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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

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Reference TypeJournal (article/letter/editorial)
TitleDynamics of hydrogen bonds and vibrational spectral diffusion in liquid methanol from first principles simulations with dispersion corrected density functional
JournalChemical Physics
AuthorsKumar Yadav, VivekAuthor
Chandra, AmalenduAuthor
Year2013 (March)Volume415
PublisherElsevier BV
DOIdoi:10.1016/j.chemphys.2013.01.029Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID5963314Long-form Identifiermindat:1:5:5963314:7
GUID0
Full ReferenceKumar 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
Plain TextKumar 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
In(n.d.) Chemical Physics Vol. 415. Elsevier BV

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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
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
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
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
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
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
McGrath, Matthew J., Kuo, I.-Feng William, Siepmann, J. Ilja (2011) Liquid structures of water, methanol, and hydrogen fluoride at ambient conditions from first principles molecular dynamics simulations with a dispersion corrected density functional. Physical Chemistry Chemical Physics, 13 (44). 19943pp. doi:10.1039/c1cp21890e
Karmakar, Anwesa, Chandra, Amalendu (2015) Effects of dispersion interaction on vibrational spectral diffusion in aqueous NaBr solutions: An ab initio molecular dynamics study. Chemical Physics, 448. 1-8 doi:10.1016/j.chemphys.2014.11.021
Mallik, Bhabani S., Chandra, Amalendu (2008) Vibrational Spectral Diffusion in Supercritical D2O from First Principles: An Interplay between the Dynamics of Hydrogen Bonds, Dangling OD Groups, and Inertial Rotation. The Journal of Physical Chemistry A, 112 (51). 13518-13527 doi:10.1021/jp808089q
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
Choudhuri, Jyoti Roy, Yadav, Vivek K., Karmakar, Anwesa, Mallik, Bhabani S., Chandra, Amalendu (2012) A first-principles theoretical study of hydrogen-bond dynamics and vibrational spectral diffusion in aqueous ionic solution: Water in the hydration shell of a fluoride ion. Pure and Applied Chemistry, 85 (1) 27-40 doi:10.1351/pac-con-12-05-09
 
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