Last modified: April 26 2024.
Contact: hpchelp [at] iitd.ac.in

Publications



    2024

  1. S. Yaduvanshi and V. Kumar
    'JOURNAL OF BIOMOLECULAR STRUCTURE AND DYNAMICS'
    Fungal alkaloid malbrancheamide reorients the lipid binding domain of GRK5 (2024)
    DOI:https://doi.org/10.1080/07391102.2024.2333987
  2. 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

  1. 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
  2. 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
  3. 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
  4. 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
  5. 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
  6. 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
  7. 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
  8. 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
  9. 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
  10. 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
  11. 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
  12. 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
  13. 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
  14. 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
  15. 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
  16. 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
  17. 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
  18. 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
  19. 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
  20. 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
  21. 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
  22. 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
  23. 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
  24. 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
  25. 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
  26. 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
  27. 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:
  28. 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
  29. 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
  30. 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
  31. 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
  32. 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

  1. 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
  2. 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
  3. 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
  4. 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
  5. 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
  6. Keshav Kolluru, Gabriel Stanovsky, Mausam
    'Covid vaccine is against Covid but Oxford vaccine is made at Oxford!'
    (2022)
    DOI:10.48550/arXiv.2210.13039
  7. 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
  8. 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
  9. 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
  10. 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
  11. 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
  12. 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
  13. 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
  14. 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
  15. 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
  16. 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
  17. 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
  18. 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
  19. 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
  20. 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
  21. 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
  22. 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
  23. 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
  24. 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
  25. 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)
    DOI:10.1039/d2nr03645b
  26. 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
  27. Sajjan Sheoran, Preeti Bhumla, and Saswata Bhattacharya
    'Emergence of cubic ordered full-plane persistent spin textures in lead-free materials'
    Phys. Rev. Materials (2022)
    DOI:10.1103/PhysRevMaterials.6.094602
  28. P. Basera, S. Bhattacharya
    'Band Gap Engineering in Cs2(NaxAg1–x)BiCl6 Double Perovskite Nanocrystals'
    J. Phys. Chem. Lett. (2022)
    DOI:10.1021/acs.jpclett.9b02168
  29. 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
  30. 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
  31. 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)
    DOI:10.1039/D2CC01785G
  32. 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)
    DOI:10.1039/D2NR01086K
  33. 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)
    DOI:10.1039/D1NR07255B
  34. 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)
    DOI:10.1021/acs.jpcc.2c00102
  35. 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
  36. Srest Somay,K.B Balasubramanian
    'Role of Cu2O surface terminations on interface conductivity with graphene'
    Applied Surface Science (2022)
    DOI:10.1016/j.apsusc.2022.156264
  37. Rishabh Ranjan,Siddharth Grover, Sourav Medya, Venkatesan Chakaravarthy, Yogish Sabharwal, Sayan Ranu
    'GREED: A Neural Framework for Learning Graph Distance Functions'
    NeurIPS (2022)
    DOI:
  38. 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:
  39. 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
  40. 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
  41. 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
  42. Yatin Nandwani*, Vidit Jain*, Mausam and Parag Singla.
    '“Neural Models for Output-Space Invariance in Combinatorial Problems'
    Journal for Artificial Intelligence Research (JAIR) (2022)
    DOI:10.48550/arXiv.2202.03229
  43. 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)
    DOI:10.1063/5.0125192
  44. 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)
    DOI:10.1016/j.ijmultiphaseflow.2022.104207
  45. 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)
    DOI:10.1016/j.cemconcomp.2022.104414
  46. 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)
    DOI:10.1016/j.actamat.2022.117745
  47. Zaki,et.all
    'Interpreting the optical properties of oxide glasses with machine learning and Shapely additive explanations'
    , Journal of the American Ceramic Society (2022)
    DOI:10.1111/jace.18345
  48. 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)
    DOI:10.1038/s41524-022-00784-w
  49. 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)
    DOI:10.26434/chemrxiv-2022-w56tj-v2
  50. Monika Kumari and Hemant K. Kashyap
    'MoS2 Nanosheets Induced Destructive Alterations in Escherichia coli Bacterial Membrane '
    Soft Matter (2022)
    DOI:10.1039/d2sm00871h
  51. 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)
    DOI:10.1021/acs.jpcb.2c02822
  52. 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)
    DOI:10.1021/acs.jpcc.2c02323
  53. 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)
    DOI:10.1021/acs.langmuir.1c02763
  54. 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)
    DOI:10.1080/07391102.2022.2029570
  55. Shobhna and Hemant K. Kashyap
    '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
  56. Monika Kumari, Pratibha Kumari, and Hemant K. Kashyap
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    '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
  145. 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

