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Catalysis

Working Paper

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

Bryce A. Tappan, Keying Chen, Haipeng Lu, Shaama Mallikarjun Sharada, Richard Brutchey

Version 1 posted 02 January 2020

545

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Catalysis

Working Paper

Linear Free Energy Relationships for Transition Metal Complex Chemistry: Opportunity or Pipe Dream?

Zhenzhuo Lan, Shaama Mallikarjun Sharada

Version 1 posted 29 November 2019

2,464

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Catalysis

Working Paper

Analysis of Preferred Mechanisms of CO Oxidation with Atomically Dispersed Pt1/TiO2 Using the Energetic Span Model

Selin Bac, Shaama Mallikarjun Sharada

Version 1 posted 21 December 2021

219

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Theoretical and Computational Chemistry

Working Paper

A matrix completion algorithm for efficient calculation of quantum and variational effects in chemical reactions

Selin Bac, Stephen Jon Quiton, Kareesa J. Kron, Jeongmin Chae, Urbashi Mitra, Shaama Mallikarjun Sharada

Version 2 posted 22 March 2022

321

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Catalysis

Working Paper

Computational Analysis of Electron Transfer Kinetics for CO2 Reduction with Organic Photoredox Catalysts

Kareesa Kron, Samantha Gomez, Robert Cave, Shaama Mallikarjun Sharada

Version 1 posted 05 March 2020

548

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Catalysis

Working Paper

A computational mechanistic study of CH hydroxylation with mononuclear copper-oxygen complexes

Zhenzhuo Lan, Jacob Toney, Shaama Mallikarjun Sharada

Version 1 posted 27 June 2022

155

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Theoretical and Computational Chemistry

Working Paper

Consistent Inclusion of Continuum Solvation in Energy Decomposition Analysis: Theory and Application to Molecular CO2 Reduction Catalysts

Yuezhi Mao, Matthias Loipersberger, Kareesa Kron, Jeffrey Derrick, Christopher Chang, Shaama Mallikarjun Sharada, Martin Head-Gordon

Version 1 posted 08 October 2020

339

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Catalysis

Working Paper

Computational Strategies to Probe CH Activation in Dioxo-Dicopper Complexes

Zhenzhuo Lan, Shaama Mallikarjun Sharada

Version 1 posted 22 August 2018

420

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Theoretical and Computational Chemistry

Working Paper

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

Stephen Jon Quiton, Jeongmin Chae, Selin Bac, Kareesa Kron, Urbashi Mitra, Shaama Mallikarjun Sharada

Version 1 posted 04 April 2022

204

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1

Citations

Catalysis

Working Paper

Ab Initio Molecular Dynamics Reveals New Active Sites in Atomically Dispersed Pt1/TiO2 Catalysts

Nicholas Humphrey, Selin Bac, Shaama Mallikarjun Sharada

Version 1 posted 17 April 2020

416

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Refine Search

14 results in Shaama Mallikarjun Sharada in Authors: Shaama Mallikarjun Sharada

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

Linear Free Energy Relationships for Transition Metal Complex Chemistry: Opportunity or Pipe Dream?

Analysis of Preferred Mechanisms of CO Oxidation with Atomically Dispersed Pt1/TiO2 Using the Energetic Span Model

A matrix completion algorithm for efficient calculation of quantum and variational effects in chemical reactions

Computational Analysis of Electron Transfer Kinetics for CO2 Reduction with Organic Photoredox Catalysts

A computational mechanistic study of CH hydroxylation with mononuclear copper-oxygen complexes

Consistent Inclusion of Continuum Solvation in Energy Decomposition Analysis: Theory and Application to Molecular CO2 Reduction Catalysts

Computational Strategies to Probe CH Activation in Dioxo-Dicopper Complexes

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

Ab Initio Molecular Dynamics Reveals New Active Sites in Atomically Dispersed Pt1/TiO2 Catalysts

14 results in Authors: Shaama Mallikarjun Sharada