Landscape and Transport Properties of Pyrr1,3FTA Ionic Liquid'
2023 (The Journal of Chemical Physics)
DOI:10.1063/5.0133966
Shreya Singh, Naveen Kumar Tailor,Mohammad Adil Afroz, K.K. Pant, Soumitra Satapathi,
'Unraveling the Impact of Cu-Doping in Lead Free Halide Perovskites for Markedly Enhanced Photocatalytic CO2 Reduction'
2023 (Submitted in Applied Catalysis B: Environmental)
DOI:10.1016/j.apcatb.2023.123247
Shreya Singh, Pankaj Tiwari, Guguloth Venkanna, Kamal K. Pant and Pratim Biswas
'The cooperative role of nitrogen defects and cyano-group functionalization in carbon nitride towards enhancing its CO2 photoreduction activity'
2023 (Sustainable Energy and Fuels)
DOI:10.1039/D2SE01751B
Ashish Pandey, K.K. Pant, Bhoopesh Mishra
'Investigating the effect of mono di carboxylic acids as hydrogen bond donor on solvation of copper in choline chloride-based deep eutectic solvents'
2023 (Journal of Molecular Liquids)
DOI:10.1016/j.molliq.2023.122142
Snigdha Mishra,Ashish Pandey, K.K. Pant, Bhoopesh Mishra, 2023,
'Investigating the effect of mono di carboxylic acids as hydrogen bond donor on solvation of copper in choline chloride-based deep eutectic solvents'
2023 (Industrial and Engineering Chemistry Research)
DOI:10.1002/prot.26511
Chenna, A, Khan, WH, Dash, R, et al
'An efficient computational protocol for template-based design of peptides that inhibit interactions involving SARS-CoV-2 proteins.'
2023 (Industrial and Engineering Chemistry Research)
DOI:10.1002/prot.26511
Sirisha Parvathaneni, Sujay Karmakar and Vivek V. Buwa, 2023,
'Effect of Local Hydrodynamics on Performance of a Fluidized Bed Gasifier'
(2023)
DOI:Industrial and Engineering Chemistry Research
Sirisha Parvathaneni, Sujay Karmakar and Vivek V. Buwa, 2023,
'Effect of Bubbling/Jetting Behavior and Particle Size/Density Ratios on Dynamics of Segregation in a Fluidized Bed'
2023 (Chemical Engineering Science)
DOI:
Aniket S. Ambekar, Kuldeep Singh, Ankita Kumari, and Vivek V. Buwa*
'Effect of Particle Aspect Ratio and Shape on the Particle-Scale Dynamics of Gas–Liquid Flow through Packed Beds'
2023 (American Chemical Society)
DOI:10.1021/acs.iecr.3c00572
R.S. Gulia, Devesh Saxena, Yacine Haroun, Frederic Augier, Vivek V. Buwa
'Eulerian Simulation of Local Liquid Distribution in a Trickle Bed: Effect of Flow Rates and Liquid Properties'
2023 (Chemical Engineering Science)
DOI:10.1016/j.ces.2023.119212
Ali, U., M. Faisal, D. Ganguly, M. Kumar, V. Singh,
'Analysis of aerosol liquid water content and its role in visibility reduction in Delhi,'
2023 (Science of The Total Environment)
DOI:10.1016/j.scitotenv.2023.161484
Ghosh, S., S. Dey, S. Das, N. Riemer, G. Giuliani, D. Ganguly, et al.
'Towards an improved representation of carbonaceous aerosols over the Indian monsoon region in a regional climate model'
2023 (European Geosciences Union)
DOI:10.5194/gmd-16-1-2023
Sharma, P., D. Ganguly, A. K. Sharma, S. Kant, S. Mishra
'Assessing the aerosols, clouds and their relationship over the northern Bay of Bengal using a global climate model,Earth and Space Science'
2023 (Advancing Earth and Space Science)
DOI:10.1029/2022EA002706

