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Bankura, Arindam, Chandra, Amalendu (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. Chemical Physics, 400. 154-164 doi:10.1016/j.chemphys.2012.03.016

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Reference TypeJournal (article/letter/editorial)
TitleHydration structure and dynamics of a hydroxide ion in water clusters of varying size and temperature: Quantum chemical and ab initio molecular dynamics studies
JournalChemical Physics
AuthorsBankura, ArindamAuthor
Chandra, AmalenduAuthor
Year2012 (May)Volume400
PublisherElsevier BV
DOIdoi:10.1016/j.chemphys.2012.03.016Search in ResearchGate
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Mindat Ref. ID5962995Long-form Identifiermindat:1:5:5962995:9
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Full ReferenceBankura, Arindam, Chandra, Amalendu (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. Chemical Physics, 400. 154-164 doi:10.1016/j.chemphys.2012.03.016
Plain TextBankura, Arindam, Chandra, Amalendu (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. Chemical Physics, 400. 154-164 doi:10.1016/j.chemphys.2012.03.016
In(n.d.) Chemical Physics Vol. 400. Elsevier BV

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Bankura, Arindam, Chandra, Amalendu (2011) A first principles theoretical study of the hydration structure and dynamics of an excess proton in water clusters of varying size and temperature. Chemical Physics, 387. 92-102 doi:10.1016/j.chemphys.2011.07.008
Choudhuri, Jyoti Roy, Chandra, Amalendu (2014) An ab initio molecular dynamics study of the hydrogen bonded structure, dynamics and vibrational spectral diffusion of water in the ion hydration shell of a superoxide ion. Chemical Physics, 445. 105-112 doi:10.1016/j.chemphys.2014.10.001
Bankura, Arindam, Chandra, Amalendu (2012) 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. The Journal of Chemical Physics, 136 (11). 114509pp. doi:10.1063/1.3691602
Choudhary, Ashu, Chandra, Amalendu (2019) An ab initio molecular dynamics study of benzene in water at supercritical conditions: Structure, dynamics, and polarity of hydration shell water and the solute. The Journal of Chemical Physics, 151 (4). 44508pp. doi:10.1063/1.5094570
Bankura, Arindam, Klein, Michael L., Carnevale, Vincenzo (2013) Proton affinity of the histidine-tryptophan cluster motif from the influenza A virus from ab initio molecular dynamics. Chemical Physics, 422. 156-164 doi:10.1016/j.chemphys.2013.03.006
Bankura, Arindam, Chandra, Amalendu (2015) Proton transfer through hydrogen bonds in two-dimensional water layers: A theoretical study based on ab initio and quantum-classical simulations. The Journal of Chemical Physics, 142 (4). 44701pp. doi:10.1063/1.4905495
Mallik, Bhabani S., Chandra, Amalendu (2011) An ab initio molecular dynamics study of supercritical aqueous ionic solutions: Hydrogen bonding, rotational dynamics and vibrational spectral diffusion. Chemical Physics, 387. 48-55 doi:10.1016/j.chemphys.2011.06.031
Karmakar, Anwesa, Chandra, Amalendu (2015) Ab initio molecular dynamics studies of hydrogen bonded structure, molecular motion, and frequency fluctuations of water in the vicinity of azide ions. The Journal of Chemical Physics, 142 (16). 164505pp. doi:10.1063/1.4918579
Choudhary, Ashu, Chandra, Amalendu (2016) Anisotropic structure and dynamics of the solvation shell of a benzene solute in liquid water from ab initio molecular dynamics simulations. Physical Chemistry Chemical Physics, 18 (8). 6132-6145 doi:10.1039/c5cp07352a
Chakraborty, Debashree, Chandra, Amalendu (2011) Hydrogen bonded structure and dynamics of liquid-vapor interface of water-ammonia mixture: An ab initio molecular dynamics study. The Journal of Chemical Physics, 135 (11). 114510pp. doi:10.1063/1.3637499
Bankura, Arindam, Karmakar, Anwesa, Carnevale, Vincenzo, Chandra, Amalendu, Klein, Michael L. (2014) Structure, Dynamics, and Spectral Diffusion of Water from First-Principles Molecular Dynamics. The Journal of Physical Chemistry C, 118 (50). 29401-29411 doi:10.1021/jp506120t
 
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