  1. 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
  2. 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
  3. 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
  4. 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
  5. 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
  6. 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
  7. 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:
  8. 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:
  9. 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:
  10. 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:
  11. S.Biswas,S.Sen,V.V. Buwa
    'Simulations of a Bubble Plume Rising in Two Immiscible Liquids'
    (2021)
    DOI:
  12. 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:
  13. 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:
  14. 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:
  15. 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:
  16. 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:
  17. 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
  18. 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
  19. 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
  20. N.K.Reddy,S.Gahlot,S.Baidya Roy and V.K.Sehgal
    'Carbon fluxes in spring wheat agroecosystems of India'
    (2021)
    DOI:
  21. 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
  22. 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
  23. 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
  24. 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
  25. 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
  26. 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
  27. 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
  28. 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
  29. 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
  30. 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
  31. 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
  32. 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
  33. 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
  34. 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
  35. 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
  36. 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
  37. 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
  38. 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
  39. 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
  40. 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
  41. 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
  42. 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
  43. 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
  44. 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
  45. 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.
  46. 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
  47. 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
  48. 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
  49. 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
  50. 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
  51. 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
  52. 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
  53. 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
  54. 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
  55. 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
  56. 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
  57. 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
  58. 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
  59. 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
  60. 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
  61. 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
  62. 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
  63. 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
  64. 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:
  65. 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:
  66. 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
  67. 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
  68. 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
  69. 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
  70. 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
  71. 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
  72. 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

  1. 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
  2. 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
  3. 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
  4. 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
  5. 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
  6. 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
  7. 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
  8. 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
  9. 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
  10. 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
  11. 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
  12. 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
  13. 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
  14. 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
  15. 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
  16. 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
  17. 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
  18. 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
  19. 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
  20. 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
  21. 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
  22. 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
  23. 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)2Pb1−x−ySnx□yBr3'
    Journal of Materials Chemistry C (2020)
    DOI:10.1039/D0TC01484B
  24. 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
  25. 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
  26. 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
  27. 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
  28. S. Garg, A. Bajpai and Mausam
    'Symbolic Network: Generalized Neural Policies for Relational MDPs'
    arXiv.org e-Print archive (2020)
    arXiv:arXiv:2002.07375
  29. 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
  30. ★ R. Mishra, L. M. Behera and S. Rana
    'Binding of raloxifene to human complement fragment 5a (hC5a): 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
  31. S. Sharma and S. Deep
    'In-Silico Drug Repurposing for Targeting SARS-CoV-2 Mpro'
    ChemRxiv (2020)
    DOI:10.26434/chemrxiv.12210845.v1
  32. 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
  33. 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
  34. 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
  35. 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
  36. 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
  37. 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
  38. 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
  39. 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
  40. 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
  41. 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
  42. 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
  43. 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
  44. 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
  45. 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
  46. 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
  47. 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
  48. 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
  49. 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
  50. 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
  51. 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
  52. 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
  53. 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
  54. 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
  55. 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
  56. 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
  57. 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
  58. 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
  59. 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
  60. 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
  61. 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
  62. 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
  63. 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