2022

Ailaboina, A, and Saha, K.
'Phenomenological Model Development of Flash Boiling Spray for Multi-Hole Gasoline Direct Injection (GDI) Systems'
2022 (American Society of Mechanical Engineers )
DOI:10.1115/ICEF2022-90966
Ailaboina, A, and Saha, K.
'On Modeling of Spray G ECN Using ROI-based Eulerian-Lagrangian Simulation'
2022 (Frontiers in Mechanical Engineering)
DOI:10.1080/15435075.2022.2057801
Ailaboina, A. and Saha, K.
'Modeling the spray characteristics of blended fuels for gasoline direct injection applications'
2022 ( International Journal of Green)
DOI:10.1080/15435075.2022.2057801
Verma, D. Rakshit
'Performance analysis of PCM-fin combination for heat abatement of Li-ion battery pack in electric vehicles at high ambient temperature'
Thermal Science and Engineering Progress (2022)
DOI:10.1016/j.tsep.2022.101314
Verma, P. Saikia, D. Rakshit,
'Unification of intensive and extensive properties of the passive cooling system under a single envelope for the thermal management of Li-ion batteries'
Journal of Energy Storage (2022)
DOI:10.1016/j.est.2022.104184
Keshav Kolluru, Gabriel Stanovsky, Mausam
'Covid vaccine is against Covid but Oxford vaccine is made at Oxford!'
(2022)
DOI:10.48550/arXiv.2210.13039
Soumen Chakrabarti, Harkanwar Singh, Shubham Lohiya, Prachi Jain, Mausam
'Joint Completion and Alignment of Multilingual Knowledge Graphs'
Association for Computational Linguistics (2022)
DOI:https://aclanthology.org/2022.emnlp-main.817
Dinesh Raghu, Suraj Joshi, Sachindra Joshi,Mausam
'Structural Constraints and Natural Language Inference for End-to-End Flowchart Grounded Dialog Response Generation'
Association for Computational Linguistics (2022)
DOI:https://aclanthology.org/2022.emnlp-main.739
Yatin Nandwani, Rishabh Ranjan, Mausam, Parag Singla
'A Solver-Free Framework for Scalable Learning in Neural ILP Architectures'
(2022)
DOI:10.48550/arXiv.2210.09082
Iyer, J., Jalid, F., Khan, T.S. & Haider, M. A. (2022)
'Tracing the reactivity of single atom alloys for ethanol dehydrogenation using ab initio simulations'
Reaction Chemistry and Engineering (2022)
DOI:10.1039/D1RE00396H
Kumar, A., Iyer, J., Jalid, F., Ramteke, M., Khan, T.S. & Haider, M. A.
'Machine Learning Enabled Screening of Single Atom Alloys: Predicting Reactivity Trend for Ethanol Dehydrogenation'
ChemCatChem (2022)
DOI:10.1002/cctc.202101481
Kashyap, V., Pandikassala, A., Singla, G., Khan, T. S., Haider, M. A., Vinod, C. P., & Kurungot, S.
'Unravelling faradaic electrochemical efficiencies over Fe/Co spinel metal oxides using surface spectroscopy and microscopy techniques'
Nanoscale (2022)
DOI:10.1039/D2NR04170G
Meer Mehran Rashid, Tanu Pittie, Souvik Chakraborty, NM Anoop Krishnan.
'Learning the stress-strain fields in digital composites using Fourier neural operator.'
Journal of Iscience. (2022)
DOI:10.1016/j.isci.2022.105452
Mohd Zaki, NM Anoop Krishnan.,2022
'Extracting processing and testing parameters from materials science literature for improved property prediction of glasses'
Journal Chemical Engineering and Processing-Process Intensification. (2022)
DOI:10.1016/j.cep.2021.108607
Mohd Zaki, S Kasimuthumaniyan, Sourav Sahoo, Nitya Nand Gosvami, NM AnoopKrishnan.
'Interpretable Machine Learning Approach for Identifying the Tip Sharpness in Atomic Force Microscopy'
Journal of Scripta Materialia. (2022)
DOI:10.1016/j.scriptamat.2022.114965
Bihani, V., Yadav, A., Krishnan, N.M.A.
'Reactive molecular simulation of shockwave propagation in calcium–silicate–hydrate gels.'
Journal of Non-Crystalline Solids (2022)
DOI:10.1016/j.jnoncrysol.2022.121677
Pittie, T., Kunwar, G., Das, S. et al.
'Determining the threshold displacement energy of magnesium using molecular dynamics simulations.'
Journal of Non-Crystalline Solids (2022)
DOI:10.1016/j.jnoncrysol.2022.121677
Zaki, M., Namireddy, S.R., Pittie, T., Bihani, V., Keshri, S. R., Venugopal, V., Gosvami, N.N., Jayadeva, Krishnan, N. M. A.
'Natural language processingguided meta-analysis and structure factor database extraction from glass literature'
Journal of Non-Crystalline Solids (2022)
DOI:10.1016/j.nocx.2022.100103
Jan, A., Krishnan, N. M. A., 2022.
'Diminished Diffusion in the Aged Hydrated Gels of Irradiated Borosilicate Glasses'
The Journal of Physical Chemistry (2022)
DOI:10.1021/acs.jpcc.2c04623
Monu Dinesh Ojha, Ajay Yadav & Hariprasad P
'Analyzing the potential of selected plant extracts and their structurally diverse secondary metabolites for α-glucosidase inhibitory activity: in vitro and in silico approach'
Journal of Biomolecular Structure and Dynamics (2022)
DOI:10.1080/07391102.2022.2142847
Yadav, A., Ojha, M. D., & Hariprasad, P
'Computational studies evidenced the potential of steroidal lactone to disrupt surface interaction of SARS-CoV-2 spike protein and hACE2'
Computers in Biology and Medicine (2022)
DOI:10.1016/j.compbiomed.2022.105598
Gourav Choudhir,Satyawati Sharma & P. Hariprasad
'A combinatorial approach to screen structurally diverse acetylcholinesterase inhibitory plant secondary metabolites targeting Alzheimer’s disease.'
Journal of Biomolecular Structure and Dynamics (2022)
DOI:10.1080/07391102.2021.1962408
Ashutosh Kumar, Preeti Bhumla, Artur Kosonowski, Karol Wolski, Szczepan Zapotoczny,Saswata Bhattacharya,* and Krzysztof T. Wojciechowski
'Synergistic Effect of Work Function and Acoustic Impedance Mismatch for Improved Thermoelectric Performance in GeTe-WC Composite'
Applied Materials & interfaces (2022)
DOI:10.1021/acsami.2c11369
Ankita Phutela,Preeti Bhumla, Manjari Jain, and Saswata Bhattacharya
'Exploring strong and weak topological states on isostructural substitutions in TlBiSe2'
(2022)
DOI:arXiv preprint arXiv:2205.08950
Arindam Modak*, Deepika Gill, Akshay R. Mankar, Kamal K. Pant*, Vidha Bhasin, Chandrani Nayak and Saswata Bhattacharya*
'Controlled synthesis of Ru-single-atoms on ordered mesoporous phosphine polymers for microwave-assisted conversion of biomass-derived sugars to artificial sweeteners'
Nanoscale (2022)
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Amar Kumar, Vineet Barwal, Ravi Kumar Meena, Sujeet Chaudhary, and Sharat Chandra
'B2-disorder Effects on the Structural, Electronic and Magnetic properties of Co2MnAl Heusler alloy'
Journal of Magnetism and Magnetic Materials (2022)
DOI:10.1016/j.jmmm.2022.169871
Sajjan Sheoran, Preeti Bhumla, and Saswata Bhattacharya
'Emergence of cubic ordered full-plane persistent spin textures in lead-free materials'
Phys. Rev. Materials (2022)
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P. Basera, S. Bhattacharya
'Band Gap Engineering in Cs2(NaxAg1–x)BiCl6 Double Perovskite Nanocrystals'
J. Phys. Chem. Lett. (2022)
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Deepika Gill, Gunjana Yadav and Saswata Bhattacharya
'Sn/Ge Substitution in ((CnH2n–1NH3)2PbI4; n = 3–6): An Emerging 2D Layered Hybrid Perovskites with Enhanced Optoelectronic Properties'
Journal of Physical Chemistry (2022)
DOI:10.1021/acs.jpcc.2c03409
Hushan Chand, Ashish Kumar, Preeti Bhumla, Banavath Raju Naik, Viswanath Balakrishnan, Saswata Bhattacharya, and Venkata Krishnan
'Scalable Production of Ultrathin Boron Nanosheets from a Low-Cost Precursor'
Advanced Material Interfaces (2022)
DOI:10.1002/admi.202200508
Ratul Paul, Chitra Sarkar, Manjari Jain, Shaojun Xu, Kashmiri Borah, Duy Quang Dao, Chih-Wen Pao, Saswata Bhattacharya * and John Mondal
'Ferrocene-derived Fe-metalated porous organic polymer for the core planarity-triggered detoxification of chemical warfare agents'
Chem. Commun. (2022)
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S. Tomar, D. Gill, K. Kondamudi, S. Upadhyayula*, S. Bhattacharya
'SO3 decomposition over silica-modified β-SiC supported CuFe2O4 catalyst: characterization, performance, and atomistic insights'
Nanoscale (2022)
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R.Paul, S. C. Shit, A. Singh, R. J. Wong, D. Q. Dao, B. Joseph, W. Liu, S.Bhattacharya, J. Mondal
'Organogel-assisted porous organic polymer embedding Cu NPs for selectivity control in the semi hydrogenation of alkynes'
Nanoscale (2022)
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M. Jain, P. Bhumla, M. Kumar, S. Bhattacharya
'Lead-Free Alloyed Double Perovskites: An Emerging Class of Materials for Optoelectronic Applications'
J. Phys. Chem. C (2022)
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Sajjan Sheoran ORCID logo*, Manish Kumar ORCID logo, Preeti Bhumla ORCID logo and Saswata Bhattacharya
'Rashba spin splitting and anomalous spin textures in the bulk ferroelectric oxide perovskite KIO3'
Materials Advances (2022)
DOI:10.1039/D1MA00912E
Srest Somay,K.B Balasubramanian
'Role of Cu2O surface terminations on interface conductivity with graphene'
Applied Surface Science (2022)
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Rishabh Ranjan,Siddharth Grover, Sourav Medya, Venkatesan Chakaravarthy, Yogish Sabharwal, Sayan Ranu
'GREED: A Neural Framework for Learning Graph Distance Functions'
NeurIPS (2022)
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Vishal Sharma, Daman Arora, Florian Geiber, Mausam and Parag Singla
'SymNet 2.0: Effectively handling Non-Fluents and Actions in Generalized Neural Policies for RDDL Relational MDPs'
Proceedings of the Thirty-Eighth Conference on Uncertainty in Artificial Intelligence (2022)
DOI:
Abhyuday Bhartiya, Kartikeya Badola, Mausam
'DiS-ReX: A Multilingual Dataset for Distantly Supervised Relation Extraction'
Annual Conference of the Association for Computational Linguistics (ACL). (2022)
DOI:10.48550/arXiv.2104.08655
Vipul Kumar Rathore, Kartikeya Badola, Parag Singla,Mausam.
'PARE: A Simple and Strong Baseline for Monolingual and Multilingual Distantly Supervised Relation Extraction'
Annual Conference of the Association for Computational Linguistics (ACL). (2022)
DOI:10.18653/v1/2022.acl-short.38
Keshav Kolluru, Muqeeth Mohammed, Shubham Mittal, Soumen Chakrabarti, Mausam
'Alignment-Augmented Consistent Translation for Multilingual Open Information Extraction'
Association for Computational Linguistics (2022)
DOI:10.18653/v1/2022.acl-long.179
Yatin Nandwani*, Vidit Jain*, Mausam and Parag Singla.
'“Neural Models for Output-Space Invariance in Combinatorial Problems'
Journal for Artificial Intelligence Research (JAIR) (2022)
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S. M. Thamil Kumaran and B. Premachandran
'Study of flow and heat transfer characteristics of saturated flow film boiling over two inline cylinders'
Physics of Fluids (2022)
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R. Kumar and B. Premachandran
'‘A coupled level set and volume of fluid method for three dimensional unstructured polyhedral meshes for boiling flows'
Int. J. Multiph. Flow (2022)
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Gideon A Lyngdoh, et al,
'Prediction of concrete strengths enabled by missing data imputation and interpretable machine learning'
Journal of Cement and Concrete Composites (2022)
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Shweta R Keshri, et al
'Elucidating the influence of structure and Ag+-Na+ ion-exchange on crack-resistance and ionic conductivity of Na3Al1.8Si1.65P1.8O12 glass electrolyte'
Acta Materialia (2022)
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Zaki,et.all
'Interpreting the optical properties of oxide glasses with machine learning and Shapely additive explanations'
, Journal of the American Ceramic Society (2022)
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Tanishq Gupta, Mohd Zaki, N. M. Anoop Krishnan & Mausam
'MatSciBERT: A materials domain language model for text mining and information extraction'
Journal of npj Computational Materials (2022)
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Sanjay Singh, Sankalan Mondal,Vikas Tiwari, Nagaraju Vodnala, Tarak Karmakar,Chinmoy Kumar Hazra
'Tandem Cooperative Friedel-Crafts Reaction of Aldehydes with Electron Deficient Arenes Through Catalyst-Activation via Hydrogen Bonding Network'
ChemRxiv (2022)
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Monika Kumari and Hemant K. Kashyap
'MoS2 Nanosheets Induced Destructive Alterations in Escherichia coli Bacterial Membrane '
Soft Matter (2022)
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Harender S. Dhattarwal and Hemant K. Kashyap
'Heterogeneity and Nanostructure of Superconcentrated LiTFSI-EmimTFSI Hybrid Aqueous Electrolytes: Beyond the 21 m Limit of WiSE'
J. Phys. Chem. (2022)
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Harender S. Dhattarwal, Jer-Lai Kuo and Hemant K. Kashyap
'Mechanistic Insight on the Stability of Ether and Fluorinated Ether Solvent-based Lithium Bis(fluoromethanesulfonyl) Electrolytes near Li Metal Surface'
J. Phys. Chem. C (2022)
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Monika Kumari, Shounak Roy, Amit Jaiswal, and Hemant K. Kashyap
'Anionic Lipid Clustering Mediated Bactericidal Activity and Selective Toxicity of Quaternary Ammonium Substituted Polycationic Pullulan Against Staphylococcus Aureus Bacterial Membrane'
Langmuir (2022)
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A Dalal, T Kushwaha, G Choudhir, Krishna K. Inampudi, T Karmakar, P Hariprasad, S. L. Gholap
'Computational Investigations on the Potential Role of Hygrophorones as Quorum Sensing Inhibitors against LasR Protein of Pseudomonas aeruginosa'
Journal of Biomolecular Structure and Dynamics (2022)
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Shobhna and Hemant K. Kashyap
'Deciphering Ethanol-Driven Swelling, Rupturing, Aggregation, and Fusion of Lipid Vesicles Using Coarse-Grained Molecular Dynamics Simulations'
Langmuir (2022)
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Monika Kumari, Pratibha Kumari, and Hemant K. Kashyap
'Structural adaptations in the bovine serum albumin protein in archetypal deep eutectic solvent reline and its aqueous mixtures'
Physical Chemistry Chemical Physics (2022)
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Shounak Roy, Monika Kumari, Prakash Haloi, Saurabh Chawla, V. Badireenath Konkimalla, Ajith Kumar, Hemant K. Kashyap*, and Amit Jaiswal
'Quaternary Ammonium Substituted Pullulan Accelerates Wound Healing and Disinfects Staphylococcus aureus Infected Wounds in Mouse Through an Atypical 'Non-Pore Forming' Pathway of Bacterial Membrane Disruption'
Biomater. Sci., (2022)
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V.Dhongde, A. Singh, J. Kala, U. Anjum, M. A. Haider, & S. Basu
'Radio-frequency magnetron sputtered thin-film La0.5Sr0.5Co0.95Nb0.05O3-δ perovskite electrodes for intermediate temperature symmetric solid oxide fuel cell (IT-SSOFC)'
Materials Report Energy (2022)
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A. Kumar, J. Iyer, F. Jalid, M. Ramteke, T. S. Khan, & M. A.Haider
'Machine Learning Enabled Screening of Single Atom Alloys: Predicting Reactivity Trend for Ethanol Dehydrogenation'
ChemCatChem (2022)
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J. Iyer, F. Jalid, T. S. Khan, & M. A. Haider, M. A.
'Tracing the reactivity of single atom alloys for ethanol dehydrogenation using ab initio simulations'
arXiv.org e-Print archive (Royal Society of Chemistry)
arXiv:2022
K. V. Haseena, M. Gupta, A. Madhu, A. Narang, M.I.Alam, & M. A. Haider
'Understanding Catalyst Inhibition from Biogenic Impurities in Transfer Hydrogenation of a Biorenewable Platform Chemical.'
Journal of Environmental Chemical Engineering (2022)
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M. K. Singh, J.Pati, D. Seth, J. Prasad, M. Agarwal, M. A. Haider, J. K. Chang, R. S. Dhaka
'Diffusion mechanism and electrochemical investigation of 1T phase Al–MoS2@rGO nano-composite as a high-performance anode for sodium-ion batteries'
Chemical Engineering Journal (2022)
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A. Venkatesha,D. Seth, M. Agarwal, M. A. Haider, A. J. Bhattacharya
'Probing the Na+/Li+-ions Insertion Mechanism in an Aqueous Mixed-Ion Rechargeable Batteries with NASICON-NaTi2(PO4)3 Anode and Olivine-LiFePO4 Cathode'
ChemElectroChem (2022)
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R. P. Mishra, S. Gupta, A. S. Rathore, G. Goel
'Multi-Level High-Throughput Screening for Discovery of Ligands That Inhibit Insulin Aggregation.'
Mol. Pharmaceutics (2022)
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Aniket S. Ambekar, Ulrich Rüde, Vivek V. Buwa
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Journal of Fluid Mechanics (2022)
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Aniket S. Ambekar, Ulrich Rüde, Vivek V. Buwa
'Particle-resolved simulations of local liquid spreading in packed beds: Effect of wettability at varying particle size'
Physics of Fluids (2022)
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Sirisha Parvathaneni, Sujay Karmakar, Vivek Buwa
'Eulerian Simulations of Bubbling and Jetting Regimes in a Fluidized bed'
Particuology (2022)
