Ab Initio Molecular Dynamics Studies of Bronsted Acid-Base Chemistry in Aqueous Solutions

Ab Initio Molecular Dynamics Studies of Bronsted Acid-Base Chemistry in Aqueous Solutions

Knowledge of the dissociation constants of the ionizable protons of weak acids in aqueous media is of fundamental importance in many areas of chemistry and biochemistry. The pKa value, or equilibrium dissociation constant, of a molecule determines the relative concentration of its protonated and dep...

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Bibliographic Details
Main Author: Tummanapelli, Anil Kumar
Other Authors: Vasudevan, S
Language:en_US
Published: 2018
Subjects:
Aqueous Solutions
Bronsted Acid-base Chemistry
Molecular Dynamics
Ab Initio car Molecular Dynamics
Acid Dissociation Constant
Thermodynamic Cycles
Density Functional Theory (DFT)
Metadynamics
Ab Initio MD Simulations
Glutathione Disulfide
Inorganic and Physical Chemistry
Online Access:http://etd.iisc.ernet.in/2005/3943
http://etd.iisc.ernet.in/abstracts/4817/G27193-Abs.pdf

Internet

http://etd.iisc.ernet.in/2005/3943
http://etd.iisc.ernet.in/abstracts/4817/G27193-Abs.pdf

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