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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

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Physical Chemistry

Working Paper

Concerted two-proton-coupled electron transfer from piceatannol to electrogenerated superoxide in N,N-dimethylformamide

Tatsushi Nakayama, bunji uno

Version 1 posted 01 February 2024

80

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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

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Catalysis

Working Paper

"Heusler Alloys as Catalysts for Hydrogen Production by Ammonia Decomposition: Data-Driven Screening Via Graph Neural Networks"

Abhishek Agarwal, Sriram Goverapet Srinivasan, Beena Rai

Version 1 posted 29 March 2024

338

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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

123

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Organic Chemistry

Working Paper

Revisiting the influence of acid-base equilibrium and tautomerism on the free radical scavenging activities of curcumin derivatives in the physiological environment – A mechanistic and kinetic study

Dinh Hieu Truong, Thi Tu Dinh, Thi My Duyen Trinh, Thi Hong Minh Pham, Minh Quan Pham, Urszula Gawlik-Dziki, Duy Quang Dao

Version 1 posted 26 August 2024

100

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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

71

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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

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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

123

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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

289

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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

Concerted two-proton-coupled electron transfer from piceatannol to electrogenerated superoxide in N,N-dimethylformamide

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

"Heusler Alloys as Catalysts for Hydrogen Production by Ammonia Decomposition: Data-Driven Screening Via Graph Neural Networks"

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

Revisiting the influence of acid-base equilibrium and tautomerism on the free radical scavenging activities of curcumin derivatives in the physiological environment – A mechanistic and kinetic study

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

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

40 results in Keywords: Density Functional Theory