  1. 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
  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
  3. 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
  4. 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
  5. 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
  6. 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
  7. 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
  8. 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
  9. 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
  10. 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
  11. 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
  12. 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
  13. 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
  14. 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
  15. 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
  16. 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
  17. 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
  18. 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
  19. 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
  20. 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
  21. 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
  22. 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
  23. 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
  24. 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
  25. 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
  26. 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
  27. 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
  28. 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
  29. 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 Na0.66V4O10 Nanostructures as Cathode Material in Rechargeable Batteries for Energy Storage Applications'
    ACS Omega (2019)
    DOI:10.1021/acsomega.9b00105
  30. 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
  31. 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
  32. 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
  33. S. Sainia, P. Basera, E. Arora, and S. Bhattacharya
    'Electronic structure and thermodynamic stability of ternary clusters (Ni1Mg1Ox)'
    AIP Conference Proceedings (2019)
    DOI:10.1063/1.5113029
  34. 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
  35. 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
  36. 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
  37. 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
  38. 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
  39. 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
  40. 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
  41. 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
  42. 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
  43. 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
  44. 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
  45. 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
  46. 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
  47. 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
  48. 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
  49. R. Singh, P. Basera, S. Bhattacharya and S. Sapra
    'Band Gap Engineering in Cs2(NaxAg1-x)BiCl6 Double Perovskite Nanocrystals'
    The Journal of Physical Chemistry Letters (2019)
    DOI:10.1021/acs.jpclett.9b02168
  50. U. Anjum, T. S. Khan, M. Agarwal and M. A. Haider
    'Identifying the Origin of the Limiting Process in a Double Perovskite PrBa0.5Sr0.5Co1.5Fe0.5O5+δ Thin-Film Electrode for Solid Oxide Fuel Cells'
    ACS Applied Materials & Interfaces (2019)
    DOI:10.1021/acsami.9b06666
  51. 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
  52. 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
  53. S. Saini, P. Basera, E. Arora and S. Bhattacharya
    'Unraveling Thermodynamic Stability, Catalytic Activity, and Electronic Structure of [TMxMgyOz]+/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
  54. 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
  55. 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
  56. 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
  57. 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
  58. 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
  59. N. Kumari, U. Anjum, M. A. Haider and S. Basu
    'Oxygen Anion Diffusion in Doped Ceria MxCe1-xO2-0.5x(M=Gd, Sm and Pr): A Molecular Dynamics Simulation Study'
    MRS Advances (2019)
    DOI:10.1557/adv.2019.165
  60. 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
  61. 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
  62. 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
  63. 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
  64. 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
  65. 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
  66. 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
  67. 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
  68. 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


  1. 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)
  2. 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)
  3. 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)
  4. 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)
  5. 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)
  6. 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)
  7. 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)
  8. Gaurav Nath and Bahni Ray presented in Lattice boltzmann simulations of amphiphilic janus spheres held at Discrete Simulation of Fluid Dynamics, Bangalore, India (2019)
  9. 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

  1. 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
  2. A. Eleyedath, and A. K. Swamy
    'Prediction of density and viscosity of bitumen'
    Petroleum Science and Technology (2018)
    DOI:10.1080/10916466.2018.1511594
  3. 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
  4. 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
  5. 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
  6. 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
  7. 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
  8. 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
  9. 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
  10. 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
  11. 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
  12. 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
  13. 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
  14. S. Majumder, P. Basera, M. Tripathi, R.J. Choudhary, K. Bapna, S.Bhattacharya and D. Phase
    'Electronic structure depiction of magnetic origin in BaTiO3−δ thin film: A combined experimental and first-principles based investigation'
    arXiv.org e-Print archive (2018)
    arXiv:arXiv:1807.01214
  15. 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
  16. 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
  17. 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
  18. 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
  19. 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
  20. 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
  21. 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
  22. 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
  23. 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
  24. 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
  25. 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
  26. 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
  27. 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
  28. 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
  29. 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
  30. 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
  31. 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
  32. 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
  33. 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
  34. 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
  35. 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
  36. 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
  37. 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
  38. 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
  39. 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


  1. 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)
  2. 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)
  3. 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)
  4. 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)
  5. 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)
  6. 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)
  7. 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)
  8. A. Bagchi and S. Ranu presented in Enhancement of Taxi Ride Sharing protocols held at (2018)
  9. A. Bagchi, S. Ranu, and S. Bedathur presented in Answering Regex Reachability for Labeled Networks held at (2018)
  10. 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)
  11. 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

