| Hydration structure of salt solutions from ab initio molecular dynamics A Bankura, V Carnevale, ML Klein The Journal of chemical physics 138 (1), 2013 | 209 | 2013 |
| Structure, dynamics, and spectral diffusion of water from first-principles molecular dynamics A Bankura, A Karmakar, V Carnevale, A Chandra, ML Klein The Journal of Physical Chemistry C 118 (50), 29401-29411, 2014 | 192 | 2014 |
| Structure of water at charged interfaces: a molecular dynamics study S Dewan, V Carnevale, A Bankura, A Eftekhari-Bafrooei, G Fiorin, ... Langmuir 30 (27), 8056-8065, 2014 | 178 | 2014 |
| A systematic study of chloride ion solvation in water using van der Waals inclusive hybrid density functional theory A Bankura, B Santra, RA DiStasio Jr, CW Swartz, ML Klein, X Wu Molecular Physics 113 (17-18), 2842-2854, 2015 | 65 | 2015 |
| Hydration structure of Na+ and K+ from ab initio molecular dynamics based on modern density functional theory A Bankura, V Carnevale, ML Klein Molecular Physics 112 (9-10), 1448-1456, 2014 | 50 | 2014 |
| Hydroxide ion can move faster than an excess proton through one-dimensional water chains in hydrophobic narrow pores A Bankura, A Chandra The Journal of Physical Chemistry B 116 (32), 9744-9757, 2012 | 47 | 2012 |
| Hydration structure and dynamics of a hydroxide ion in water clusters of varying size and temperature: Quantum chemical and ab initio molecular dynamics studies A Bankura, A Chandra Chemical Physics 400, 154-164, 2012 | 32 | 2012 |
| Poly (benzodithieno-imidazole-alt-carbazole) based π-conjugated copolymers: Highly selective and sensitive turn-off fluorescent probes for Hg2+ D Giri, A Bankura, SK Patra Polymer 158, 338-353, 2018 | 30 | 2018 |
| Proton transfer through hydrogen bonds in two-dimensional water layers: A theoretical study based on ab initio and quantum-classical simulations A Bankura, A Chandra The Journal of Chemical Physics 142 (4), 2015 | 30 | 2015 |
| A first principles theoretical study of the hydration structure and dynamics of an excess proton in water clusters of varying size and temperature A Bankura, A Chandra Chemical Physics 387 (1-3), 92-102, 2011 | 23 | 2011 |
| Proton affinity of the histidine-tryptophan cluster motif from the influenza A virus from ab initio molecular dynamics A Bankura, ML Klein, V Carnevale Chemical physics 422, 156-164, 2013 | 17 | 2013 |
| A first principles molecular dynamics study of the solvation structure and migration kinetics of an excess proton and a hydroxide ion in binary water-ammonia mixtures A Bankura, A Chandra The Journal of Chemical Physics 136 (11), 2012 | 13 | 2012 |
| A QM/MM simulation study of transamination reaction at the active site of aspartate aminotransferase: Free energy landscape and proton transfer pathways S Dutta Banik, A Bankura, A Chandra Journal of Computational Chemistry 41 (32), 2684-2694, 2020 | 10 | 2020 |
| Hydration and translocation of an excess proton in water clusters: Anab initio molecular dynamics study A Bankura, A Chandra Pramana 65 (4), 763-768, 2005 | 10 | 2005 |
| Conformation‐Driven Dual‐Stage Thermal Antiglycation by Pseudo C2‐Symmetric bis‐Arylaldimine Scaffold S Bhunia, A Bankura, S Das, CC Hansda, S Ghosh, S Dutta, R Jana, ... Chemistry & Biodiversity 22 (11), e00960, 2025 | | 2025 |
| Integrated multi-spectroscopic and molecular simulation approaches to decipher inhibition mechanism of late-stage cross-linking glycation by the privileged scaffold quercetin … CC Hansda, A Bankura, S Bhunia, S Mandal, P Maiti, S Dutta, R Jana, ... New Journal of Chemistry 49 (21), 8639-8652, 2025 | | 2025 |
| Solvation of cations in biological channels V Carnevale, A Bankura, L Delemotte, L Stock, W Treptow, ML Klein ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 248, 2014 | | 2014 |
| Accurate prediction of electronic and structural properties of aqueous chloride and hydroxide ion from modern density functional theory A Bankura, ML Klein ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 248, 2014 | | 2014 |
| N-methylacetamide in the gravy of methanol: Ab initio molecular dynamics study VK Yadav, A Bankura, ML Klein ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 248, 2014 | | 2014 |
| Systematic investigation of the electronic and structural properties of chloride ion in aqueous solution by advanced density functional A Bankura, C Swartz, ML Klein, X Wu Bulletin of the American Physical Society 59, 2014 | | 2014 |
Michael L KleinTemple UniversityVerified email at temple.edu
