Shaama Mallikarjun Sharada
Shaama Mallikarjun Sharada
Associate Professor, Mork Family Department of Chemical Engineering and Materials Science
Verified email at - Homepage
Cited by
Cited by
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ...
Molecular Physics 113 (2), 184-215, 2015
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ...
The Journal of chemical physics 155 (8), 2021
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 …
YP Li, J Gomes, S Mallikarjun Sharada, AT Bell, M Head-Gordon
The Journal of Physical Chemistry C 119 (4), 1840-1850, 2015
SBH10: A benchmark database of barrier heights on transition metal surfaces
S Mallikarjun Sharada, T Bligaard, AC Luntz, GJ Kroes, JK Nørskov
The Journal of Physical Chemistry C 121 (36), 19807-19815, 2017
A theoretical study of the effect of a non-aqueous proton donor on electrochemical ammonia synthesis
L Zhang, SM Sharada, AR Singh, BA Rohr, Y Su, L Qiao, JK Nørskov
Physical Chemistry Chemical Physics, 2018
Automated transition state searches without evaluating the Hessian
S Mallikarjun Sharada, PM Zimmerman, AT Bell, M Head-Gordon
Journal of chemical theory and computation 8 (12), 5166-5174, 2012
Ethane and propane dehydrogenation over PtIr/Mg (Al) O
J Wu, SM Sharada, C Ho, AW Hauser, M Head-Gordon, AT Bell
Applied Catalysis A: General 506, 25-32, 2015
Insights into the kinetics of cracking and dehydrogenation reactions of light alkanes in H-MFI
S Mallikarjun Sharada, PM Zimmerman, AT Bell, M Head-Gordon
The Journal of Physical Chemistry C 117 (24), 12600-12611, 2013
Adsorption Thermodynamics and Intrinsic Activation Parameters for Monomolecular Cracking of n-Alkanes on Brønsted Acid Sites in Zeolites
A Janda, B Vlaisavljevich, LC Lin, S Mallikarjun Sharada, B Smit, ...
The Journal of Physical Chemistry C 119 (19), 10427-10438, 2015
Adsorption on transition metal surfaces: Transferability and accuracy of DFT using the ADS41 dataset
SM Sharada, RKB Karlsson, Y Maimaiti, J Voss, T Bligaard
Phys. Rev. B 100, 035439, 2019
Degradation of water soluble polymers under combined ultrasonic and ultraviolet radiation
T Aarthi, MS Shaama, G Madras
Industrial & engineering chemistry research 46 (19), 6204-6210, 2007
Theoretical Analysis of the Influence of Pore Geometry on Monomolecular Cracking and Dehydrogenation of n-Butane in Brønsted Acidic Zeolites
J Van der Mynsbrugge, A Janda, S Mallikarjun Sharada, LC Lin, ...
ACS Catalysis 7 (4), 2685-2697, 2017
Consistent inclusion of continuum solvation in energy decomposition analysis: theory and application to molecular CO 2 reduction catalysts
Y Mao, M Loipersberger, KJ Kron, JS Derrick, CJ Chang, SM Sharada, ...
Chemical science 12 (4), 1398-1414, 2021
Wavefunction stability analysis without analytical electronic Hessians: Application to orbital-optimised second-order Møller–Plesset theory and VV10-containing density functionals
SM Sharada, D Stück, EJ Sundstrom, AT Bell, M Head-Gordon
Molecular Physics 113 (13-14), 1802-1808, 2015
A finite difference Davidson procedure to sidestep full ab initio hessian calculation: Application to characterization of stationary points and transition state searches
S Mallikarjun Sharada, AT Bell, M Head-Gordon
The Journal of Chemical Physics 140 (16), 164115, 2014
Perspective and challenges in electrochemical approaches for reactive CO2 separations
B Gurkan, X Su, A Klemm, Y Kim, SM Sharada, A Rodriguez-Katakura, ...
Iscience 24 (12), 2021
Synthesis and Electrocatalytic HER Studies of Carbene-Ligated Cu3–xP Nanocrystals
BA Tappan, K Chen, H Lu, SM Sharada, RL Brutchey
ACS applied materials & interfaces 12 (14), 16394-16401, 2020
Ab Initio Molecular Dynamics Reveals New Metal-Binding Sites in Atomically Dispersed Pt1/TiO2 Catalysts
N Humphrey, S Bac, S Mallikarjun Sharada
The Journal of Physical Chemistry C 124 (44), 24187-24195, 2020
Computational Analysis of Electron Transfer Kinetics for CO2 Reduction with Organic Photoredox Catalysts
KJ Kron, SJ Gomez, Y Mao, RJ Cave, S Mallikarjun Sharada
The Journal of Physical Chemistry A, 2020
CO oxidation with atomically dispersed catalysts: insights from the energetic span model
S Bac, S Mallikarjun Sharada
ACS Catalysis 12 (3), 2064-2076, 2022
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