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The Journal of Physical Chemistry. B|November 7, 2014
Dissociation constants of weak acids from ab initio molecular dynamics using metadynamics: influence of the inductive effect and hydrogen bonding on pKa valuesAnil Kumar Tummanapelli, Sukumaran VasudevanThe Journal of Physical Chemistry. B|September 3, 2015
Ab Initio Molecular Dynamics Simulations of Amino Acids in Aqueous Solutions: Estimating pKa Values from Metadynamics SamplingAnil Kumar Tummanapelli, Sukumaran VasudevanPhysical Chemistry Chemical Physics : PCCP|February 6, 2015
Estimating successive pKa values of polyprotic acids from ab initio molecular dynamics using metadynamics: the dissociation of phthalic acid and its isomersAnil Kumar Tummanapelli, Sukumaran VasudevanThe Journal of Physical Chemistry. B|September 25, 2018
Distinguishing Intra- and Intermolecular Interactions in Liquid 1,2-Ethanediol by 1H NMR and Ab Initio Molecular DynamicsRitu Ghanghas, Aman Jindal, Sukumaran VasudevanThe Journal of Physical Chemistry. B|January 9, 2020
Geometry of Hydrogen Bonds in Liquid Ethanol Probed by Proton NMR ExperimentsRitu Ghanghas, Aman Jindal, Sukumaran VasudevanThe Journal of Physical Chemistry Letters|August 12, 2015
Water Dispersible, Positively and Negatively Charged MoS2 Nanosheets: Surface Chemistry and the Role of Surfactant BindingAmit Gupta, Vaishali Arunachalam, Sukumaran VasudevanThe Journal of Physical Chemistry Letters|December 10, 2016
Liquid-Phase Exfoliation of MoS2 Nanosheets: The Critical Role of Trace WaterAmit Gupta, Vaishali Arunachalam, Sukumaran VasudevanThe Journal of Physical Chemistry. B|June 1, 2021
Search for H-Bonded Motifs in Liquid Ethylene Glycol Using a Machine Learning StrategyAman Jindal, Vaishali Arunachalam, Sukumaran VasudevanScientific Reports|December 17, 2013
Engineering new layered solids from exfoliated inorganics: a periodically alternating hydrotalcite-montmorillonite layered hybridRajesh Chalasani, Amit Gupta, Sukumaran VasudevanPhysical Chemistry Chemical Physics : PCCP|April 18, 2019
The multiple dissociation constants of glutathione disulfide: interpreting experimental pH-titration curves with ab initio MD simulationsVaishali Arunachalam, Anil Kumar Tummanapelli, Sukumaran VasudevanPageof 4