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Dhongde, V., Singh, A., Kala, J., Anjum, U., Haider, M. A. & Basu, S.
'Radio-frequency magnetron sputtered thin-film La0.5Sr0.5Co0.95Nb0.05O3-δ perovskite electrodes for intermediate temperature symmetric solid oxide fuel cell (IT-SSOFC)'
Materials Report: Energy (2022)
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Gahtori, J., Shrivastaw, V. K., Khan, T. S., Haider, M. A,Paul, S. & Bordoloi, A.
'Dopant induced modification of support-surface structure for high throughput conversion of CO in aqueous media'
Fuel (2022)
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Kumar, A., Iyer, J., Jalid, F., Ramteke, M., Khan, T.S. & Haider, M. A.
'Machine Learning Enabled Screening of Single Atom Alloys: Predicting Reactivity Trend for Ethanol Dehydrogenation'
ChemCatChem (2022)
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Iyer, J., Jalid, F., Khan, T.S. & Haider, M. A.
'Tracing the reactivity of single atom alloys for ethanol dehydrogenation using ab initio simulations'
Reaction Chemistry & Engineering (2022)
DOI:10.1039/D1RE00396H
Haseena, K. V., Gupta, M., Madhu, A., Narang, A., Alam, M. I., & Haider, M. A.
'Understanding Catalyst Inhibition from Biogenic Impurities in Transfer Hydrogenation of a Biorenewable Platform Chemical'
Journal of Environmental Chemical Engineering (2022)
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Pooja Jangir, Anushka Herale, Ratan Mohan, and Paresh Chokshi
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Aniket S. Ambekar, Christoph Schwarzmeier, Ulrich Rüde, Vivek V. Buwa
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AIChE J. (2022)
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Sirisha Parvathaneni, Sujay Karmakar, Vivek Buwa
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Journal of Particuology (2023)
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M. Kaushik, G. Shrivastav, T.S. Khan, M.A. Haider, and D. Bhatia
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American Chemical Society (2022)
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Chandra, V., Sandeep, S., Suhas, E., & Aneesh C. Subramanian (2022)
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Yadidya, B., & Rao, A. D. (2022)
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Yadidya, B., Rao A. D. & Latha G. (2022)
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Journal of Geophysical Research: Oceans, (2022)
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Jain, V., S. N. Tripathi, N. Tripathi, L. K. Sahu, S. Gaddamidi, A. K. Shukla, D. Bhattu,D. Ganguly
'Seasonal variability and source apportionment of non-methane VOCs using PTR-TOF-MS measurements in Delhi, India, Atmos. Environ., '
Atmospheric Environment (2022)
DOI:10.1016/j.atmosenv.2022.119163
Sarkar, T., S. Dey, D. Ganguly, L. Di Girolamo, Y. Hong (2022)
'Comparative assessment of a near-global view of individual cloud types from space-borne active and passive sensors and ground-based observations'
International Journal of Climatology (2022)
DOI:10.1002/joc.7693
Tripathi, N., L. K. Sahu, L. Wang, P. Vats, M. Soni, P. Kumar, R. V. Satish, D. Bhattu,R. Sahu, K. Patel, P. Rai, V. Kumar, N. Rastogi, N. Ojha, S. Tiwari, D. Ganguly, et al.(2022)
'Characteristics of VOC composition at urban and suburban sites of New Delhi,India in winter'
Journal of Geophysical Research: Atmospheres (2022)
DOI:10.1029/2022JD036457
Bhattacharya, A., C. Venkataraman, T. Sarkar, A. K. Sharma, A. Sharma, S. Anand, D. Ganguly, et al. (2022)
'An Analysis of the Aerosol Lifecycle over India: COALESCE Intercomparision of Three General Circulation Models'
Journal of Geophysical Research: Atmospheres (2022)
DOI:10.1029/2022JD036457
Lalchandani, V., D. Srivastava, J. Dave, S. Mishra, N. Tripathi, A. K. Shukla, R. Sahu,N. M. Thamban, S. Gaddamidi, K. Dixit, D. Ganguly, et al. (2021)
'Effect of biomass burning on PM2.5 composition and secondary aerosol formation during post-monsoon and winter haze episodes in Delhi'
Journal of Geophysical Research: Atmospheres (2021)
DOI:10.1029/2021JD035232
Ghosh, S., N. Riemer, G. Giuliani, F. Giorgi, D. Ganguly, et al. (2021)
' Sensitivity of carbonaceous aerosol properties to the implementation of a dynamic aging parameterization in the regional climate model RegCM'
Journal of Geophysical Research: Atmospheres (2021)
DOI:10.1029/2020JD033613
Ghosh, S., S. Dey, D. Ganguly, S. Baidya Roy, and K. Bali (2022)
' Cleaner air would enhance India's annual solar energy production by 6-28 TWh,'
Environment Research Letter (2022)
DOI:10.1088/1748-9326/ac5d9a
M.Gupta, M.Mohan, and Shweta Bhati (2022)
'Assessment of Air Pollution Mitigation Measures on Secondary Pollutants PM10 and ozone using Chemical Transport Modelling over Megacity Delhi, India'
Urban Science (2022)
DOI:10.3390/urbansci6020027
D. A. Omoboyowa, G.Singh, John O. Fatoki & Oluwatoba E.Oyeneyin
'Computational investigation of phytochemicals from Abrusprecatorius seeds as modulators of peroxisome proliferator-activated receptor gamma (PPARγ)'
Journal of Biomolecular Structure and Dynamics (2022)
DOI:10.1080/07391102.2022.2091657
S Vashishtha, J Singh, and B Kundu
'Antimicrobial-resistant Neisseria gonorrhoeae can be targeted using inhibitors against evolutionary conserved l-asparaginase'
Journal of Cellular Biochemistry (2022)
DOI:10.1002/jcb.30271
K.Tewari, S.K Mishra, P.Salunke and A.Dewan
'Future projections of temperature and precipitation for Antarctica'
Environmental Research Letters (2022)
DOI:10.1088/1748-9326/ac43e2
N. Kumar, P.Mukherjee, Vamsi k. Chalamalla, A.Dewan, S. Balashubramanian
'Assessment of RANS-based turbulence model for forced plume dynamics in a linearly stratified environment'
Computers and Fluids (2022)
DOI:10.1016/j.compfluid.2021.10528
Bhumla P, Jain M, Sheoran S, Bhattacharya S
'Vacancy-Ordered Double Perovskites Cs2BI6(B = Pt, Pd, Te, Sn): An Emerging Class of Thermoelectric Materials'
Journal of Physical Chemistry Letters (2022)
DOI:10.1021/acs.jpclett.2c02852
Sarkar T, Anand S, Bhattacharya A, Sharma A, Venkataraman C, Sharma A, Ganguly D, Bhawar R
'Evaluation of the simulated aerosol optical properties over India: COALESCE model inter-comparison of three GCMs with ground and satellite observations'
Science of the Total Environment (2022)
DOI:10.1016/j.scitotenv.2022.158442
Phutela A, Bhumla P, Jain M, Bhattacharya S
'Exploring strong and weak topological states on isostructural substitutions in TlBiSe 2'
Scientific Reports (2022)
DOI:10.1038/s41598-022-26445-y
Tiwari A, Kumar S, Choudhir G, Singh G, Gangwar U, Sharma V, Srivastava RK, Sharma S
'Bioactive metabolites of edible mushrooms efficacious against androgenic alopecia: Targeting SRD5A2 using computational approach'
Journal of Herbal Medicine (2022)
DOI:10.1016/j.hermed.2022.100611
Kuntla SK, Saharia M, Kirstetter P
'Global-scale characterization of streamflow extremes'
Journal of Hydrology (2022)
DOI:10.1016/j.jhydrol.2022.128668
Yadidya B, Rao AD
'Projected climate variability of internal waves in the Andaman Sea'
Communications Earth and Environment (2022)
DOI:10.1038/s43247-022-00574-8
Seelanki V, Nigam T, Pant V
'Unravelling the roles of Indian Ocean Dipole and El-Niño on winter primary productivity over the Arabian Sea'
Deep-Sea Research Part I: Oceanographic Research Papers (2022)
DOI:10.1016/j.dsr.2022.103913
Saha S, Vashishtha S, Kundu B, Ghosh M
'In-silico design of an immunoinformatics based multi-epitope vaccine against Leishmania donovani'
BMC Bioinformatics (2022)
DOI:10.1186/s12859-022-04816-6
Gupta T, Zaki M, Krishnan NM, Mausam
'MatSciBERT: A materials domain language model for text mining and information extraction'
npj Computational Materials (2022)
DOI:10.1038/s41524-022-00784-w
Nain A, Kumar M, Banerjee M
'Oligomers of hepatitis A virus (HAV) capsid protein VP1 generated in a heterologous expression system'
Microbial Cell Factories (2022)
DOI:10.1186/s12934-022-01780-x
Gahtori J, Kumar Shrivastaw V, Khan TS, Ali Haider M, Paul S, Bordoloi A
'Dopant induced modification of support-surface structure for high throughput conversion of CO in aqueous media'
Fuel (2022)
DOI:10.1016/j.fuel.2022.124961
Modak A, Gill D, Mankar AR, Pant KK, Bhasin V, Nayak C, Bhattacharya S
'Controlled synthesis of Ru-single-atoms on ordered mesoporous phosphine polymers for microwave-assisted conversion of biomass-derived sugars to artificial sweeteners'
Nanoscale (2022)
DOI:10.1039/d2nr03645b
Seelanki V, Nigam T, Pant V
'Inconsistent response of biophysical characteristics in the western Bay of Bengal associated with positive Indian Ocean dipole'
Oceanologia (2022)
DOI:10.1016/j.oceano.2022.04.003
Chandra V, Sandeep S, Suhas E, Subramanian AC
'Weakening of Indian Summer Monsoon Synoptic Activity in Response to Polar Sea Ice Melt Induced by Albedo Reduction in a Climate Model'
Earth and Space Science (2022)
DOI:10.1029/2021EA002185
Sheoran S, Bhumla P, Bhattacharya S
'Emergence of cubic ordered full-plane persistent spin textures in lead-free materials'
Physical Review Materials (2022)
DOI:10.1103/PhysRevMaterials.6.094602
Kumar R, Angom D, Mani BK
'Fock-space perturbed relativistic coupled-cluster theory for electric dipole polarizability of one-valence atomic systems: Application to Al and in'
Physical Review A (2022)
DOI:10.1103/PhysRevA.106.032801
Zaki M, Namireddy SR, Pittie T, Bihani V, Keshri SR, Venugopal V, Gosvami NN, Jayadeva, Krishnan NM
'Natural language processing-guided meta-analysis and structure factor database extraction from glass literature'
Journal of Non-Crystalline Solids: X (2022)
DOI:10.1016/j.nocx.2022.100103
Kumari M, Kashyap HK
'MoS2 nanosheet induced destructive alterations in the Escherichia coli bacterial membrane'
Soft Matter (2022)
DOI:10.1039/d2sm00871h
Gill D, Yadav G, Bhattacharya S
'Sn/Ge Substitution in ((CnH2 n-1NH3)2PbI4; N = 3-6): An Emerging 2D Layered Hybrid Perovskites with Enhanced Optoelectronic Properties'
Journal of Physical Chemistry C (2022)
DOI:10.1021/acs.jpcc.2c03409
Zeeshan M, Vishwakarma CK, Mani BK
'Low lattice thermal conductivity in Zintl phases Na2AuBi and Na2AuSb: An ab initio study'
Physical Review Materials (2022)
DOI:10.1103/PhysRevMaterials.6.085404
Rao S, Sharma P, Kanseri B
'Investigation of quadrature squeezing in parametric downconversion with a partially coherent pump'
Journal of the Optical Society of America B: Optical Physics (2022)
DOI:10.1364/JOSAB.452481
Chand H, Kumar A, Bhumla P, Naik BR, Balakrishnan V, Bhattacharya S, Krishnan V
'Scalable Production of Ultrathin Boron Nanosheets from a Low-Cost Precursor'
Advanced Materials Interfaces (2022)
DOI:10.1002/admi.202200508
Basera P, Bhattacharya S
'Chalcogenide Perovskites (ABS3; A = Ba, Ca, Sr; B = Hf, Sn): An Emerging Class of Semiconductors for Optoelectronics'
Journal of Physical Chemistry Letters (2022)
DOI:10.1021/acs.jpclett.2c01337
Kumari M, Roy S, Jaiswal A, Kashyap HK
'Anionic Lipid Clustering-Mediated Bactericidal Activity and Selective Toxicity of Quaternary Ammonium-Substituted Polycationic Pullulan against the Staphylococcus aureus Bacterial Membrane'
Langmuir (2022)
DOI:10.1021/acs.langmuir.2c00871
Ambekar AS, Rüde U, Buwa VV
'Particle-resolved simulations of local liquid spreading in packed beds: Effect of wettability at varying particle size'
Physics of Fluids (2022)
DOI:10.1063/5.0096157
Khawar O, Baig MF, Sanghi S
'Counter-rotating Taylor-Couette flows with radial temperature gradient'
International Journal of Heat and Fluid Flow (2022)
DOI:10.1016/j.ijheatfluidflow.2022.108980
Jain M, Bhumla P, Kumar M, Bhattacharya S
'Lead-Free Alloyed Double Perovskites: An Emerging Class of Materials for Optoelectronic Applications'
Journal of Physical Chemistry C (2022)
DOI:10.1021/acs.jpcc.2c00102
Bernhofen MV, Cooper S, Trigg M, Mdee A, Carr A, Bhave A, Solano-Correa YT, Pencue-Fierro EL, Teferi E, Haile AT, Yusop Z, Alias NE, Sa'adi Z, Bin Ramzan MA, Dhanya CT, Shukla P
'The Role of Global Data Sets for Riverine Flood Risk Management at National Scales'
Water Resources Research (2022)
DOI:10.1029/2021WR031555
Yadidya B, Rao AD, Latha G
'Investigation of Internal Tides Variability in the Andaman Sea: Observations and Simulations'
Journal of Geophysical Research: Oceans (2022)
DOI:10.1029/2021JC018321
Prakash KR, Pant V, Udaya Bhaskar TV, Chandra N
'What Made the Sustained Intensification of Tropical Cyclone Fani in the Bay of Bengal? An Investigation Using Coupled Atmosphere–Ocean Model'
Atmosphere (2022)
DOI:10.3390/atmos13040535
Lyngdoh GA, Zaki M, Krishnan NM, Das S
'Prediction of concrete strengths enabled by missing data imputation and interpretable machine learning'
Cement and Concrete Composites (2022)
DOI:10.1016/j.cemconcomp.2022.104414
Haseena KV, Gupta M, Madhu A, Narang A, Alam MI, Haider MA
'Understanding catalyst inhibition from biogenic impurities in transfer hydrogenation of a biorenewable platform chemical'
Journal of Environmental Chemical Engineering (2022)
DOI:10.1016/j.jece.2022.107132
Kumari M, Kumari P, Kashyap HK
'Structural adaptations in the bovine serum albumin protein in archetypal deep eutectic solvent reline and its aqueous mixtures'
Physical Chemistry Chemical Physics (2022)
DOI:10.1039/d1cp05829k
Shobhna N, Kashyap HK
'Deciphering Ethanol-Driven Swelling, Rupturing, Aggregation, and Fusion of Lipid Vesicles Using Coarse-Grained Molecular Dynamics Simulations'
Langmuir (2022)
DOI:10.1021/acs.langmuir.1c02763
Birdi N, Underwood TL, Wilding NB, Puri S, Banerjee V
'Equilibrium phases and domain growth kinetics of calamitic liquid crystals'
Physical Review E (2022)
DOI:10.1103/PhysRevE.105.024706
Roy S, Kumari M, Haloi P, Chawla S, Konkimalla VB, Kumar A, Kashyap HK, Jaiswal A
'Quaternary ammonium substituted pullulan accelerates wound healing and disinfects: Staphylococcus aureus infected wounds in mouse through an atypical 'non-pore forming' pathway of bacterial membrane disruption'
Biomaterials Science (2022)
DOI:10.1039/d1bm01542g
Kumar A, Iyer J, Jalid F, Ramteke M, Khan TS, Haider MA
'Machine Learning Enabled Screening of Single Atom Alloys: Predicting Reactivity Trend for Ethanol Dehydrogenation'
ChemCatChem (2022)
DOI:10.1002/cctc.202101481
Venkatesha A, Seth D, Varma RM, Das S, Agarwal M, Haider MA, Bhattacharyya AJ
'Probing the Na+/Li+-ions Insertion Mechanism in an Aqueous Mixed-Ion Rechargeable Batteries with NASICON-NaTi2(PO4)3 Anode and Olivine-LiFePO4 Cathode'
ChemElectroChem (2022)
DOI:10.1002/celc.202201013
Swain A, Choudhir G, Prabakaran D, Hariprasad P
'Molecular docking, dynamics simulation and pharmacokinetic studies of Cyperus articulatus essential oil metabolites as inhibitors of Staphylococcus aureus'
Journal of Biomolecular Structure and Dynamics (2022)
DOI:10.1080/07391102.2022.2145371
Khawar O, Baig MF, Sanghi S
'Drag reduction using velocity control in Taylor–Couette flows'
Journal of Turbulence (2022)
DOI:10.1080/14685248.2022.2109653
Saroha S, Sinha SS
'Improved scale-resolved predictions of flow and heat transfer past a bluff body using partially averaged Navier–Stokes and a high-order eddy viscosity closure'
Proceedings of the Institution of Mechanical Engineers, Part G: Journal of Aerospace Engineering (2022)
DOI:10.1177/09544100221108609
Roy S, Roy S
'Modelling of binary fluidization of coal and ash and validation using radioactive particle tracking and densitometry'
Canadian Journal of Chemical Engineering (2022)
DOI:10.1002/cjce.24430
Tomar S, Gill D, Kondamudi K, Upadhyayula S, Bhattacharya S
'SO3 decomposition over silica-modified β-SiC supported CuFe2O4 catalyst: characterization, performance, and atomistic insights'
Nanoscale (2022)
DOI:10.1039/d2nr01086k
Kumar S, Dhawan R, Singh DK, Malik HK
'Diagnostic of laser wakefield acceleration with ultra – Short laser pulse by using SMILEI PIC code'
Materials Today: Proceedings (2022)
DOI:10.1016/j.matpr.2022.04.028
Sheoran S, Kumar M, Bhumla P, Bhattacharya S
'Rashba spin splitting and anomalous spin textures in the bulk ferroelectric oxide perovskite KIO3'
Materials Advances (2022)
DOI:10.1039/d1ma00912e
Naskar M, Ash S, Panda DP, Vishwakarma CK, Mani BK, Sundaresan A, Ganguli AK
'Experimental and first-principles studies on superconductivity in noncentrosymmetric La3Se4'
Physical Review B (2022)
DOI:10.1103/PhysRevB.105.014513
Radhakrishnan N, Kaul SC, Wadhwa R, Sundar D
'Phosphatidylserine Exposed Lipid Bilayer Models for Understanding Cancer Cell Selectivity of Natural Compounds: A Molecular Dynamics Simulation Study'
Membranes (2022)
DOI:10.3390/membranes12010064
Lyngdoh GA, Kelter NK, Doner S, Krishnan NM, Das S
'Elucidating the auxetic behavior of cementitious cellular composites using finite element analysis and interpretable machine learning'
Materials and Design (2022)
DOI:10.1016/j.matdes.2021.110341
Iyer J, Jalid F, Khan TS, Haider MA
'Tracing the reactivity of single atom alloys for ethanol dehydrogenation using: Ab initio simulations'
Reaction Chemistry and Engineering (2022)
DOI:10.1039/d1re00396h

