Items where Author is "Karmakar, Anwesa"

Article

Karmakar, Anwesa ; Chandra, Amalendu (2018) Dynamics of vibrational spectral diffusion in water: Effects of dispersion interactions, temperature, density, system size and fictitious orbital mass Journal of Molecular Liquids, 249 . pp. 169-178. ISSN 01677322

Karmakar, Anwesa ; Chandra, Amalendu (2018) Water under Supercritical Conditions: Hydrogen Bonds, Polarity, and Vibrational Frequency Fluctuations from Ab Initio Simulations with a Dispersion Corrected Density Functional ACS Omega, 3 (3). pp. 3453-3462. ISSN 2470-1343

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). p. 164505. ISSN 0021-9606

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 . pp. 1-8. ISSN 03010104

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). pp. 8561-8572. ISSN 1520-6106

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). pp. 29401-29411. ISSN 1932-7447

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 . pp. 13-21. ISSN 03010104

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 . pp. 36-42. ISSN 03010104

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). pp. 27-40. ISSN 0033-4545