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List of works by Shaama Mallikarjun Sharada

A matrix completion algorithm to recover modes orthogonal to the minimum energy path in chemical reactions

scientific article published on 01 August 2020

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

scientific article published in February 2018

Adsorption Thermodynamics and Intrinsic Activation Parameters for Monomolecular Cracking of n-Alkanes on Brønsted Acid Sites in Zeolites

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

article

Automated Transition State Searches without Evaluating the Hessian

scientific article

Erratum: “A finite difference Davidson procedure to sidestep full ab initio hessian calculation: Application to characterization of stationary points and transition state searches” [J. Chem. Phys. 140, 164115 (2014)]

scholarly article published in Journal of Chemical Physics

Ethane and propane dehydrogenation over PtIr/Mg(Al)O

Insights into the Kinetics of Cracking and Dehydrogenation Reactions of Light Alkanes in H-MFI

Linear free energy relationships for transition metal chemistry: case study of CH activation with copper-oxygen complexes

scientific article published on 01 April 2020

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

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

scientific article published on 28 August 2021

Synthesis and Electrocatalytic HER Studies of Carbene-Ligated Cu3-xP Nanocrystals

scientific article published on 25 March 2020

Theoretical Analysis of the Influence of Pore Geometry on Monomolecular Cracking and Dehydrogenation of n-Butane in Brønsted Acidic Zeolites

Toward Efficient Direct Dynamics Studies of Chemical Reactions: A Novel Matrix Completion Algorithm

scientific article published on 06 June 2022

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