  1. 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
  2. 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
  3. 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
  4. 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
  5. 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
  6. 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
  7. 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
  8. 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
  9. 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
  10. 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
  11. 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
  12. 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
  13. A. Dubey and S. Agarwal
    'Modeling Image Virality with Pairwise Spatial Transformer Networks'
    arXiv.org e-Print archive (2017)
    arXiv:1709.07914
  14. 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
  15. 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
  16. 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
  17. 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
  18. 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
  19. 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
  20. 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
  21. 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
  22. 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
  23. 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
  24. 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
  25. 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
  26. 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
  27. 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
  28. 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
  29. 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
  30. G. Shrivastav and M. Agarwal
    'Analyzing Molecular Simulations Trajectories by Utilizing CUDA on GPU Architecture'
    arXiv.org e-Print archive (2017)
    arXiv:1708.08619
  31. U. Anjum, M. Agarwal, T. S. Khan and M. A. Haider
    'Effect of Fe-Doping on Oxygen Anion Diffusion in PrBaCo2-xFexO5+δ Double Perovskite Electrodes for Solid Oxide Fuel Cells'
    ECS Trasactions (2017)
    DOI:10.1149/07710.0125ecst
  32. 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
  33. 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
  34. 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
  35. 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
  36. 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
  37. 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
  38. 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
  39. 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
  40. 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
  41. 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
  42. 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
  43. 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
  44. 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
  45. 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
  46. 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
  47. 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
  48. 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
  49. 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
  50. 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
  51. 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

  1. 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
  2. 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
  3. 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
  4. 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
  5. 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
  6. 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
  7. 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
  8. 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
  9. 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
  10. 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
  11. 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
  12. 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
  13. 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
  14. 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
  15. ★ 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
  16. 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
  17. 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
  18. A. Bhattacharya and S. Bhattacharya
    'Unraveling the role of vacancies in the potentially promising thermoelectric clathrates Ba8ZnxGe46−x−yy'
    Physical Review B (2016)
    DOI:10.1103/PhysRevB.94.094305
  19. 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
  20. 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
  21. 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
  22. G. Shrivastav and M. Agarwal
    'Stress-Strain Relationships in Hydroxyl Substituted Polyethylene'
    Journal of Physical Chemistry B (2016)
    DOI:10.1021/acs.jpcb.6b05275
  23. 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
  24. ★ 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
  25. 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
  26. 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
  27. U. Anjum, N. Khatoon, M. Sardar, M. Agarwal, S. Vashishtha, M. Ali Haider
    'Nanoparticle Synthesis and Oxygen Anion Diffusion in Double Perovskite GdBaCo2-xFexO5+δ Electrodes for SOFC'
    ECS Transactions (2016)
    DOI:10.1149/07207.0111ecst
  28. 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
  29. U. Anjum, S. Vashishtha, M. Agarwal, P. Tiwari, N. Sinha, A. Agrawal, S. Basu, M. Ali Haider
    'Oxygen anion diffusion in double perovskite GdBaCo2O5+δ and LnBa0.5Sr0.5Co2−xFexO5+δ (Ln = Gd, Pr, Nd) electrodes'
    International Journal of Hydrogen Energy (2016)
    DOI:10.1016/j.ijhydene.2016.02.090
  30. 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
  31. 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


  1. 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)
  2. 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

  1. U. Anjum, N. Khatoon, M. Sardar, S. Vashishtha, M. Ali Haider
    'Role of Oxygen Anion Diffusion in Improved Electrochemical Performance of Layered Perovskite LnBa1-ySryCo2-xFexO5+δ (Ln = Pr, Nd, Gd) Electrodes'
    Solid State Ionics (2015)
    DOI:10.1016/j.ssi.2015.08.002
  2. 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
  3. 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
  4. 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
  5. 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
  6. 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
  7. 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


  1. M. Devak and Dhanya C.T. American Geophysical Union (AGU-2015) presented in San Francisco, USA held at Dec 14-18, 2015
  2. 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
  3. 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
  4. M. Gupta, D. Nayar and C. Chkaravarty Theoretical Chemistry Symposium presented in CSIR-NCL, Pune, India held at Dec 18-21, 2014
  5. 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


Publications Summary