2021

A.Malik and H.K. Kashyap
'Multiple evidences of dynamic heterogeneity in hydrophobic deep eutectic solvents'
J. Chem. Phys. (2021)
DOI:10.1063/5.0054699
S. Bhattacharya and D.K. Dubey
'Impact of Variations in Water Concentration on the Nanomechanical Behavior of Type I Collagen Microfibrils in Annulus Fibrosus'
J Biomech Eng. (2022)
DOI:10.1115/1.4052563
S. Bhattacharya and D.K. Dubey
'Radial variations in mechanical behaviour and fibrillar structure in annulus fibrosus has foundations at molecular length-scale: Insights from molecular dynamics simulations of type I and type II collagen molecules'
Journal of Materials Research (2021)
DOI:10.1557/s43578-021-00376-2
S.Khurana, Md. Samim Hassan,P.Yadav,D.Ghosh and S.Sapra
'Impact of Bifunctional Ligands on Charge Transfer Kinetics in CsPbBr3−CdSe/CdS/ZnS Nanohybrids'
J. Phys. Chem. Lett. (2022)
DOI:10.1021/acs.jpclett.2c00067
N.Arora and P.Das
'Spin wave spectral probing of degenerate microstates in building block of square artificial spin ice'
AIP Advances (2021)
DOI:10.1063/9.0000175
G.Choudhir,S.Sharma and P.Hariprasad
'A combinatorial approach to screen structurally diverse acetylcholinesterase inhibitory plant secondary metabolites targeting Alzheimer’s disease'
Journal of Biomolecular Structure and Dynamics (2021)
DOI:10.1080/07391102.2021.1962408
D.Pant, D.Talukder, D.Kumar, R.Pandey, A.Seth and C.Arora
'Use of Metric Learning for the Recognition of Handwritten Digits, and its Application to Increase the Outreach of Voice-based Communication Platforms'
(2022)
DOI:
A.S. Ambekar and V.V. Buwa
'Volume-of-Fluid (VOF) Simulations of Pore-resolved Two-phase Flow through Porous Media, ISCRE 26 & APCRE 9'
(2021)
DOI:
P.Das, R.Gupta, Sachinraj D. and V.V. Buwa
'Eulerian Simulations of Mono- & Poly-Dispersed Liquid-Solid Flow through a Horizontal Slurry Pipe'
(2021)
DOI:
S.Biswas , V.Singh, and V.V.Buwa
'Role of Slag Layer in Liquid-Phase Mixing in a Basic Oxygen Furnace (BOF): Cold Flow Measurements and Eulerian Multifluid Simulations'
(2021)
DOI:
S.Biswas,S.Sen,V.V. Buwa
'Simulations of a Bubble Plume Rising in Two Immiscible Liquids'
(2021)
DOI:
A.Kumari and Vivek V. Buwa
'Effect of Particle-Wall and Particle-Particle Contact on Heat Transfer Analysis through Particle-Resolved CFD Simulation'
(2021)
DOI:
R.S.Gulia, Y.Haroun, F.Augier and Vivek V. Buwa
' Eulerian Simulations of Local Liquid Distribution in a Trickle Bed: Effect of Particle Shape and Physical Properties'
(2022)
DOI:
S.Kumar,S.Sujata and V. V. Buwa
' Eulerian multi-fluid simulations of gas volume fraction fluctuations in dense gas-liquid flow in bubble columns'
(2021)
DOI:
A. S. Ambekar , R. S. Gulia , and V. V. Buwa
'Dynamics of Particle-scale Liquid Distribution in Trickle Beds: Measurements and Volume-of-Fluid Simulations'
(2022)
DOI:
A.S. Ambekar,C.Schwarzmeier,U.Rüde, and V.V.Buwa
'Particle-resolved Simulations of Turbulent Flow through Packed Bed Reactors: Comparison of Flow Simulations using RANS, LES and DNS, ISCRE 26 & APCRE 9'
(2021)
DOI:
M.Zaki,V.Venugopal,R.Bhattoo,S.Bishnoi,S.K.Singh,A.R. Allu,Jayadeva and N. M. Anoop Krishnan
'Interpreting the optical properties of oxide glasses with machine learning and shapely additive explanations'
(2021)
DOI:10.1111/jace.18345
R. P. Mishra and Gaurav Goel
'Multiscale Model for Quantitative Prediction of Insulin Aggregation Nucleation Kinetics'
Journal of Chemical Theory and Computation (2021)
DOI:10.1021/acs.jctc.1c00499
A.S. Ambekar,S.Mondal and Vivek.V. Buwa
'Pore-resolved volume-of-fluid simulations of two-phase flow in porous media: Pore-scale flow mechanisms and regime map'
Physics of Fluids (2021)
DOI:10.1063/5.0064833
N.K.Reddy,S.Gahlot,S.Baidya Roy and V.K.Sehgal
'Carbon fluxes in spring wheat agroecosystems of India'
(2021)
DOI:
V.Seelanki and V.Pant
'An Evaluation of the Impact of Pandemic Driven Lockdown on the Phytoplankton Biomass Over the North Indian Ocean Using Observations and Model'
frontiers in Marine Science (2021)
DOI:10.3389/fmars.2021.722401
M. Gupta and M. Mohan
'Assessment of Aerosol Mechanisms and Aerosol Meteorology Feedback over an Urban Airshed in India using a Chemical Transport Model'
Atmosphere (2021)
DOI:10.3390/atmos12111417
M.Ahuja and M.R. Bhatnagar
'Performance Analysis and Receiver Design of SpatioTemporal Coded Modulation Scheme for Diffusion-Based Molecular MIMO Systems'
IEEE/Transactions on Molecular, Biological and Multi-Scale Communications (2021)
DOI:10.1109/TMBMC.2021.3118950
M.Ahuja and M.R. Bhatnagar
'A Spatio-Temporal Coded Modulation Scheme for Molecular MIMO Systems'
IEEE(2021) (2021)
DOI:10.1109/COMSNETS51098.2021.9352849
H.Singh,S.Chakrabarti,P.Jain,S.Roy Choudhury and Mausam
'Multilingual Knowledge Graph Completion with Joint Relation and Entity Alignment'
(2021)
DOI:10.48550/arXiv.2104.08804
S.Tuli,R.Bansal,R.Paul and Mausam
'TANGO: Commonsense Generalization in Predicting Tool Interactions for Mobile Manipulators'
arXiv.org e-Print archive (2020)
DOI:10.48550/arXiv.2105.04556
D.Raghu,S.Agarwal,S.Joshi and Mausam
'End-to-End Learning of Flowchart Grounded Task-Oriented Dialogs'
arXiv.org e-Print archive (2021)
DOI:10.48550/arXiv.2109.07263
S.R. Keshri, S.Ganisetti, R.Kumar, A.Gaddam, K.Illath, T.G. Ajithkumar, S.Balaji, K. Annapurna, N.Nasani, N.M. Anoop Krishnan and Amarnath R. Allu
'Ionic Conductivity of Na3Al2P3O12 Glass Electrolytes—Role of Charge Compensators'
American Chemical Society (2021)
DOI:10.1021/acs.inorgchem.1c01280
Mohd Zaki,Jayadeva and N.M. Anoop Krishnan
'Extracting processing and testing parameters from materials science literature for improved property prediction of glasses'
Chemical Engineering and Processing - Process Intensification (2021)
DOI:10.1016/j.cep.2021.108607
S.Singh,R.Punia,K.K. Pant and P.Biswas
'Effect of work-function and morphology of heterostructure components on CO2 reduction photo-catalytic activity of MoS2−Cu2O heterostructure'
Chemical Engineering Journal (2020)
DOI:10.1016/j.cej.2021.132709
A.S. Ambekar,C.Schwarzmeier,U.Rüde and V.V. Buwa
'Particle-resolved turbulent flow in a packed bed: RANS, LES, and DNS simulations'
AIChe (2022)
DOI:10.1002/aic.17615
A.S. Ambekar,S.Mondal and Vivek V. Buwa
'Pore-resolved volume-of-fluid simulations of two-phase flow in porous media: Pore-scale flow mechanisms and regime map'
Physics of Fluids (2021)
DOI:10.1063/5.0064833
H.Singh,A.Chenna,U.Gangwar,Julie Borah,G.Goel and V. Haridas
'Bispidine as a β-strand nucleator: from a β-arch to self-assembled cages and vesicles'
Chemical Science (2021)
DOI:10.1039/D1SC04860K
S.Sikdar,M.Banerjee and S.Vemparala
'Effect of cholesterol on the membrane partitioning dynamics of hepatitis A virus-2B peptide'
(2021)
DOI:10.1039/D1SM01019K
S.Tanweer, A.Dewan and S.Sanghi
'Effects of wake confinement and buoyancy on three-dimensional flow transitions for a square cylinder near a moving wall'
Physics of Fluids (2021)
DOI:10.1063/5.0064916
R. Kumar, A. Jan and M. Bauch
'Effect of irradiation on the atomic structure of borosilicate glasses'
American Ceramic Society (2020)
DOI:10.1111/jace.18013
V. Sharma, M. Zaki, K. N. Jha, N. M. Anoop Krishnan
'Machine learning-aided cost prediction and optimization in construction operations. Engineering.'
Engineering, Construction and Architectural Management (2021)
DOI:10.1108/ECAM-10-2020-0778
S. Kasimuthumaniyan, N. N. Gosvami and N. M. A. Krishnan
'Towards understanding the scratchability in functional glasses. Ceramics International'
Ceramics International (2021)
DOI:10.1016/j.ceramint.2021.04.233
V. Venugopal, S. Sahoo, M. Zaki, M. Agarwal, N. N. Gosvami and N. M. A. Krishnan
'Looking Through Glass: Knowledge Discovery from Materials Science Literature using Natural Language Processing'
arXiv.org e-Print archive (2021)
arXiv:arXiv:2101.01508
N. Katyal, S. Sharma, and S. Deep
'Delving into controversial dichotomy of direct and indirect mechanisms of Trehalose: In search of unanimous consensus'
J Mol Liq (2021)
DOI:10.1016/j.molliq.2021.116656
A. Gupta, H. S. Dhattarwal, and H. K. Kashyap
'Structure of Cholinium Glycinate Biocompatible Ionic Liquid at Graphite Electrode Interface'
J. Chem. Phys. (2021)
DOI:10.1063/5.0049171
H. S. Dhattarwal and H. K. Kashyap
'Unique and generic structural features of cholinium amino acid-based biocompatible ionic liquids'
Phys. Chem. Chem. Phys. (2021)
DOI:10.1039/D1CP00937K
K. S. S. S Srujan, S. Sandeep, and E. Suhas
'‘Downstream and In Situ Genesis of Monsoon Low-Pressure Systems in Climate Models'
Earth and Space Sciences (2021)
DOI:10.1029/2021EA001741
S. Ravindran, V. Pant, A. K. Mitra, and A. Kumar
'Spatio-temporal variability of sea-ice and ocean parameters over the Arctic Ocean in response to a warming climate'
Polar Science (2021)
DOI:10.1016/j.polar.2021.100721
V. Seelanki and V. Pant
'Diversity in the Simulation of Chlorophyll Concentration by CMIP5 Earth System Models over the Indian Ocean'
Marine Geodesy (2021)
DOI:10.1080/01490419.2021.1909193.
B. Yadidya, A. D. Rao and S. Mohanty
'‘Simulation of diurnal variability in vertical density structure using a coupled model'
’ Scientific Reports, 11, 10916 (2021)
DOI:10.1038/s41598-021-90426-w
S. Pandey, A. D. Rao and R. Haldar
'Modeling of coastal inundation in response to a tropical cyclone using a coupled hydraulic HEC-RAS and ADCIRC model'
Geophysical Research: Oceans (2021)
DOI:10.1029/2020JC016810
Anshika, R.K.Kunchala, R. Attada, R. K.Vellore, V. K.Soni, M. Mohan, N. Chilukotie
'‘On the understanding of surface ozone variability, its preursors and their associations with atmospheric conditions over the Delhi region'
Atmospheric Research (2021)
DOI:10.1016/j.atmosres.2021.105653
A. P.Sati, and M. Mohan
'Impact of urban sprawls on thunderstorm episodes: Assessment using WRF model over central-national capital region of India'
Urban Climate (2021)
DOI:10.1016/j.uclim.2021.100869
K. Tewari, S. K. Mishra, A. Dewan, A. Anand, and In-Sik Kang
' Response of the Atmosphere to Orographic Forcings: Insight from Idealized Simulations'
J. of the Atmospheric Sciences (2021)
DOI:10.1175/JAS-D-19-0335.1
H. H. Khan, S.F. Anwar, N. Hasan, and S. Sanghi
'Laminar to turbulent transition in afinite length square duct subjected to inlet disturbance'
Physics of Fluids (2021)
DOI:10.1063/5.0048876
A. Gupta, H. K. Kashyap
'Nanoscale heterogeneity, hydrogen bonding and their temperature dependence in cholinium phenylalaninate bio-ionic liquid'
Molecular Liquids (2021)
DOI:10.1016/j.molliq.2021.115329
A. Malik and H. K. Kashyap
'Heterogeneity in hydrophobic deep eutectic solvents: SAXS prepeak and local environments'
Physical Chemistry Chemical Physics (2021)
DOI:10.1039/D0CP05407K
H. S. Dhattarwal, R. C. Remsing and H. K. Kashyap
'Intercalation–deintercalation of water-in-salt electrolytes in nanoscale hydrophobic confinement'
Physical Chemistry Chemical Physics (2021)
DOI: 10.1039/D0NR08163A
A. Malik, H. S. Dhattarwal, and H. K. Kashyap
'Distinct Solvation Structures of CO2 and SO2 in Reline and Ethaline Deep Eutectic Solvents Revealed by AIMD Simulations'
Phys. Chem. (2021)
DOI:10.1021/acs.jpcb.0c09824
P. Gunwani, A. P. Sati, M. Mohan and M. Gupta
'Assessment of physical parameterization schemes in WRF over national capital region of India'
Meteorology and Atmospheric Physics (2021)
DOI:10.1007/s00703-020-00757-y
C. Manchanda, M. Kumar, V. Singh, M. Faisal, N. Hazarika, A. Shukla, V. Lalchandani, V. Goel, N. Thamban, D. Ganguly
'Variation in chemical composition and sources of PM2.5 during the COVID-19 lockdown in Delhi'
Environment International (2021)
DOI:10.1016/j.envint.2021.106541
A. Singh, N. Rastogi, V. Kumar, J. G. Slowik, R. Satish, V. Lalchandani, N. Thamban, P. Rai, D. Bhattu, P. Vats, D. Ganguly
'Sources and characteristics of light-absorbing fine particulates over Delhi through the synergy of real-time optical and chemical measurements'
Atmospheric Environment (2021)
DOI:10.1016/j.atmosenv.2021.118338
V. Lalchandani, V. Kumar, A. Tobler, N. M. Thamban, S. Mishra, J. G. Slowik, D. Bhattu, P. Rai, R. Satish, D. Ganguly
'Real-time characterization and source apportionment of fine particular matter in the Delhi megacity area during late winter'
Science of the Total Environment (2021)
DOI:10.1016/j.scitotenv.2021.145324
R. Pathak, H. P. Dasari, A. Subramanian, O. Knio, S. Sahany, S. K. Mishra, I. Hoteit
'Uncertainty Quantification and Bayesian Inference of Cloud Parameterization in the Single Column Community Atmosphere Model (SCAM6)'
Frontiers in Climate (2021)
DOI:10.3389/fclim.2021.670740
Y. Nandwani, D. Jindal, Mausam, P. Singla
'Neural Learning of One-of-Many Solutions for Combinatorial Problems in Structured Output Spaces'
arXiv.org e-Print archive (2021)
arXiv:arXiv:2008.11990
D. Raghu, N. Gupta, Mausam
'Unsupervised Learning of KB Queries in Task-Oriented Dialogs'
Transactions of the Association for Computational Linguistics (2021)
DOI:10.1162/tacl_a_00372
D. Contractor, B. Patra, Mausam, P. Singla
'Constrained BERT BiLSTM CRF for understanding multi-sentence entity-seeking questions'
Natural Language Engineering (2021)
DOI:10.1017/S1351324920000017
A Khullar, M Santosh, P Kumar, S Rahman, R Tripathi
'IndiaSat: A Pixel-Level Dataset for Land-Cover Classification on Three Satellite Systems'
(2021)
DOI:
A Khullar, M Santosh, P Kumar, S Rahman, R Tripathi
'Early Results from Automating Voice-based Question-Answering Services Among Low-income Populations in India'
(2021)
DOI:
Ravinder, V. Venugopal, S. Bishnoi, S. Singh, M. Zaki, H.S. Grover, M. Bauchy, M. Agarwal, N.M.A. Krishnan
'Artificial intelligence and machine learning in glass science and technology'
International Journal of Applied Glass Science (2021)
DOI:10.1111/ijag.15881
N.M.A. Krishnan, Y.L. Pape, G. Sant, M. Bauchy
'Disorder-induced expansion of silicate minerals arises from the breakage of weak topological constraints'
Journal of Non-Crystalline Solids (2021)
DOI:10.1016/j.jnoncrysol.2021.120846
H. S. Jhinjer, A. Singh, S. Bhattacharya, M. Jassal, A. Agrawal
'Metal-organic frameworks functionalized smart textiles for adsorptive removal of hazardous aromatic pollutants from ambient air'
Journal of Hazardous Materials (2021)
DOI:10.1016/j.jhazmat.2021.125056
D. Gill, P. Bhumla, M. Kumar, S. Bhattacharya
'High-throughput screening to modulate electronic and optical properties of alloyed Cs2AgBiCl6 for enhanced solar cell efficiency'
Journal of Physics: Materials (2021)
DOI:10.1088/2515-7639/abe7d6/meta
A. Singh, M. Jain, S. Bhattacharya
'MoS2 and Janus (MoSSe) based 2D van der Waals heterostructures: emerging direct Z-scheme photocatalysts'
Nanoscale Advances (2021)
DOI:10.1039/D1NA00154J
P. Bhumla, M. Kumar, S. Bhattacharya
'Theoretical insights into C–H bond activation of methane by transition metal clusters: the role of anharmonic effects'
Nanoscale Advances (2021)
DOI:10.1039/d0na00669f
A. Kumar, P. Bhumla, T. Parashchuk, S. Baran, S. Bhattacharya, K. T. Wojciechowski
'Engineering Electronic Structure and Lattice Dynamics to Achieve Enhanced Thermoelectric Performance of Mn–Sb Co-Doped GeTe'
Chem. Mater (2021)
DOI:10.1021/acs.chemmater.1c00331

