Search

Theoretical and Computational Chemistry

Working Paper

Computational Scaling Relationships Predict Experimental Activity and Rate Limiting Behavior in Homogenous Water Oxidation

Daniel Harper, Heather Kulik

Version 1 posted 05 July 2021

307

Downloads

Catalysis

Working Paper

Improved Electrocatalytic Selectivity and Activity for Ammonia Synthesis on Diporphyrin Catalysts

Hao Wan, Alexander bagger, Jan Rossmeisl

Version 1 posted 18 March 2022

409

Downloads

1

Citations

Theoretical and Computational Chemistry

Working Paper

Rational design of high-entropy alloy nanoparticle catalysts through high-throughput composition space screening

Yiran Cheng, Liang Cao

Version 1 posted 14 June 2024

226

Downloads

Theoretical and Computational Chemistry

Working Paper

Electrocatalytic CO2 hydrogenation to C2 based products through C–C coupling over Cu(100) nanocube

Shyama Charan Mandal, Biswarup Pathak

Version 1 posted 15 September 2021

423

Downloads

Theoretical and Computational Chemistry

Working Paper

Smooth dispersion is physically appropriate: Assessing and amending the D4 dispersion model

Nikolay V. Tkachenko, Linus Bjarne Dittmer, Rebecca Tomann, Martin Head-Gordon

Version 1 posted 11 September 2024

250

Downloads

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

71

Downloads

Theoretical and Computational Chemistry

Working Paper

AB-stacked bilayer β12–borophene as a promising anode material for alkali metal-ion batteries

Ankita Narwal, Subhadeep Banerjee, Sandeep K. Reddy, Sharma S. R. K. C. Yamijala

Version 1 posted 01 July 2024

106

Downloads

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

123

Downloads

Earth, Space, and Environmental Chemistry

Working Paper

HCN Dimers to HCN Tetramers: Computational Exploration of Binary Reactions

Sunanda Panda, Saikat Roy, Maya Khatun, Anakuthil Anoop

Version 1 posted 22 January 2024

257

Downloads

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

289

Downloads

Refine Search

40 results in Density functional theory in Keywords: Density functional theory

Computational Scaling Relationships Predict Experimental Activity and Rate Limiting Behavior in Homogenous Water Oxidation

Improved Electrocatalytic Selectivity and Activity for Ammonia Synthesis on Diporphyrin Catalysts

Rational design of high-entropy alloy nanoparticle catalysts through high-throughput composition space screening

Electrocatalytic CO2 hydrogenation to C2 based products through C–C coupling over Cu(100) nanocube

Smooth dispersion is physically appropriate: Assessing and amending the D4 dispersion model

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

AB-stacked bilayer β12–borophene as a promising anode material for alkali metal-ion batteries

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

HCN Dimers to HCN Tetramers: Computational Exploration of Binary Reactions

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

40 results in Keywords: Density functional theory