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Catalysis

Working Paper

Designing Electrocatalytic Mediators and Understanding Site-selectivity for C(sp3)-H Activation Using First-Principles Calculations

Mayank Tanwar, Yu Kawamata, Phil S. Baran, Matthew Neurock

Version 1 posted 10 December 2024

592

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Catalysis

Working Paper

Influence of coverage dependence on the thermophysical properties of adsorbates and its impact on microkinetic models

Jongyoon Bae, Bjarne Kreitz, Andrew Peterson, Claude Franklin Goldsmith

Version 1 posted 21 November 2024

136

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Biological and Medicinal Chemistry

Working Paper

Electrochemical and Mechanistic Study of Oxidative Degradation of Favipiravir by Electro-generated Superoxide through Proton-coupled Electron Transfer

Tatsushi Nakayama, Ryo Honda

Version 1 posted 22 June 2021

274

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Agriculture and Food Chemistry

Working Paper

Reactivity of trans-Resveratrol toward Electrogenerated Superoxide in N,N-Dimethylformamide

tatsushi nakayama, bunji uno

Version 1 posted 22 November 2022

146

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Earth, Space, and Environmental Chemistry

Working Paper

Potential Prebiotic Pathways in Titan’s Atmosphere: A Computational Exploration of HCN and NH3 Reactions

Sunanda Panda, Anakuthil Anoop

Version 1 posted 06 November 2023

145

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Theoretical and Computational Chemistry

Working Paper

Finite difference representation of information-theoretic approach in density functional theory

Chunna Guo, Meng Li, Chunying Rong, Shubin Liu

Version 1 posted 14 July 2023

136

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Organic Chemistry

Working Paper

Unactivated Pd-Catalyzed Oxidative Cross-Coupling Reactions of Arenes with Benzene: A Theoretical and Experimental study

Niall Higginson, Karen Campbell, Melissa Quance, Sean Cuninghame, Christine Gottardo, Robert Mawhinney

Version 1 posted 09 April 2024

318

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Catalysis

Working Paper

Role of Surface Oxygen in α-MoC Catalyst Stability and Activity Under Electrooxidation Conditions

Ankit Kumar Gautam, Siying Yu, Haozhen He, Hong Yang, Alexander V. Mironenko

Version 1 posted 28 October 2024

118

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1

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Theoretical and Computational Chemistry

Working Paper

DFT Study of the Arbuzov Reaction Mechanism between Ethyl Halogenides and Trimethoxyphosphine

Anastasia Filippova, Maria Syzgantseva, Alexander Galitsin, Olga Syzgantseva

Version 1 posted 30 August 2024

96

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Materials Chemistry

Working Paper

Role of adatom defects in the adsorption of polyaromatic hydrocarbons on metallic substrates

Dushanthi Dissanayake, Yarra Hassan, Emilian Tuca, Irina Paci

Version 2 posted 22 May 2023

394

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42 results in Density functional theory in Keywords: Density functional theory

Designing Electrocatalytic Mediators and Understanding Site-selectivity for C(sp3)-H Activation Using First-Principles Calculations

Influence of coverage dependence on the thermophysical properties of adsorbates and its impact on microkinetic models

Electrochemical and Mechanistic Study of Oxidative Degradation of Favipiravir by Electro-generated Superoxide through Proton-coupled Electron Transfer

Reactivity of trans-Resveratrol toward Electrogenerated Superoxide in N,N-Dimethylformamide

Potential Prebiotic Pathways in Titan’s Atmosphere: A Computational Exploration of HCN and NH3 Reactions

Finite difference representation of information-theoretic approach in density functional theory

Unactivated Pd-Catalyzed Oxidative Cross-Coupling Reactions of Arenes with Benzene: A Theoretical and Experimental study

Role of Surface Oxygen in α-MoC Catalyst Stability and Activity Under Electrooxidation Conditions

DFT Study of the Arbuzov Reaction Mechanism between Ethyl Halogenides and Trimethoxyphosphine

Role of adatom defects in the adsorption of polyaromatic hydrocarbons on metallic substrates

42 results in Keywords: Density functional theory