2020

H. Ahmad, N. Hasan and S. Sanghi
'On the formation and sustenance of the compressible vortex rings in starting axisymmetric jets: A phenomenological approach'
Physics of Fluids (2020)
DOI:10.1063/5.0029187
S. Azimi and T. K. Gandhi
'Performance comparison of 3D correspondence grouping algorithm for 3D plant point clouds'
arXiv.org e-Print archive (2020)
arXiv:arXiv:1909.00866
H. Padole, S. D. Joshi and T. K. Gandhi
'Graph Wavelet-Based Multilevel Graph Coarsening and Its Application in Graph-CNN for Alzheimer’s Disease Detection'
IEEE Access (2020)
DOI:10.1109/ACCESS.2020.2983590
S. Ahuja, B. K. Panigrahi, N. Dey, V. Rajinikanth and T. K. Gandhi
'Deep transfer learning-based automated detection of COVID-19 from lung CT scan slices'
Applied Intelligence (2020)
DOI:10.1007/s10489-020-01826-w
G. Bhatt, H. Bansal, R. Singh and S. Agarwal
'How much complexity does an RNN architecture need to learn syntax-sensitive dependencies?'
ACL Student Research Workshop (2020)
DOI:10.18653/v1/2020.acl-srw.33
Pranav Bhagat, S. Kumar and A Seth
'Initial Lessons from Building an IVR-based Automated Question-Answering System'
ICTD (2020)
DOI:10.1145/3392561.3397581
B. K. Singh, S. Roy and V. V. Buwa
'Bubbling/slugging flow behavior in a cylindrical fluidized bed: ECT measurements and two-fluid simulations'
Chemical Engineering Journal (2020)
DOI:10.1016/j.cej.2019.123120
A. S. Ambekar, P. Mattey and V. V. Buwa
'Pore-resolved two-phase flow in a pseudo-3D porous medium: Measurements and volume-of-fluid simulations'
Chemical Engineering Science (2020)
DOI:10.1016/j.ces.2020.116128
S. K. Singh, A. Mishra, G. Goel, N. Chirmule and A. S. Rathore
'Modulation of granulocyte colony stimulating factor conformation and receptor binding by methionine oxidation'
Proteins (2020)
DOI:10.1002/prot.25995
S. Ghosh, T. S. Khan, A. Ghosh, A. H. Chowdhury, Md. A. Haider, A. Khan, Sk. M. Islam
'Utility of Silver Nanoparticles Embedded Covalent Organic Frameworks as Recyclable Catalysts for the Sustainable Synthesis of Cyclic Carbamates and 2-Oxazolidinones via Atmospheric Cyclizative CO2 Capture'
ACS Sustainable Chemistry & Engineering (2020)
DOI:10.1021/acssuschemeng.9b06704
T. S. Khan, S. Gupta, M. Ahmad, Md. I. Alam and Md. Ali Haider
'Effect of substituents and promoters on the Diels–Alder cycloaddition reaction in the biorenewable synthesis of trimellitic acid'
RSC Advances (2020)
DOI:10.1039/D0RA04318D
Y. Soni, S. Pradhan, M. K. Bamnia, A. K. Yadav, S. N. Jha, D. Bhattacharyya, T. S. Khan, M. A. Haider and C. P. Vinod
'Spectroscopic Evidences for the Size Dependent Generation of Pd Species Responsible for the Low Temperature CO Oxidation Activity on Pd-SBA-15 Nanocatalyst'
Applied Catalysis B: Environmental (2020)
DOI:10.1016/j.apcatb.2020.118934
Sonit Balyan, Md. A. Haider, T. S. Khan and K. K. Pant
'Boric acid treated HZSM-5 for improved catalyst activity in non-oxidative methane dehydroaromatization'
Catalysis Science & Technology (2020)
DOI:10.1039/D0CY00286K
E. Ahmad, T. S. Khan, Md. I. Alam, K. K. Panta and Md. A. Haider
'Understanding reaction kinetics, deprotonation and solvation of brønsted acidic protons in heteropolyacid catalyzed synthesis of biorenewable alkyl levulinates'
Chemical Engineering Journa (2020)
DOI:10.1016/j.cej.2020.125916
P. Rai, M. Furger, I. El Haddad, V. Kumar, L. Wang, A. Singh, K. Dixit, D. Bhattu, Jean-Eudes Petit, D. Ganguly, N. Rastogi, Urs Baltensperger, S. N. Tripathi, J. G. Slowik and André S. H. Prévôta
'Real-time measurement and source apportionment of elements in Delhi's atmosphere'
Science of The Total Environment (2020)
DOI:10.1016/j.scitotenv.2020.140332
H. H. Khan, S. F. Anwer, N. Hasan, and S. Sanghi
'Dynamics of coherent structures in turbulent square duct flow'
Physics of Fluids (2020)
DOI:10.1063/5.0001977
H. H. Khan, S. F. Anwer, N. Hasan and S. Sanghi
'The organized motion of characterized turbulent flow at low Reynolds number in a straight square duct'
SN Applied Sciences (2020)
DOI:10.1007/s42452-020-2538-1
P. Pandey, Prathosh AP, V. Kyatham, D. Mishra and T. R. Dastidar
'Target-Independent Domain Adaptation for WBC Classification using Generative Latent Search'
IEEE Transactions on Medical Imaging (2020)
DOI:10.1109/TMI.2020.3009029
S. Bhattacharya and D. K. Dubey
'Effect of aggrecan degradation on the nanomechanics of hyaluronan in extra-fibrillar matrix of annulus fibrosus: A molecular dynamics investigation'
Journal of the Mechanical Behavior of Biomedical Materials (2020)
DOI:10.1016/j.jmbbm.2020.103752
M. Patel, D. K. Dubey and S. P. Singh
'Phenomenological models of Bombyx mori silk fibroin and their mechanical behavior using molecular dynamics simulations'
Materials Science and Engineering: C (2020)
DOI:10.1016/j.msec.2019.110414
M. R. Pattnayak, R .K. Pandey and J. K. Dutt
'Performance behaviours of a self-acting gas journal bearing with a new bore design'
Tribology International (2020)
DOI:10.1016/j.triboint.2020.106418
M. Patel, D. K. Dubey. and S. P. Singh
'Investigations into the role of water concentration on mechanical behavior and nanomechanics of Bombyx mori silk fibroin using molecular dynamics simulations'
Journal of Materials Science (2020)
DOI:10.1007/s10853-020-05249-3
M Jain, A. Singh, P. Basera, M. Kumar and S. Bhattacharya
'Understanding the role of Sn substitution and Pb-□ in enhancing the optical properties and solar cell efficiency of CH(NH₂)₂Pb_1−x−ySn_x□yBr₃'
Journal of Materials Chemistry C (2020)
DOI:10.1039/D0TC01484B
D. Gill, M. Kumar, P. Basera, and S. Bhattacharya
'Understanding the Ionic Diffusivity in the (Meta)Stable (Un)doped Solid-State Electrolyte from First-Principles: A Case Study of LISICON'
The Journal of Physical Chemistry C (2020)
DOI:10.1021/acs.jpcc.0c03551
A. Singh, P. Basera, S. Saini, M. Kumar and S. Bhattacharya*
'Importance of Many-Body Dispersion in the Stability of Vacancies and Antisites in Free-Standing Monolayer of MoS₂ from First-Principles Approaches'
The Journal of Physical Chemistry C (2020)
DOI:10.1021/acs.jpcc.9b09396
R. Ravinder, K. H. Sridhara, S. Bishnoi, H. S. Grover, M. Bauchy, Jayadeva, H. Kodamana and N. M. A. Krishnan
'Deep learning aided rational design of oxide glasses'
Materials Horizons (2020)
DOI:10.1039/D0MH00162G
P. Bhaskar, R. Kumar, Y. Maurya, R.Ravinder, A. R. Allu, S. Das, N. N. Gosvamid, R. E.Youngman, M. S.Bødker, N. Mascaraque, M. M.Smedskjaer, M. Bauchy and N. M. A. Krishnan
'Cooling rate effects on the structure of 45S5 bioglass: Insights from experiments and simulations'
Journal of Non-Crystalline Solids (2020)
DOI:10.1016/j.jnoncrysol.2020.119952
S. Garg, A. Bajpai and Mausam
'Symbolic Network: Generalized Neural Policies for Relational MDPs'
arXiv.org e-Print archive (2020)
arXiv:arXiv:2002.07375
R. Bansal, S. Tuli, R. Paul and Mausam
'ToolNet: Using Commonsense Generalization for Predicting Tool Use for Robot Plan Synthesis'
arXiv.org e-Print archive (2020)
arXiv:arXiv:2006.05478
★ R. Mishra, L. M. Behera and S. Rana
'Binding of raloxifene to human complement fragment 5a (h_C5a): a perspective on cytokine storm and COVID19'
Journal of Biomolecular Structure and Dynamics (2020 ★ COVID19 Research from External Project)
DOI:10.1080/07391102.2020.1820381
S. Sharma and S. Deep
'In-Silico Drug Repurposing for Targeting SARS-CoV-2 Mpro'
ChemRxiv (2020)
DOI:10.26434/chemrxiv.12210845.v1
Shobhna, M. Kumari, and H. K. Kashyap)
'A coarse-grained model of dimethyl sulfoxide for molecular dynamics simulations with lipid membranes'
The Journal of Chemical Physics (2020)
DOI:10.1063/5.0014614
S. Borkotoky and M. Banerjee
'A computational prediction of SARS-CoV-2 structural protein inhibitors from Azadirachta indica (Neem)'
Journal of Biomolecular Structure and Dynamics (2020)
DOI:10.1080/07391102.2020.1774419
P. Pandey, Prathosh AP, V. Kyatham, D. Mishra and T. R. Dastidar
'Target-Independent Domain Adaptation for WBC Classification using Generative Latent Search'
IEEE Transactions on Medical Imaging (2020)
DOI:10.1109/TMI.2020.3009029
K. Kolluru, S. Aggarwal, V. Rathore, Mausam, S. Chakrabarti
'IMoJIE: Iterative Memory-Based Joint Open Information Extraction'
arXiv.org e-Print archive (2020)
arXiv:arXiv:2005.08178v1
C. Bansal, A. Singla, A. K. Singh, H. O. Ahlawat, M. Jain, P. Singh, P. Kumar, R. Saha, S. Taparia, S. Yadav and A. Seth
'Characterizing The Evolution Of Indian Cities Using Satellite Imagery And Open Street Maps'
ACM SIGCAS Conference on Computing and Sustainable Societies (2020)
DOI:10.1145/3378393.3402258
A. Tyagi, S. Ambekar, P. Pandey and Prathosh AP
'Unsupervised Domain Adaptation for Semantic Segmentation of NIR Images through Generative Latent Search'
arXiv.org e-Print archive (2020)
arXiv:arXiv:2006.08696v2
M. Goyal, V. Srivastava and Prathosh AP
'Detection of Glottal Closure Instants from Raw Speech using Convolutional Neural Networks'
arXiv.org e-Print archive (2020)
arXiv:arXiv:1804.10147
P. Pandey, Prathosh AP, M. Kohli and J. Pritchard
'Guided Weak Supervision for Action Recognition with Scarce Data to Assess Skills of Children with Autism'
AAAI Conference on Artificial Intelligence (2020)
DOI:10.1609/aaai.v34i01.5383
P. Pandey, M. Raman, S. Varambally and Prathosh AP
'Discrepancy Minimization in Domain Generalization with Generative Nearest Neighbors'
arXiv.org e-Print archive (2020)
arXiv:arXiv:2007.14284
A. K. Mondal, H. Asnani, P. Singla and Prathosh AP
'To Regularize or Not To Regularize? The Bias Variance Trade-off in Regularized AEs'
arXiv.org e-Print archive (2020)
arXiv:arXiv:2006.05838v1
Prathosh AP, V. Srivastava and M. Mishra
'Adversarial Approximate Inference for Speech to Electroglottograph Conversion'
IEEE/ACM Transactions on Audio, Speech, and Language Processing (2020)
DOI:10.1109/TASLP.2019.2942140
A. K. Mondal, S. P. Chowdhury, A. Jayendran, P. Singla, H. Asnani, Prathosh AP
'MaskAAE: Latent space optimization for Adversarial Auto-Encoders'
arXiv.org e-Print archive (2020)
arXiv:arXiv:1912.04564
D. Mishra, A. Jayendran and Prathosh AP
'Effect of the Latent Structure on Clustering With GANs'
IEEE Signal Processing Letters (2020)
DOI:10.1109/LSP.2020.2996935
P. Basera, M. Kumar, S. Saini, and S. Bhattacharya
'Reducing lead toxicity in the methylammonium lead halide MAPbI₃: Why Sn substitution should be preferred to Pb vacancy for optimum solar cell efficiency'
PHYSICAL REVIEW B (2020)
DOI:10.1103/PhysRevB.101.054108
Md. S. Hassan, P. Basera, S. Bera, M.Mittal, S.Ray, S. Bhattacharya and S. Sapra
'Enhanced Photocurrent Owing to Shuttling of Charge Carriers across 4-Aminothiophenol-Functionalized MoSe₂–CsPbBr₃ Nanohybrids'
ACS Applied Materials & Interfaces (2020)
DOI:10.1021/acsami.9b20050
S. Bishnoia, S. Singh, R. Ravinder, M. Bauchy, N. N. Gosvami, H. Kodamana and N. M. A. Krishnan
'Predicting Young's modulus of oxide glasses with sparse datasets using machine learning'
Journal of Non-Crystalline Solids (2020)
DOI:10.1016/j.jnoncrysol.2019.119643
R. Ravinder, P. Garg and N. M. A. Krishnan
'Glass Transition and Crystallization in Hexagonal Boron Nitride: Crucial Role of Orientational Order'
Advanced Theory and Simulations (2020)
DOI:10.1002/adts.201900174
N. K. Bhatia, P. Modi, S. Sharma, and S. Deep
'Quercetin and Baicalein Act as Potent Antiamyloidogenic and Fibril Destabilizing Agents for SOD1 Fibrils'
ACS Chemical Neuroscience (2020)
DOI:10.1021/acschemneuro.9b00677
K. Kumar, V. Khatri, F. Parveen, H. K. Kashyap and S. Upadhyayula
'Synthesis of an oxygenated fuel additive from a waste biomass derived aldehyde using a green catalyst: an experimental and DFT study'
Sustainable Energy & Fuels (2020)
DOI:10.1039/D0SE00100G
S. Kaur, A. Gupta and H. K. Kashyap
'How Hydration Affects the Microscopic Structural Morphology in a Deep Eutectic Solvent'
The Journal of Physical Chemistry (2020)
DOI:10.1021/acs.jpcb.9b11753
H. S. Dhattarwal, R. C. Remsing and H. K. Kashyap
'How Flexibility of the Nanoscale Solvophobic Confining Material Promotes Capillary Evaporation of Ionic Liquids'
The Journal of Physical Chemistry (2020)
DOI:10.1021/acs.jpcc.9b11755
Shobhna, M. Kumari and H. K.Kashyap
'Susceptibility of biomembrane structure towards amphiphiles, ionic liquids, and deep eutectic solvents'
Advances in Biomembranes and Lipid Self-Assembly (2020)
DOI:10.1016/bs.abl.2020.02.001
J. V. Puthussery, A. Singh, P. Rai, D. Bhattu, V. Kumar, P. Vats, M. Furger, N. Rastogi, J. G. Slowik, D. Ganguly, A. S. H. Prevot, S. N. Tripathi and V. Verma
'Real-Time Measurements of PM2.5 Oxidative Potential Using a Dithiothreitol Assay in Delhi, India'
Environmental Science & Technology Letters (2020)
DOI:10.1021/acs.estlett.0c00342
R. Bansal, P. Srivastava, A. S.Rathore and P. Chokshi
'Population balance modelling of aggregation of monoclonal antibody based therapeutic proteins'
Chemical Engineering Science (2020)
DOI:10.1016/j.ces.2020.115479
A. Mishra, R. Bansal, S. Sreenivasan, R. Dash, S. Joshi, R. Singh, A. S. Rathore and G. Goel
'Structure-Based Design of Small Peptide Ligands to Inhibit EarlyStage Protein Aggregation Nucleation'
Journal of Chemical Information and Modeling (2020)
DOI:10.1021/acs.jcim.0c00226
A. H. Thaker and V. V. Buwa
'Separation of Liquid‐Liquid Dispersion in a Batch Settler: CFD‐PBM Simulations Incorporating Interfacial Coalescence'
AIChE Journal (2020)
DOI:10.1002/aic.16983
S. Gupta and P. Chokshia)
'Confinement-induced ordering of grafted nanoparticles aided by diblock copolymers editors-pick'
Journal of Applied Physics (2020)
DOI:10.1063/1.5140738
S. Gupta and P. Chokshi
'Diblock copolymer templated self-assembly of grafted nanoparticles under circular pore confinement'
Journal of Soft Matter (2020)
DOI:10.1039/D0SM00124D
S. Saroha, K. Chakraborty, S. S. Sinha, and S. Lakshmipathy
'An OpenFOAM-based Evaluation of PANS Methodology in Conjunction with Non-Linear Eddy Viscosity in Simulating Flow Past a Heated Cylinder'
Journal of Applied Fluid Mechanics (2020)
DOI:10.36884/jafm.13.05.30894
S. Saroha, K. Chakraborty, S. S. Sinha and S. Lakshmipathy
'Evaluation of PANS Methodology With Nonlinear Eddy Viscosity Closure: Flow Past a Heated Sphere '
Journals of Fluids Engineering (2020)
DOI:10.1115/1.4047233
G. Shrivastav, T. S. Khan, M. Agarwal and M. A. Haider
'Elucidating the role of solvents in acid catalyzed dehydration of biorenewable hydroxy-lactones'
Reaction Chemistry and Engineering (2020)
DOI:10.1039/C9RE00261H
S. Saxena, T. S. Khan, F. Jalid, M. Ramtekeb and M. A. Haider
'In silico high throughput screening of bimetallic and single atom alloys using machine learning and ab initio microkinetic modelling'
Journal of Materials Chemistry A (2020)
DOI:10.1039/c9ta07651d

