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Chakraborty, Debashree, Chandra, Amalendu (2012) A first principles simulation study of fluctuations of hydrogen bonds and vibrational frequencies of water at liquid–vapor interface. Chemical Physics, 392. 96-104 doi:10.1016/j.chemphys.2011.10.025

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Reference TypeJournal (article/letter/editorial)
TitleA first principles simulation study of fluctuations of hydrogen bonds and vibrational frequencies of water at liquid–vapor interface
JournalChemical Physics
AuthorsChakraborty, DebashreeAuthor
Chandra, AmalenduAuthor
Year2012 (January)Volume392
PublisherElsevier BV
DOIdoi:10.1016/j.chemphys.2011.10.025Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID5962777Long-form Identifiermindat:1:5:5962777:5
GUID0
Full ReferenceChakraborty, Debashree, Chandra, Amalendu (2012) A first principles simulation study of fluctuations of hydrogen bonds and vibrational frequencies of water at liquid–vapor interface. Chemical Physics, 392. 96-104 doi:10.1016/j.chemphys.2011.10.025
Plain TextChakraborty, Debashree, Chandra, Amalendu (2012) A first principles simulation study of fluctuations of hydrogen bonds and vibrational frequencies of water at liquid–vapor interface. Chemical Physics, 392. 96-104 doi:10.1016/j.chemphys.2011.10.025
In(n.d.) Chemical Physics Vol. 392. Elsevier BV

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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
Kumar Yadav, Vivek, Chandra, Amalendu (2013) Dynamics of hydrogen bonds and vibrational spectral diffusion in liquid methanol from first principles simulations with dispersion corrected density functional. Chemical Physics, 415. 1-7 doi:10.1016/j.chemphys.2013.01.029
Yadav, Vivek K., Karmakar, Anwesa, Choudhuri, Jyoti Roy, Chandra, Amalendu (2012) A first principles molecular dynamics study of vibrational spectral diffusion and hydrogen bond dynamics in liquid methanol. Chemical Physics, 408. 36-42 doi:10.1016/j.chemphys.2012.09.006
Choudhuri, Jyoti Roy, Chandra, Amalendu (2014) Hydrogen bonded structure, polarity, molecular motion and frequency fluctuations at liquid-vapor interface of a water-methanol mixture: An ab initio molecular dynamics study. The Journal of Chemical Physics, 141 (13). 134703pp. doi:10.1063/1.4896233
Karmakar, Anwesa, Choudhuri, Jyoti Roy, Yadav, Vivek K., Mallik, Bhabani S., Chandra, Amalendu (2013) A first principles simulation study of vibrational spectral diffusion in aqueous NaBr solutions: Dynamics of water in ion hydration shells. Chemical Physics, 412. 13-21 doi:10.1016/j.chemphys.2012.11.007
Choudhuri, Jyoti Roy, Chandra, Amalendu (2014) An ab initio molecular dynamics study of the liquid-vapor interface of an aqueous NaCl solution: Inhomogeneous density, polarity, hydrogen bonds, and frequency fluctuations of interfacial molecules. The Journal of Chemical Physics, 141 (19). 194705pp. doi:10.1063/1.4901118
Yadav, Vivek Kumar, Chandra, Amalendu (2015) First-Principles Simulation Study of Vibrational Spectral Diffusion and Hydrogen Bond Fluctuations in Aqueous Solution of N-Methylacetamide. The Journal of Physical Chemistry B, 119 (30). 9858-9867 doi:10.1021/acs.jpcb.5b03836
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
Yadav, Vivek Kumar, Chandra, Amalendu (2013) Dynamics of supercritical methanol of varying density from first principles simulations: Hydrogen bond fluctuations, vibrational spectral diffusion, and orientational relaxation. The Journal of Chemical Physics, 138 (22). 224501pp. doi:10.1063/1.4808034
Roy Choudhuri, Jyoti, Chandra, Amalendu (2018) Effects of dispersion interactions on the structure, polarity, and dynamics of liquid-vapor interface of an aqueous NaCl solution: Results of first principles simulations at room temperature. The Journal of Chemical Physics, 148 (2). 24702pp. doi:10.1063/1.5005951
Karmakar, Anwesa, Chandra, Amalendu (2015) Water in Hydration Shell of an Iodide Ion: Structure and Dynamics of Solute-Water Hydrogen Bonds and Vibrational Spectral Diffusion from First-Principles Simulations. The Journal of Physical Chemistry B, 119 (27). 8561-8572 doi:10.1021/jp510714e
 
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