Shaama Mallikarjun Sharada

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Yihan Shao, Zhengting Gan, Evgeny Epifanovsky et al. · Molecular Physics · 2014 · 3.1K citations

Natural Sciences, Chemistry, Physics +17

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

Evgeny Epifanovsky, Andrew T. B. Gilbert, Xintian Feng et al. · The Journal of Chemical Physics · 2021 · 1.3K citations · Full text

Natural Sciences, Chemistry, Physics +17

Improved Force-Field Parameters for QM/MM Simulations of the Energies of Adsorption for Molecules in Zeolites and a Free Rotor Correction to the Rigid Rotor Harmonic Oscillator Model for Adsorption Enthalpies

Yi‐Pei Li, Joseph Gomes, Shaama Mallikarjun Sharada et al. · The Journal of Physical Chemistry C · 2014 · 194 citations · Full text

Natural Sciences, Chemistry, Physics +17

SBH10: A Benchmark Database of Barrier Heights on Transition Metal Surfaces

Shaama Mallikarjun Sharada, Thomas Bligaard, A. C. Luntz et al. · The Journal of Physical Chemistry C · 2017 · 124 citations · Full text

Natural Sciences, Chemistry, Physics +17

A theoretical study of the effect of a non-aqueous proton donor on electrochemical ammonia synthesis

Linan Zhang, Shaama Mallikarjun Sharada, Aayush R. Singh et al. · Physical Chemistry Chemical Physics · 2018 · 107 citations · Full text

Natural Sciences, Chemical Engineering, Chemistry +11