2019

R.D. Bharath, R. Panda, J. Raj, S Bhardwaj, S. Sinha, G. Chaitanya, K. Raghavendra, R. C. Mundlamuri, A. Arimappamagan, M. B. Rao, J. Rajeshwaran, K. Thennarasu, K. K. Majumdar, P. Satishchandra, T. K. Gandhi
'Machine learning identifies “rsfMRI epilepsy networks” in temporal lobe epilepsy'
European radiology (2019)
DOI:10.1007/s00330-019-5997-2
H. Gupta, S. Pradhan, R. Gogia, S. Srirangarajan, J. Phirani, and S. Ranu
'Deep Learning-Based Automatic Horizon Identification from Seismic Data'
Society of Petroleum Engineers (2020)
DOI:10.2118/196087-MS
N. M. A. Krishnan, R. Ravinder, R. Kumar, Y. L. Pape, G. Sant and M. Bauchy
'Density–stiffness scaling in minerals upon disordering: Irradiation vs. vitrification'
Acta Materialia (2019)
DOI:10.1016/j.actamat.2019.01.015
A. Upadhyay, S. Dey and P. Goyal
'A comparative assessment of regional representativeness of EDGAR and ECLIPSE emission inventories for air quality studies in India'
Atmospheric Environment (2019)
DOI:10.1016/j.atmosenv.2019.117182
H. S. Dhattarwal and H. K. Kashyap)
'Molecular dynamics investigation of wetting-dewetting behavior of model carbon material by 1-butyl-3-methylimidazolium acetate ionic liquid nanodroplet'
The Journal of Chemical Physics (2019)
DOI:10.1063/1.5131851
R. Mathur and K. AchutaRao
'A modelling exploration of the sensitivity of the India’s climate to irrigation'
Climate Dynamics (2019)
DOI:10.1007/s00382-019-05090-8
K. Chakraborty, S. Saroha and S. S. Sinha
'An Openfoam-based Extension of Low-re K-epsilon Model to the Partially-averaged Navier-stokes (pans) Methodology FOR Simulating Separated Flows with Heat Transfer'
Journal of Fluids Engineering (2019)
DOI:10.1115/1.4045209
N. Keswani and P. Das
'On the micromagnetic behavior of dipolar-coupled nanomagnets in defective square artificial spin ice systems'
Journal of Applied Physics (2019)
DOI:10.1063/1.5127262
P. Kumari and H. K. Kashyap
'DMSO induced dehydration of heterogeneous lipid bilayers and its impact on their structures'
The Journal of Chemical Physics (2019)
DOI:10.1063/1.5127852
R. Ravinder, A. Kumar, R. Kumar, P. Vangla and N. M. A. Krishnan
'Irradiation‐induced brittle‐to‐ductile transition in α‐quartz'
Journal of the American Ceramic Society (2019)
DOI:10.1111/jace.16951
K. R. Prakash, V. Pant and T. Nigam
'Effects of the Sea Surface Roughness and Sea Spray‐Induced Flux Parameterization on the Simulations of a Tropical Cyclone'
Journal of Geophysical Research: Atmospheres (2019)
DOI:10.1029/2018JD029760
M. Chandra, T. S. Khan, R. Shukla, S. Ahamad, A. Gupta, S. Basu, M. A. Haider and R. S. Dhaka
'Diffusion coefficient and electrochemical performance of NaVO3 anode in Li/Na batteries'
Electrochimica Acta (2019)
DOI:10.1016/j.electacta.2019.135293
P. Khan and G. Goel
'Martini Coarse-Grained Model for Clay–Polymer Nanocomposites'
The Journal of Physical Chemistry B 2019 (2019)
DOI:10.1021/acs.jpcb.9b06708
S. Gupta and P. Chokshi
'Interaction potential between polymer grafted nanosheets in an architecturally dissimilar polymer matrix'
Chemical Engineering Science (2019)
DOI:10.1016/j.ces.2019.115184
S. Gupta and P. Chokshi
'Self-assembly of grafted nanoparticles in the lamellar mesophase of a symmetric triblock copolymer'
Soft Matter (2019)
DOI:10.1039/C9SM01240K
S. Tanweer, A. Dewan and S. Sanghi
'Influence of three-dimensional wake transition on heat transfer from a square cylinder near a moving wall'
International Journal of Heat and Mass Transfer (2019)
DOI:10.1016/j.ijheatmasstransfer.2019.118986
P. Basera, S. Saini and S. Bhattacharya
'Self energy and excitonic effect in (un)doped TiO2 anatase: a comparative study of hybrid DFT, GW and BSE to explore optical properties'
Journal of Materials Chemistry C (2019)
DOI:10.1039/c9tc05002g
P. Kumari, M. Kumari and H. K. Kashyap
'Counter-effects of ethanol and cholesterol on the heterogeneous PSM-POPC lipid membrane: A molecular dynamics simulation study'
Journal of Physical Chemistry (2019)
DOI:10.1021/acs.jpcb.9b07107
A. Mittal, A. M. Changani and S. Taparia
'What limits the primary sequence space of natural proteins?'
Journal of Biomolecular Structure and Dynamics (2019)
DOI:10.1080/07391102.2019.1682051
U. Anjum, M. Agarwal, T. S. Khan and M. A. Haider
'Mechanistic Elucidation of Surface Cation Segregation in Double Perovskite PrBaCo₂O₅+δ Material using MD and DFT Simulations for Solid Oxide Fuel Cells'
International Journal of Ionics The Science and Technology of Ionic Motion (2019)
DOI:10.1007/s11581-019-03318-5
K. K. Sandeep and V. Pant
'Riverine freshwater plume variability in the Bay of Bengal using wind sensitivity experiments'
Deep Sea Research Part II: Topical Studies in Oceanography (2019)
DOI:10.1016/j.dsr2.2019.104649
K. R. Prakash and V. Pant
'On the wave-current interaction during the passage of a tropical cyclone in the Bay of Bengal'
Deep Sea Research Part II: Topical Studies in Oceanography (2019)
DOI:10.1016/j.dsr2.2019.104658
T. Nigam, K. R. Prakash and V. Pant
'An assessment of the impact of oceanic initial conditions on the interaction of upper ocean with the tropical cyclones in the Arabian Sea'
Journal of Operational Oceanography (2019)
DOI:10.1080/1755876X.2019.1658567
C. Singh, D. Ganguly and P. Sharma
'Impact of West Asia, Tibetan Plateau and local dust emissions on intra-seasonal oscillations of the South Asian monsoon rainfall'
Climate Dynamics (2019)
DOI:10.1007/s00382-019-04944-5
Jayadeva, H. Pant, M. Sharma and S. Soman
'Twin Neural Networks for the classification of large unbalanced datasets'
Neurocomputing (2019)
DOI:10.1016/j.neucom.2018.07.089
N. Sisodia, S. Komineas and P. K. Muduli
'Chiral skyrmion auto-oscillations in a ferromagnet under spin-transfer torque'
Physical Review B (2019)
DOI:10.1103/PhysRevB.99.184441
P. Kumari and H. K. Kashyap
'Sensitivity and Resilience of Phosphatidylcholine and Phosphatidylethanolamine Lipid Membranes against Cholinium Glycinate Biocompatible Ionic Liquid'
The Journal of Physical Chemistry B (2019)
DOI:10.1021/acs.jpcb.9b02800
N. D. Pawar, S. R. Kale, S. S. Bahga, H. Farhat and S. Kondaraju
'Study of Microdroplet Growth on Homogeneous and Patterned Surfaces Using Lattice Boltzmann Modeling'
Journal of Heat Transfer (2019)
DOI:10.1115/1.4043175
R. Saroha, T. S. Khan, M. Chandra, R. Shukla, A. K. Panwar, A. Gupta, M. A. Haider, S. Basu and R. S. Dhaka
'Electrochemical Properties of Na_0.66V₄O₁₀ Nanostructures as Cathode Material in Rechargeable Batteries for Energy Storage Applications'
ACS Omega (2019)
DOI:10.1021/acsomega.9b00105
P. Pant and B. Jayaram
'C5′ omitted DNA enhances bendability and protein binding'
Biochemical and Biophysical Research Communications (2019)
DOI:10.1016/j.bbrc.2019.05.051
D. Dey, S. I. Siddiqui, P. Mamidi, S. Ghosh, C. S. Kumar, S. Chattopadhyay, S. Ghosh, M. Banerjee
'The effect of amantadine on an ion channel protein from Chikungunya virus'
PLoS Neglected Tropical Diseases (2019)
DOI:10.1371/journal.pntd.0007548
K. Bisht, V. Banerjee, P. Milewski and A. Majumdar
'Magnetic nanoparticles in a nematic channel: A one-dimensional study'
Physical Review E (2019)
DOI:10.1103/PhysRevE.100.012703
S. Sainia, P. Basera, E. Arora, and S. Bhattacharya
'Electronic structure and thermodynamic stability of ternary clusters (Ni₁Mg₁O_x)'
AIP Conference Proceedings (2019)
DOI:10.1063/1.5113029
P. Baseraa, S. Saini, E. Arora, A. Singh, and S. Bhattacharya
'Electronic, magnetic and optical properties of C, N-doped TiO₂ anatase: A hybrid density functional study '
AIP Conference Proceedings (2019)
DOI:10.1063/1.5113233
S. K. Shobhn and H. K. Kashyap
'Insights Gained from Refined Force-Field for Pure and Aqueous Ethylene Glycol through Molecular Dynamics Simulations'
The Journal of Physical Chemistry B (2019)
DOI:10.1021/acs.jpcb.9b03950
A. Bupathy, V. Banerjee, and J. Carrey
'Maximal tunnel magnetoresistance in magnetic nanoparticle arrays with perpendicular anisotropy'
American Physical Society (2019)
DOI:10.1103/PhysRevB.100.064420
N. D. Pawar, S. S. Bahga, S. R. Kale, and S. Kondaraju
'Symmetric and asymmetric coalescence of droplets on a solid surface in the inertia-dominated regime'
Physics of Fluids (2019)
DOI:10.1063/1.5119014
N. Sisodia and P. K. Muduli
'Simultaneous enhancement of spin-torque diode sensitivity and frequency by voltage controlled magnetic anisotropy and parametric synchronization'
Applied Physics Letters (2019)
DOI:10.1063/1.5121915
S. Husain, V. Barwal, A. Kumar, R. Gupta, N. Behera, S. Hait, N. K. Gupta, P. Svedlindh and S. Chaudhary
'Multi-jump magnetization switching in Co₂FeAl full Heusler alloy thin films: Experiments and simulations'
Journal of Magnetism and Magnetic Materials (2019)
DOI:10.1016/j.jmmm.2019.165258
J. Rivera1, J. Berjikian, R. Ravinder, H. Kodamana, S. Das, N. Bhatnagar, M. Bauchy and N. M. A. Krishnan
'Glass Fracture Upon Ballistic Impact: New Insights From Peridynamics Simulations'
Frontiers in Materials (2019)
DOI:10.3389/fmats.2019.00239
S. Kaur, A. Malik and H. K. Kashyap
'Anatomy of Microscopic Structure of Ethaline Deep Eutectic Solvent Decoded through Molecular Dynamics Simulations'
The Journal of Physical Chemistry B (2019)
DOI:10.1021/acs.jpcb.9b06624
A. K. Shukla and A. Dewan
'Flow and thermal characteristics of jet impingement on a flat plate for small nozzle to plate spacing using LES'
International Journal of Thermal Sciences (2019)
DOI:10.1016/j.ijthermalsci.2019.106005
S. Bishnoi, S. Singh, R. Ravinder, M. Bauchy, N. N. Gosvami, H. Kodamana and N. M. A. Krishnan
'Predicting Young's modulus of oxide glasses with sparse datasets using machine learning'
Journal of Non-Crystalline Solids (2019)
DOI:10.1016/j.jnoncrysol.2019.119643
S. Husain, N. Sisodia, A. K. Chaurasiya, A. Kumar, J. P. Singh, B. S. Yadav, S. Akansel, K. H. Chae, A. Barman, P. K. Muduli, P. Svedlindh and S. Chaudhary
'Observation of Skyrmions at Room Temperature in Co2FeAl Heusler Alloy Ultrathin Film Heterostructures'
Scientific Reports (2019)
DOI:10.1038/s41598-018-35832-3
N. Sisodia and P. K. Muduli
'Thermal Decay of a Single Néel Skyrmion via Helicity Slip in a Nanodisk'
Physica Status Solidi - Rapid Research Letters (2019)
DOI:10.1002/pssr.201900525
N. K. Singh and B. Premachandran
'Saturated film boiling over a circular cylinder subjected to horizontal cross-flow in the mixed regime'
Physics of Fluids (2019)
DOI:10.1063/1.5099075
S. Dhawan, S. Ghosh, R. Ravinder, S. S. Bais, S. Basak, N. M. A. Krishnan, M. Agarwal, M. Banerjee and V. Haridas
'Redox Sensitive Self-Assembling Dipeptide for Sustained Intracellular Drug Delivery'
Bioconjugate Chemistry (2019)
DOI:10.1021/acs.bioconjchem.9b00532
P. Basera, S. Saini, E. Arora, A. Singh, M. Kumar and S. Bhattacharya
'Stability of non-metal dopants to tune the photo-absorption of Tio₂ at realistic temperatures and oxygen partial pressures: A hybrid Dft study'
Scientific Reports (2019)
DOI:10.1038/s41598-019-47710-7
R. Singh, P. Basera, S. Bhattacharya and S. Sapra
'Band Gap Engineering in Cs₂(Na_xAg_1-x)BiCl₆ Double Perovskite Nanocrystals'
The Journal of Physical Chemistry Letters (2019)
DOI:10.1021/acs.jpclett.9b02168
U. Anjum, T. S. Khan, M. Agarwal and M. A. Haider
'Identifying the Origin of the Limiting Process in a Double Perovskite PrBa_0.5Sr_0.5Co_1.5Fe_0.5O_5+δ Thin-Film Electrode for Solid Oxide Fuel Cells'
ACS Applied Materials & Interfaces (2019)
DOI:10.1021/acsami.9b06666
N. Parashar, S. S. Sinha and B. Srinivasan
'Lagrangian evaluations of viscous models for velocity gradient dynamics in non-stationary turbulence'
International Journal of Heat and Fluid Flow (2019)
DOI:10.1016/j.ijheatfluidflow.2019.108429
N. Parashar, S. S. Sinha and B. Srinivasan
'Lagrangian investigations of velocity gradients in compressible turbulence: lifetime of flow-field topologies'
Journal of Fluid Mechanics (2019)
DOI:10.1017/jfm.2019.308
S. Saini, P. Basera, E. Arora and S. Bhattacharya
'Unraveling Thermodynamic Stability, Catalytic Activity, and Electronic Structure of [TM_xMg_yO_z]^+/0/– Clusters at Realistic Conditions: A Hybrid DFT and ab Initio Thermodynamics Study'
The Journal of Physical Chemistry C (2019)
DOI:10.1021/acs.jpcc.9b01619
A. Eleyedath, S. S. Kar and A. K. Swamy
'Modelling of expansion ratio and half-life of foamed bitumen using gene expression programming'
International Journal of Pavement Engineering (2019)
DOI:10.1080/10298436.2019.1609675
A. Gupta, S. Kaur and H. K. Kashyap
'How Water Permutes the Structural Organization and Microscopic Dynamics of Cholinium Glycinate Biocompatible Ionic Liquid'
The Journal of Physical Chemistry B (2019)
DOI:10.1021/acs.jpcb.8b10235
M. I. Alam, T. S. Khan and M. A. Haider
'Alternate Biobased Route To Produce δ-Decalactone: Elucidating the Role of Solvent and Hydrogen Evolution in Catalytic Transfer Hydrogenation'
ACS Sustainable Chemistry & Engineering (2019)
DOI:10.1021/acssuschemeng.8b05014
M. Gupta, T. S. Khan, M. Agarwal and M. A. Haider
'Noncovalent Interactions of Biogenic Impurities with Transition Metal Catalyst Surfaces'
Noncovalent Interactions in Catalysis (Book Chapter) (2019)
DOI:10.1039/9781788016490-00527
N. Parashar, B. Srinivasan and S. S. Sinha
'Evaluation of Cubic-Spline Based Gas Kinetic Method for Simulating Compressible Turbulence'
Journal of Applied Fluid Mechanics (2019)
DOI:10.29252/jafm.12.05.29664
N. Kumari, U. Anjum, M. A. Haider and S. Basu
'Oxygen Anion Diffusion in Doped Ceria M_xCe_1-xO_2-0.5x(M=Gd, Sm and Pr): A Molecular Dynamics Simulation Study'
MRS Advances (2019)
DOI:10.1557/adv.2019.165
N. Kumari, M. A. Haider, P. K. Tiwari and S. Basu
'Carbon dioxide reduction on the composite of copper and praseodymium-doped ceria electrode in a solid oxide electrolysis cells'
International Journal of Ionics The Science and Technology of Ionic Motion (2019)
DOI:10.1007/s11581-019-02837-5
A. Gupta, S. Kaur, and H. K. Kashyap
'How Water Permutes the Structural Organization and Microscopic Dynamics of Cholinium Glycinate Biocompatible Ionic Liquid'
The Journal of Physical Chemistry B (2019)
DOI:10.1021/acs.jpcb.8b10235
Jayadeva, H. Pant, M. Sharma and S. Soman
'Twin Neural Networks for the classification of large unbalanced datasets'
Neurocomputing (2019)
DOI:10.1016/j.neucom.2018.07.089
F. Jalid, T. S. Khan and M. A. Haider
'In-silico screening of Pt-based bimetallic alloy catalysts using ab initio microkinetic modeling for non-oxidative dehydrogenation of ethanol to produce acetaldehyde'
MRS Communications (2019)
DOI:10.1557/mrc.2019.6
A. Anand, M. Bhowmick, S. K. Mishra, S. Sahany and C. V. R. Telukuntla
'Response of Indian monsoon to increase of resolution in NCAR-CAM5'
Atmospheric Research (2019)
DOI:10.1016/j.atmosres.2019.01.015
S. Tanveer, S. Sanghi and A. Dewan
'Influence of wake confinement and buoyancy on flow past a square cylinder'
Fluid Dynamics Research (2019)
DOI:10.1088/1873-7005/ab0319
S. Saroha, S. S. Sinha and S. Lakshmipathy
'Evaluation of PANS method in conjunction with non-linear eddy viscosity closure using OpenFOAM'
International Journal of Numerical Methods for heat and Fluid Flow (2019)
DOI:10.1108/HFF-09-2018-0529
R. Ravinder, R. Kumar, M. Agarwal, and N. M. A. Krishnan
'Evidence of a two-dimensional glass transition in graphene: Insights from molecular simulations'
Scientific Reports (2019)
DOI:10.1038/s41598-019-41231-z
M. Anand, V. Banerjee, and J. Carrey
'Relaxation in one-dimensional chains of interacting magnetic nanoparticles: Analytical formula and kinetic Monte Carlo simulations'
Physical Review B (2019)
DOI:10.1103/PhysRevB.99.024402

Conference Presentations

H. Gupta, S. Pradhan, R. Gogia, S. Srirangarajan, J. Phirani and S. Ranu presented in Deep learning-based automatic horizon identification from seismic data held at SPE Annual Technical Conference and Exhibition 2019, ATCE 2019; Calgary; Canada (30 September 2019 through 2 October 2019)
H. Jain, V. Balasubramanian, B. Chunduri and M. Varma presented in Slice: Scalable Linear Extreme Classifiers Trained on 100 Million Labels for Related Searches held at ACM International Conference on Web Search and Data Mining, Melbourne, Australia (February, 2019)
S. Garg, A. Bajpai and Mausam presented in Size independent neural transfer for RDDL planning held at 29th International Conference on Automated Planning and Scheduling, ICAPS 2019; Berkeley; United States (11 July 2019 through 15 July, 2019)
S. Wadhwa, A. Prasad, S. Ranu, A. Bagchi and S. Bedathur presented in Efficiently answering regular simple path queries on large labeled networks held at To appear in Intl. Conference on Management of Data (SIGMOD 2019) (June-July, 2019)
C. F. Yuen, A. P. Singh, S. Goyal, S. Ranu and A. Bagchi presented in Beyond Shortest Paths: Route Recommendations for Ride-sharing held at To appear in The Web Conference (formerly WWW) (May, 2019)
L. Madaan, A. Sharma, P. Khandelwal, S. Goel, P. Singla, and A. Seth presented in Price Forecasting & Anomaly Detection for Agricultural Commodities in India held at ACM SIGCAS Conference on Computing and Sustainable Societies (July 03 - 05, 2019)
D. Goswami, S.B. Tripathi, S. Jain, S. Pathak and A. Seth presented in Towards Building a District Development Model for India Using Census Data held at ACM SIGCAS Conference on Computing and Sustainable Societies (July 3 – 5, 2019)
Gaurav Nath and Bahni Ray presented in Lattice boltzmann simulations of amphiphilic janus spheres held at Discrete Simulation of Fluid Dynamics, Bangalore, India (2019)
A. Chatterjee, D. K. Dubey and S. K. Sinha presented in Investigating Nanoscale Friction in Articular Cartilage using Molecular Dynamics Simulations held at International Tribology Conference Sendai 2019, September, Sendai, Japan (2019)

