Theo dơi
Arindam Bankura
Arindam Bankura
Central University of South Bihar
Email được xác minh tại cusb.ac.in
Tiêu đề
Trích dẫn bởi
Trích dẫn bởi
Năm
Hydration structure of salt solutions from ab initio molecular dynamics
A Bankura, V Carnevale, ML Klein
The Journal of chemical physics 138 (1), 2013
1952013
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
1832014
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
1692014
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
652015
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
482014
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
442012
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
302012
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
282015
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
242018
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
232011
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
172013
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
122012
Hydration and translocation of an excess proton in water clusters: Anab initio molecular dynamics study
A Bankura, A Chandra
Pramana 65, 763-768, 2005
102005
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
72020
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
APS March Meeting Abstracts 2014, Q3. 009, 2014
2014
Proton affinity of a histidine-tryptophan structural motif from ab initio molecular dynamics
A Bankura
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 244, 2012
2012
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