2018

K. Patel, S. P. Singh and A. Mandal
'Role of Cross-linking on Dynamic Mechanical Properties of Epoxy Resin – a Molecular Dynamic Simulation Study'
ISME JOURNAL OF MECHANICS AND DESIGN (2018)
DOI:123.10.3
A. Eleyedath, and A. K. Swamy
'Prediction of density and viscosity of bitumen'
Petroleum Science and Technology (2018)
DOI:10.1080/10916466.2018.1511594
N. M. A. Krishnan, Y. L. Pape, G. Sant and M. Bauchy
'Effect of irradiation on silicate aggregates’ density and stiffness'
Journal of Nuclear Materials (2018)
DOI:10.1016/j.jnucmat.2018.10.009
Md. I. Alam, S. De, T. S. Khan, M. A. Haider and B. Saha
'Acid functionalized ionic liquid catalyzed transformation of non-food biomass into platform chemical and fuel additive'
Industrial Crops and Products (2018)
DOI:10.1016/j.indcrop.2018.07.036
A. K. Shukla and A. Dewan
'OpenFOAM based LES of slot jet impingement heat transfer at low nozzle to plate spacing using four SGS models'
Heat and Mass Transfer (2018)
DOI:10.1007/s00231-018-2470-8
E. Arora, S. Saini, P. Basera, M. Kumar, A. Singh, and S. Bhattacharya
'Elucidating the Role of Temperature and Pressure to the Thermodynamic Stability of Charged Defects in Complex Metal-Hydrides: A Case Study of NaAlH4'
The Journal of Physical Chemistry C (2018)
DOI:10.1021/acs.jpcc.8b08687
S. Usmani, M. Lepesant, A. Bupathy, T. Blon, L.-M. Lacroix, V. Banerjee, B. Chaudret, and J. Carrey
'Tunnel magnetoresistance and cotunneling in assemblies of chemically synthesized FeCo nanoparticles'
PHYSICAL REVIEW B (2018)
DOI:10.1103/PhysRevB.98.104433
N. Keswani and P. Das
'Magnetization reversal and emergent magnetic monopole-like state in square artificial spin ice vertex with defects'
AIP Advances (2018)
DOI:10.1063/1.5042803
D. Khandelwal, S. Agrawal, P. Singla and C. Arora
'Exploiting Test Time Evidence to Improve Predictions of Deep Neural Networks'
arXiv.org e-Print archive (2018)
arXiv:arXiv:1811.09796
N. K. Singh and B. Premachandran)
'Mixed regime of film boiling over a horizontal cylinder in an upward flow of saturated liquid'
Physics of Fluids (2018)
DOI:10.1063/1.5063510
T. S. Khan, F. Jalid and M. A. Haider
'First-Principle Microkinetic Modeling of Ethanol Dehydrogenation on Metal Catalyst Surfaces in Non-oxidative Environment: Design of Bimetallic Alloys'
Topics in Catalysis (2018)
DOI:10.1007/s11244-018-1028-9
T. S. Khan, S. Balyan, S. Mishra, K. K. Pant and M. A. Haider
'Mechanistic Insights into the Activity of Mo-Carbide Clusters for Methane Dehydrogenation and Carbon–Carbon Coupling Reactions To Form Ethylene in Methane Dehydroaromatization'
The Journal of Physical Chemistry C (2018)
DOI:10.1021/acs.jpcc.7b09275
P. Jagtap, R. Mishra, S. Khanna, P. Kumari, B. Mittal, H. K. Kashyap, and S. Gupta
'Mechanistic evaluation of lipopolysaccharide-alexidine interaction using spectroscopic and in silico approaches'
ACS Infectious Diseases (2018)
DOI:10.1021/acsinfecdis.8b00087
S. Majumder, P. Basera, M. Tripathi, R.J. Choudhary, K. Bapna, S.Bhattacharya and D. Phase
'Electronic structure depiction of magnetic origin in BaTiO_3−δ thin film: A combined experimental and first-principles based investigation'
arXiv.org e-Print archive (2018)
arXiv:arXiv:1807.01214
S. Pachpute and B.Premachandran
'Experimental investigation and large eddy simulation of slot jet impingement cooling over a heated cylinder with and without a quadrilateral confinement'
Applied Thermal Engineering (2018)
DOI:10.1016/j.applthermaleng.2017.12.091
C. Sarangi, V. P. Kanawade, S. N. Tripathi, A. Thomas and D. Ganguly
'Aerosol-induced intensification of cooling effect of clouds during Indian summer monsoon'
Nature Communications (2018)
DOI:10.1038/s41467-018-06015-5
M. Mohan and M. Gupta
'Sensitivity of PBL parameterizations on PM₁₀ and ozone simulation using chemical transport model WRF-Chem over a sub-tropical urban airshed in India'
Atmospheric Environment (2018)
DOI:10.1016/j.atmosenv.2018.04.054
S. Saroha1, S. S. Sinha and S. Lakshmipathy
'Evaluation of Partially Averaged Navier-Stokes Method in Simulating Flow Past a Sphere '
Journal of Applied Fluid Mechanics (2018)
DOI:10.29252/jafm.11.05.28758
F. Ahmad Bhat and A. Samanta
'Linear stability of a contaminated fluid flow down a slippery inclined plane'
PHYSICAL REVIEW E (2018)
DOI:10.1103/PhysRevE.98.033108
V. M. Patel and P. Talukdar
'Determination of radiative properties of representative and real open cell foam structures using the finite volume method'
International Journal of Thermal Sciences (2018)
DOI:10.1016/j.ijthermalsci.2018.06.001
S. Saini, D. Sarker, P. Basera, S. V. Levchenko, L. M. Ghiringhelli and S Bhattacharya
'Structure and electronic properties of transition-metal/Mg bimetallic clusters at realistic temperatures and oxygen partial pressures'
The Journal of Physical Chemistry C (2018)
DOI:10.1021/acs.jpcc.8b03787
T. S. Khan, S. Hussain, U. Anjum and M. A. Haider
'In-silico screening of metal and bimetallic alloy catalysts for SOFC anode at high, intermediate and low temperature operations'
Electrochimica Acta (2018)
DOI:10.1016/j.electacta.2018.05.205
K. K. Sandeep, V. Pant, M. S. Girishkumar and A.D.Rao
'Impact of riverine freshwater forcing on the sea surface salinity simulations in the Indian Ocean'
Journal of Marine Systems (2018)
DOI:10.1016/j.jmarsys.2018.05.002
A. Bupathy, V. Banerjee and S. Puri
'Disordered dipolar solids: Anisotropic growth laws and their slowing-down'
Europhysics Letters (2018)
DOI:10.1209/0295-5075/122/36002
S. Agrawal and H. K. Kashyap
'Structures of binary mixtures of ionic liquid 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide with primary alcohols: The role of hydrogen-bonding'
Journal of Molecular Liquids (2018)
DOI:10.1016/j.molliq.2018.03.124
M. Anand, J. Carrey and V. Banerjee
'Role of dipolar interactions on morphologies and tunnel magnetoresistance in assemblies of magnetic nanoparticles'
Journal of Magnetism and Magnetic Materials (2018)
DOI:10.1016/j.jmmm.2018.01.027
F. Curtis, X. Li, T. Rose, A. Mayagoitia, S. Bhattacharya, L. Ghiringhelli and N. Marom
'GAtor: A First-Principles Genetic Algorithm for Molecular Crystal Structure Prediction'
Journal of Chemical Theory and Computation (2018)
DOI:10.1021/acs.jctc.7b01152
T. Nigam, V. Pant and K. R. Prakash
'Impact of Indian ocean dipole on the coastal upwelling features off the southwest coast of India'
Ocean Dynamics (2018)
DOI:10.1007/s10236-018-1152-x
Jayadeva, M. Sharma, S. Soman and H. Pant
'Ultra-Sparse Classifiers Through Minimizing the VC Dimension in the Empirical Feature Space'
Neural Processing Letters (2018)
DOI:10.1007/s11063-018-9793-9
S. Kaur and H. K. Kashyap
'Unusual Temperature Dependence of Nanoscale Structural Organization in Deep Eutectic Solvents'
Journal of Physical Chemistry B (2018)
DOI:10.1021/acs.jpcb.8b02378
A. Ghosh, D. Bandyopadhyay and A. Sharma
'Electric field mediated elastic contact lithography of thin viscoelastic films for miniaturized and multiscale patterns'
Soft Matter (2018)
DOI:10.1039/c8sm00428e
P. Kumari, S. Kaur, S. Sharma, and H. K. Kashyap
'Impact of amphiphilic molecules on the structure and stability of homogeneous sphingomyelin bilayer: Insights from atomistic simulations'
The Journal of Chemical Physics (2018)
DOI:10.1063/1.5021310
T. S. Khan, S. Gupta, P. Bandodkar, M. I. Alam, and M. A. Haider
'On the Role of Oxocarbenium Ions Formed in Brønsted Acidic Condition on γ-Al2O3 Surface in the Ring-Opening of γ-Valerolactone'
Applied Catalysis A: General (2018)
DOI:10.1016/j.apcata.2018.04.035
G. Shrivastav, T. S. Khan, M. Agarwal, and M. A. Haider
'A CPMD Simulation Study of Retro Diels-Alder Reaction for Partially Saturated 2-Pyrones in Water'
Journal of Physical Chemistry C (2018)
DOI:10.1021/acs.jpcc.8b00250
K. R. Prakash, T. Nigam and V. Pant
'Estimation of oceanic subsurface mixing under a severe cyclonic storm using a coupled atmosphere–ocean–wave model'
Ocean Science (2018)
DOI:10.5194/os-14-259-2018
G. Shrivastav, R. C. Remsing, and H. K. Kashyap,
'Capillary evaporation of the ionic liquid [EMIM][BF4] in nanoscale solvophobic confinement'
The Journal of Chemical Physics (2018)
DOI:10.1063/1.5010259
M. Gupta, P. Khatua, C. Chakravarty and S. Bandyopadhyay
'Hydration Behavior along the Folding Pathways of Trpzip4, Trpzip5 and Trpzip6'
The Journal of Physical Chemistry (2018)
DOI:10.1021/acs.jpcb.7b10135
D. Sarker, S. Bhattacharya, H. Kumar, P. Srivastava and S. Ghosh
'Evidence of local structural influence on the shape driven magnetic anisotropy in electronically excited Ni nanoparticles embedded in SiO2 matrix'
Nature ScientificReports (2017)
DOI:10.1038/s41598-017-18731-x
N. Katyal, M. Agarwal, R. Sen, V. Kumar, and S. Deep
'Paradoxical Effect of Trehalose on the Aggregation of α‑Synuclein: Expedites Onset of Aggregation yet Reduces Fibril Load'
ACS Chemical Neuroscience (2018)
DOI:10.1021/acschemneuro.8b00056

Conference Presentations

A. Kusupati, M. Singh, K. Bhatia, A. Kumar, P. Jain and M. Varma presented in FastGRNN: a fast, accurate, stable and tiny kilobyte sized gated recurrent neural network held at In Advances in Neural Information Processing Systems, Montreal, Canada (December, 2018)
P. Jain, P. Kumar, Mausam and S. Chakrabarti presented in Type-Sensitive Knowledge Base Inference Without Explicit Type Supervision held at In Proceedings of the 2018 Annual Meeting of the Association for Computational Linguistics (ACL) (2018)
P. Jain, S. Murty, Mausam and S. Chakrabarti presented in Mitigating the Effect of Out-of-Vocabulary Entity Pairs in Matrix Factorization for KB Inference held at In Proceedings of the 2018 International Joint Conference on Artificial Intelligence (2018)
D. Raghu, S. Nair and Mausam presented in Inferring Temporal Knowledge for Near-Periodic Recurrent Events held at International Joint Conference on Artificial Intelligence (IJCAI). Stockholm, Sweden (July, 2018)
D. Raghu, S. Nair and Mausam presented in Inferring Temporal Knowledge for Near-Periodic Recurrent Events held at International Joint Conference on Artificial Intelligence (IJCAI). Stockholm, Sweden (July, 2018)
P. Jain, S. Murty, Mausam and S. Chakrabarti presented in Mitigating the Effect of Out-of-Vocabulary Entity Pairs in Matrix Factorization for KB Inference held at International Joint Conference on Artificial Intelligence (IJCAI). Stockholm, Sweden (July, 2018)
P. Jain, P. Kumar, Mausam and S. Chakrabarti presented in Type-Sensitive Knowledge Base Inference Without Explicit Type Supervision held at Annual Meeting of the Association for Computational Linguistics (ACL). Montreal, Australia (July, 2018)
A. Bagchi and S. Ranu presented in Enhancement of Taxi Ride Sharing protocols held at (2018)
A. Bagchi, S. Ranu, and S. Bedathur presented in Answering Regex Reachability for Labeled Networks held at (2018)
R. Kedia, A. Sobti, M. Rungta, S. Chandoliya, A. Soni, A. K. Meena, C. M. Lobo, R. Verma, M. Balakrishnan, and C. Arora presented in MAVI: Mobility assistant for visually impaired with optional use of local and cloud resources held at Accepted for publication in 32nd International Conference on VLSI Design (VLSID) (2018)
Y. Nandwani, A. Anand, Mausam, and P. Singla presented in Lifted Inference for Faster Training (LIFT) in End-to-End Neural-CRF Models held at Workshop on Relational Representation Learning (R2L) at NeurIPS. Montreal, Canada (2018)

2017

R. Sharma, N. Sisodia, E. Iacocca, A. A. Awad, J. Åkerman and P. K. Muduli
'A high-speed single sideband generator using a magnetic tunnel junction spin torque nano-oscillator'
Scientific Reports (2017)
DOI:10.1038/s41598-017-13551-5
P. Gunwani and M. Mohan
'Sensitivity of WRF model estimates to various PBL parameterizations in different climatic zones over India'
Atmospheric Research (2017)
DOI:10.1016/j.atmosres.2017.04.026
A. P. Sati and M. Mohan
'The impact of urbanization during half a century on surface meteorology based on WRF model simulations over National Capital Region, India'
Theoretical and Applied Climatology (2017)
DOI:10.1007/s00704-017-2275-6
N. Kumari, P. K. Tiwari, M A. Haider and S. Basu
'Electrochemical Performance of Infiltrated Cu-GDC and Cu-PDC Cathode for CO2 Electrolysis in a Solid Oxide Cell Solid Oxide Electrolysis and Reversible Cells'
ECS Transactions (2017)
DOI:10.1149/07801.3329ecst
U. Anjuma, M. Agarwal, T. S. Khan and M. A. Haider
'Ca-Doped Double Perovskite PrBa0.8Ca0.2Co2O5+δ Thin-Film Electrodes: Experimental and Theoretical Study'
ECS Transactions (2017)
DOI:10.1149/07801.0499ecst
G. Shrivastav, T. S. Khan, M. Agarwal and M. A. Haider
'Reformulation of Gasoline To Replace Aromatics by Biomass-Derived Alkyl Levulinates'
ACS Sustainable Chemistry and Engineering (2017)
DOI:10.1021/acssuschemeng.7b01316
F. Jalid, T. S. Khan, F. Q. Mir and M. A. Haider
'Understanding trends in hydrodeoxygenation reactivity of metal and bimetallic alloy catalysts from ethanol reaction on stepped surface'
Journal of Catalysis (2017)
DOI:10.1016/j.jcat.2017.07.018
M. Gupta, T. S. Khan, M. Agarwal and M. A. Haider
'Understanding the Nature of Amino Acids Interactions with Pd or Pd-Au Bimetallic Catalysts in the Aqueous Phase'
Langmuir (2017)
DOI:10.1021/acs.langmuir.7b03271
N. Parashar, S. S. Sinha, M. Danish and B. Srinivasan
'Lagrangian investigations of vorticity dynamics in compressible turbulence'
Physics of Fluids (2017)
DOI:10.1063/1.5009017
S. Bhattacharya, D. Berger, K. Reuter, L. M. Ghiringhelli and S. V. Levchenko
'Theoretical evidence for unexpected O-rich phases at corners of MgO surfaces'
Physical Review Materials (2017)
DOI:10.1103/PhysRevMaterials.1.071601
K. Bisht, S. Klumpp, V. Banerjee and R. Marathe
'Twitching motility of bacteria with type-IV pili: Fractal walks, first passage time, and their consequences on microcolonies'
Physical Review E (2017)
DOI:10.1103/PhysRevE.96.052411
A. Dubey and S. Agarwal
'Modeling Image Virality with Pairwise Spatial Transformer Networks'
MM '17 Proceedings of the 2017 ACM on Multimedia Conference (2017)
DOI:10.1145/3123266.3123333
A. Dubey and S. Agarwal
'Modeling Image Virality with Pairwise Spatial Transformer Networks'
arXiv.org e-Print archive (2017)
arXiv:1709.07914
M. Gupta, P. Khatua, C. Chakravarty and S. Bandyopadhyay
'The sensitivity of folding free energy landscapes of trpzips to mutations in the hydrophobic core'
Physical Chemistry Chemical Physics (2017)
DOI:10.1039/C7CP03825A
N. Katyal and S. Deep
'Inhibition of GNNQQNY prion peptide aggregation by trehalose: a mechanistic view'
Physical Chemistry Chemical Physics (2017)
DOI:10.1039/C7CP02912H
D. DasGupta, V. Mandalaparthy and B. Jayaram
'A component analysis of the free energies of folding of 35 proteins: A consensus view on the thermodynamics of folding at the molecular level'
Journal of Computational Chemistry (2017)
DOI:10.1002/jcc.25072
S. Mohanty, A. D. Rao and H. K. Pradhan
'Estimates of internal tide energetics in the western Bay of Bengal'
Journal of Ocean Engineering (2017)
DOI:10.1109/JOE.2017.2765978
M. Gupta, T. S. Khan, S. Gupta, Md. I. Alam, M. Agarwal and M. A. Haider
'Non-Bonding and Bonding Interactions of Biogenic Impurities with the metal catalyst and the design of bimetallic alloys'
Journal of Catalysis (2017)
DOI:10.1016/j.jcat.2017.06.027
S. Kaur, S. Sharma and H. K. Kashyap
'Bulk and interfacial structures of reline deep eutectic solvent: A molecular dynamics study'
The Journal of Chemical Physics (2017)
DOI:10.1063/1.4996644
A. Agrawal, S. Agarwal and S. Husain
'Role of Expectation and Working Memory Constraints in Hindi Comprehension: An Eye-tracking Corpus Analysis'
Journal of Eye Movement Research (2017)
DOI:10.16910/jemr.10.2.4
A. Quiyoom, R. Golani, V. Singh, and V. V. Buwa
'Effect of differential flow schemes on gas-liquid flow and liquid phase mixing in a Basic Oxygen Furnace'
Chemical Engineering Science (2017)
DOI:10.1016/j.ces.2017.03.010
C. Singh, D. Ganguly and S. K. Dash
'Climate Modeling in India: Present Status and the Way Forward'
AMS American Meteorological Society (2017)
DOI:10.1175/BAMS-D-16-0322.1
C. Singh, D. Ganguly and S. K. Dash
'Dust load and rainfall characteristics and their relationship over the South Asian monsoon region under various warming scenarios'
Journal of Geophysical Research Atmospheres (2017)
DOI:10.1002/2017JD027451
L. K. Ragta, B. Srinivasan, and S. S. Sinha
'Unified gas kinetic scheme combined with Cartesian grid method for intermediate Mach numbers'
Numerical Methods In Fluids (2017)
DOI:10.1002/fld.4393
P. Ranjan and A. Dewan
'A PANS study of fluid flow and heat transfer from a square cylinder approaching a plane wall'
International Journal of Thermal Sciences (2017)
DOI:10.1016/j.ijthermalsci.2017.06.015
L. K. Ragta, B. Srinivasan and S. S. Sinha
'Efficient simulation of multidimensional continuum and non-continuum flows by a parallelised unified gas kinetic scheme solver'
International Journal of Computational Fluid Dynamics (2017)
DOI:10.1080/10618562.2017.1350265
A. Bupathy, V. Banerjee and S. Puri
'Columnar domains and anisotropic growth laws in dipolar systems'
Physical Review E (2017)
DOI: 10.1103/PhysRevE.95.060103
R. Sharma, N. Sisodia, P. Durrenfeld, J. Akerman and P. K. Muduli
'Time-domain stability of parametric synchronization in a spin-torque nano-oscillator based on a magnetic tunnel junction'
Physical Review B (2017)
DOI:10.1103/PhysRevB.96.024427
M. Sharma, Jayadeva, S. Soman, and H. Pant
'Large-Scale Minimal Complexity Machines Using Explicit Feature Maps'
IEEE Transactions on Systems, Man, and Cybernetics:Systems (2017)
DOI:10.1109/TSMC.2017.2694321
G. Shrivastav and M. Agarwal
'Analyzing Molecular Simulations Trajectories by Utilizing CUDA on GPU Architecture'
arXiv.org e-Print archive (2017)
arXiv:1708.08619
U. Anjum, M. Agarwal, T. S. Khan and M. A. Haider
'Effect of Fe-Doping on Oxygen Anion Diffusion in PrBaCo_2-xFe_xO_5+δ Double Perovskite Electrodes for Solid Oxide Fuel Cells'
ECS Trasactions (2017)
DOI:10.1149/07710.0125ecst
C. Singh, D. Ganguly and S. K. Dash
'On the dust load and rainfall relationship in South Asia: an analysis from CMIP5'
Climate Dynamics (2017)
DOI:10.1007/s00382-017-3617-x
S. Kaur and H. K. Kashyap
'Three-dimensional Morphology and X-ray Scattering Structure of Aqueous tert-Butanol Mixtures: A Molecular Dynamics Study'
Journal of Chemical Sciences (2017)
DOI:10.1007/s12039-016-1207-9
D. Dhabal, K. T. Wikfeldt, L. B. Skinner, C. Chakravarty and H. K. Kashyap
'Probing the triplet correlation function in liquid water by experiments and molecular simulations'
Physical Chemistry Chemical Physics (2017)
DOI:10.1039/C6CP07599A
A. Jana, S. Bhowmick, S. Kaur, H. K. Kashyap and N. Das
'Design of a flexible organometallic tecton: host–guest chemistry with picric acid and self-assembly of platinum macrocycles'
2017 (Dalton Transactions)
DOI:10.1039/C6DT03498E
G. Shrivastav, M. Agarwal, C. Chakravarty and H. K. Kashyap
'Thermodynamic Regimes Over Which Homologous Alkane Fluids Can be Treated As Simple Liquids'
Journal of Molecular Liquids (2017)
DOI:10.1016/j.molliq.2017.01.085
G. Shrivastav, A. Gupta, A. Rastogi, D. Dhabal and H. K. Kashyap
'Molecular dynamics study of nanoscale organization and hydrogen bonding in binary mixtures of butylammonium nitrate ionic liquid and primary alcohols'
The Journal of Chemical Physics (2017)
DOI:10.1063/1.4975172
D. Dhabal, A. Gupta and H. K. Kashyap
'Structural investigation of room-temperature ionic liquids and high-temperature ionic melts using triplet correlation functions'
The Journal of Chemical Physics (2017)
DOI:10.1063/1.4976305
S. Sharma and H. K. Kashyap
'Interfacial Structure of Pyrrolidinium Cation Based Ionic Liquids at Charged Carbon Electrodes: The Role of Linear and Nonlinear Alkyl Tails'
The Journal of Physical Chemistry C (2017)
DOI:10.1021/acs.jpcc.7b03225
D. Basu, J. Nandi, A. M. Jayannavar and R. Marathe
'Two coupled, driven Ising spin systems working as an engine'
Physical Review E (2017)
DOI:PhysRevE.95.052123
S. Prasad and C. Chakravarty
'Solvation of LiCl in model liquids with high to low hydrogen bond strengths'
The Journal of Chemical Physics (2017)
DOI:10.1063/1.4982828
S. Gautam, S. Karmakar, R. Batra, P. Sharma, P. Pradhan, J. Singh, B. Kundu and P. K. Chowdhury
'Polyphenols in combination with β-cyclodextrin can inhibit and disaggregate α-synuclein amyloids under cell mimicking conditions: A promising therapeutic alternative'
Biochimica et Biophysica Acta - Proteins and Proteomics (2017)
DOI:10.1016/j.bbapap.2017.02.014
R. Singh, R. Bansal, A. S. Rathore and G. Goel
'Equilibrium Ensembles for Insulin Folding from Bias-Exchange Metadynamics'
Biophysical Journal (2017)
DOI:10.1016/j.bpj.2017.03.015
H. O. S. Yadav and C. Chakravarty
'Thiolated gold nanoparticle solvation in near-critical fluids: The role of density, temperature, and topology'
The Journal of Chemical Physics (2017)
DOI:10.1063/1.4982755
A. Jindal and V. V. Buwa
'Effect of Bed Characteristics on Local Liquid Spreading in a Trickle Bed'
AIChE Journal (2017)
DOI:10.1002/aic.15455
V. Haridas, S. Sadanandan, S. Dhawan, R. Mishra, I. Jain, G. Goel, Y. Hu and S. Patel
'Synthetic minimalistic tryptophan zippers as a chiroptical switch'
Org. Biomol. Chem (2017)
DOI:10.1039/C6OB02617F
Prakash K.R. and V. Pant
'Upper oceanic response to tropical cyclone Phailin in the Bay of Bengal using a coupled atmosphere-ocean model'
Ocean Dynamics (2017)
DOI:10.1007/s10236-016-1020-5
J. Singh, A. Srivastava, P. Sharma, P. Pradhan and B. Kundu
'DNA intercalators as amyloid assembly modulators: Mechanistic insights'
RSC Advances (2017)
DOI:10.1039/C6RA26313E
N. Parashar, B. Srinivasan, S. S. Sinha and M. Agarwal
'GPU-accelerated direct numerical simulations of decaying compressible turbulence employing a GKM-based solver'
International Journal for Numerical Methods in Fluids (2017)
DOI:10.1002/fld.4291
D. Sarker, S. Bhattacharya, P. Srivastava and S. Ghosh
'Triggering of spin-flipping-modulated exchange bias in FeCo nanoparticles by electronic excitation'
Scientific Reports (2017)
DOI:10.1038/srep39292
S. Prasad, C. Chakravarty and H. K. Kashyap
'Concentration-dependent structure and dynamics of aqueous LiCl solutions: A molecular dynamics study'
Journal of Molecular Liquids (2017)
DOI:10.1016/j.molliq.2016.11.042

2016

S. Kumar, S. K. Pattanayek, G. G. Pereira and S. Mohanty
' Effect of Uniformly Applied Force and Molecular Characteristics of a Polymer Chain on Its Adhesion to Graphene Substrates'
Langmuir (2016)
DOI:10.1021/acs.langmuir.5b04028
N. Arora, A. Gupta, S. Sanghi, H. Aono and W. Shyy
'Flow patterns and efficiency-power characteristics of a self-propelled, heaving rigid flat plate'
Journal of Fluids and Structures (2016)
DOI:10.1016/j.jfluidstructs.2016.08.005
M. Gupta, D. Nayar, C. Chakravarty and S. Bandyopadhyay
'Comparison of hydration behavior and conformational preferences of the Trp-cage mini-protein in different rigid-body water models'
Physical Chemistry Chemical Physics (2016)
DOI:10.1039/C6CP04634G
D. Sarker, S. Bhattacharya, P. Srivastava and S. Ghosh
'Triggering of spin- flipping-modulated exchange bias in FeCo nanoparticles by electronic excitation'
Nature Science Reports (2016)
DOI:10.1038/srep39292
J.-H. Yoon, P. J. Rasch, H. Wang, V. Vinoj and D. Ganguly
'The role of carbonaceous aerosols on short-term variations of precipitation over North Africa'
Atmospheric Science Letters (2016)
DOI:10.1002/asl.672
M. Danish, S. S. Sinha and B. Srinivasan
'Influence of compressibility on the Lagrangian statistics of vorticity--strain-rate interactions'
Physical Review E (2016)
DOI:10.1103/PhysRevE.94.013101
R. Kumar and A. Dewan
'A Study of LES-SGS Closure Models Applied to a Square Buoyant Cavity'
International Journal of Heat and Mass Transfer (2016)
DOI:10.1016/j.ijheatmasstransfer.2016.02.057
P. Ranjan and A. Dewan
'Effect of Side Ratio on Fluid Flow and Heat Transfer from Rectangular Cylinders using the PANS Method'
International Journal of Heat and Fluid Flow (2016)
DOI:10.1016/j.ijheatfluidflow.2016.05.004
S. Kaur, A. Gupta and H. K. Kashyap
'Nanoscale Spatial Heterogeneity in Deep Eutectic Solvents'
Journal of Physical Chemistry B (2016)
DOI:10.1021/acs.jpcb.6b04187
S. Sharma, A. Gupta and H. K. Kashyap
'How Structure of Pyrrolidinium Ionic Liquids is Susceptible to High Pressure'
Journal of Physical Chemistry B (2016)
DOI:10.1021/acs.jpcb.6b01133
S. Sharma, A. Gupta, D. Dhabal and H. K. Kashyap
'Pressure-dependent Morphology of Trihexyl(tetradecyl)phosphonium Ionic Liquids: A Molecular Dynamics Study'
The Journal of Chemical Physics (2016)
DOI:10.1063/1.4963271
D. Dhabal, C. Chakravarty, V. Molinero and H. K. Kashyap
'Comparison of Liquid-state Anomalies in Stillinger-Weber Models of Water, Silicon and Germanium'
The Journal of Chemical Physics (2016)
DOI:10.1063/1.4967939
K. R. Prakash and V. Pant
'Upper oceanic response to tropical cyclone Phailin in the Bay of Bengal using a coupled atmosphere-ocean model'
Ocean Dynamics (2016)
DOI:10.1007/s10236-016-1020-5
K. Yadav, B. R. Mehta, S. Bhattacharya, J. P. Singh
'A fast and effective approach for reversible wetting-dewetting transitions on ZnO nanowires'
Nature Science Reports (2016)
DOI:10.1038/srep35073
★ Md. I. Alam, S. Gupta, A. Bohre, E. Ahmad, T. S. Khan, B. Saha and M. A. Haider
'Development of 6-amyl-α-pyrone as a potential biomass-derived platform molecule'
Green Chemistry (2016, ★ Inside Cover!)
DOI:10.1039/C6GC02528E
M. Gupta, C. Chakravarty and S. Bandyopadhyay
'Sensitivity of Protein Glass Transition to the Choice of Water Model'
Journal of Chemical Theory and Computation (2016)
DOI:10.1021/acs.jctc.6b00825
D. Sarker, S. Bhattacharya, S. Ghosh and P. Srivastava
'Micro-structural origin of elongation in swift heavy ion irradiated Ni nanoparticles: A combined EXAFS and DFT study'
Acta Materialia (2016)
DOI:10.1016/j.actamat.2016.09.002
A. Bhattacharya and S. Bhattacharya
'Unraveling the role of vacancies in the potentially promising thermoelectric clathrates Ba₈Zn_xGe_46−x−y□_y'
Physical Review B (2016)
DOI:10.1103/PhysRevB.94.094305
D. Chattaraj, S. Bhattacharya, S. Dash and C. Majumder
'Atomic, electronic, and magnetic properties of bimetallic ZrCo clusters: A first-principles study'
Journal of Applied Physics (2016)
DOI:10.1063/1.4961563
S. Bajaj, D. Dey, R. Bhukar, M. Kumar, M. Banerjee
'Non-Enveloped Virus Entry: Structural Determinants and Mechanism of Functioning of a Viral Lytic Peptide'
Journal of Molecular Biology (2016)
DOI:10.1016/j.jmb.2016.06.006
M. Danish, S. S. Sinha, and B. Srinivasan
'Influence of compressibility on the Lagrangian statistics of vorticity–strain-rate interactions'
Physical Review E (2016)
DOI:10.1103/PhysRevE.94.013101
G. Shrivastav and M. Agarwal
'Stress-Strain Relationships in Hydroxyl Substituted Polyethylene'
Journal of Physical Chemistry B (2016)
DOI:10.1021/acs.jpcb.6b05275
N. Kumari, M. Ali Haider, M. Agarwal, N. Sinha and S. Basu
'Role of Reduced CeO₂(110) Surface for CO₂ Reduction to CO and Methanol'
Journal of Physical Chemistry C (2016)
DOI:10.1021/acs.jpcc.6b02860
★ H. O. S. Yadav, G. Shrivastav, M. Agarwal, C. Chakravarty
'Effective interactions between nanoparticles: Creating temperature-independent solvation environments for self-assembly'
The Journal of Chemical Physics (2016, ★ Featured Article)
DOI:10.1063/1.4954325
S. Gupta, Md. I. Alam, T. S. Khan, N. Sinha, M. Ali Haider
'On the mechanism of retro-Diels–Alder reaction of partially saturated 2-pyrones to produce biorenewable chemicals'
RSC Advances (2016)
DOI:10.1039/C6RA11697C
S. Gupta, R. Arora, N. Sinha, Md. I. Alam, M. Ali Haider
'Mechanistic insights into the ring-opening of biomass derived lactones'
RSC Advances (2016)
DOI:10.1039/C5RA22832H
U. Anjum, N. Khatoon, M. Sardar, M. Agarwal, S. Vashishtha, M. Ali Haider
'Nanoparticle Synthesis and Oxygen Anion Diffusion in Double Perovskite GdBaCo_2-xFe_xO_5+δ Electrodes for SOFC'
ECS Transactions (2016)
DOI:10.1149/07207.0111ecst
D. Sarker, S. Bhattacharya, R. D. Rodriguez, E. Sheremet, D. Kabiraj, D. K. Avasthi⊥, D. R. T. Zahn, H. Schmidt, P. Srivastava, and S. Ghosh
'Unraveling The Origin of Enhanced Field Emission from Irradiated FeCo-SiO₂ Nanocomposites: A Combined Experimental and First-Principles Based Study'
ACS Applied Materials and Interfaces (2016)
DOI:10.1021/acsami.5b07937
U. Anjum, S. Vashishtha, M. Agarwal, P. Tiwari, N. Sinha, A. Agrawal, S. Basu, M. Ali Haider
'Oxygen anion diffusion in double perovskite GdBaCo₂O_5+δ and LnBa_0.5Sr_0.5Co_2−xFe_xO_5+δ (Ln = Gd, Pr, Nd) electrodes'
International Journal of Hydrogen Energy (2016)
DOI:10.1016/j.ijhydene.2016.02.090
Md. Danish, S. Suman and S. S. Girimaji
'Influence of flow topology and dilatation on scalar mixing in compressible turbulence'
Journal of Fluid Mechanics (2016)
DOI:10.1017/jfm.2016.145
D. Tiwari, N. Sisodia, R. Sharma, P. Durrenfeld, J. Akerman and P. K. Muduli
'Enhancement of spin-torque diode sensitivity in a magnetic tunnel junction by parametric synchronization'
Applied Physics Letters (2016)
DOI:10.1063/1.4942398

Conference Presentations

M. Gupta, D. Nayar and C. Chkaravarty presented in Nanoparticle Assembly: From Fundamentals to Applications Faraday Discussion held at IIT Bombay, Mumbai, India (Jan 07-09, 2016)
N. Katyal and S. Deep Poster: 'Mechanistic insights into protein stabilization by trehalose:A fresh look at an old conundrum' at Gordon Research Conference on Protein Folding Dynamics presented in Texas U.S.A. held at January 10 - January 15, 2016

2015

U. Anjum, N. Khatoon, M. Sardar, S. Vashishtha, M. Ali Haider
'Role of Oxygen Anion Diffusion in Improved Electrochemical Performance of Layered Perovskite LnBa_1-ySr_yCo_2-xFe_xO_5+δ (Ln = Pr, Nd, Gd) Electrodes'
Solid State Ionics (2015)
DOI:10.1016/j.ssi.2015.08.002
N. Kumari, N. Sinha, M. Ali Haider and S. Basu
'CO2 Reduction to Methanol on CeO2 (110) Surface: a Density Functional Theory Study'
Electrochimica Acta (2015)
DOI:10.1016/j.electacta.2015.01.153
N. Kumari, M. Ali Haider, N. Sinha and S. Basu
'Density Functional Theory Study of CO2 Adsorption and Reduction on Stoichiometric and Doped Ceria'
ECS Transactions (2015)
DOI:10.1149/06803.0155ecst
K. Yadav, B. R. Mehta, K. V. Lakshmi, S. Bhattacharya and J. P. Singh
'Tuning the Wettability of Indium Oxide Nanowires from Superhydrophobic to Nearly Superhydrophilic: Effect of Oxygen-Related Defects'
J. Phys. Chem. C (2015)
DOI:10.1021/acs.jpcc.5b03346
A. Gupta, S. Sharma, and H. K. Kashyap
'Composition dependent structural organization in trihexyl(tetradecyl)phosphonium chloride ionic liquid-methanol mixtures'
J. Chem. Phys. (2015)
DOI:10.1063/1.4916308
S. Sharma and H. K. Kashyap
'Structure of Quaternary Ammonium Ionic Liquids at Interfaces: Effects of Cation Tail Modification with Isoelectronic Groups'
J. Phys. Chem. C (2015)
DOI:10.1021/acs.jpcc.5b06460
D. Dhabal, M. Singh, K. T. Wikfeldt and C. Chakravarty
'Triplet correlation functions in liquid water'
J. Chem. Phys. (2014)
DOI:10.1063/1.4898755

Conference Presentations

M. Devak and Dhanya C.T. American Geophysical Union (AGU-2015) presented in San Francisco, USA held at Dec 14-18, 2015
B. M. Ningegowda and B. Premachandran Frontiers in Computational Physics Conference: Energy Sciences presented in ETH Zurich, Switzerland held at June 3 - June 5, 2015
Dr. Saswata Bhattacharya Hands-on workshop density-functional theory and beyond: First-principles simulations of molecules and materials presented in Harnack-Haus of the Max Planck Society, Berlin, Germany held at July 13 - July 23, 2015
M. Gupta, D. Nayar and C. Chkaravarty Theoretical Chemistry Symposium presented in CSIR-NCL, Pune, India held at Dec 18-21, 2014
M. Gupta, D. Nayar and C. Chkaravarty Dynamics of Complex Chemical and Biological Systems presented in IIT Kanpur, Kanpur, India held at Feb 13-15, 2014

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Supercomputer @ IITD : The Central Hybrid Supercomputing Cluster at Indian Institute of Technology Delhi

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