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Theoretical and Computational Chemistry

Working Paper

Structure and dynamics of liquid water from ab initio simulations: Adding Minnesota density functionals to Jacob’s ladder

Justin Villard, Ursula Rothlisberger

Version 1 posted 31 October 2023

306

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Inorganic Chemistry

Working Paper

Effect of Apical Ligands, Substituents and Oxidation States on the Electronic Structure of Co(III) Corrolates

Nicolas Neuman

Version 2 posted 15 September 2023

216

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Theoretical and Computational Chemistry

Working Paper

Gas-Phase and Solid-State Electronic Structure Analysis and DFT Benchmarking of HfCO

Isuru Ariyarathna, Yeongsu Cho, Chenru Duan, Heather Kulik

Version 1 posted 15 September 2023

119

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Organic Chemistry

Working Paper

Kinetics of N2 Release from Diazo Compounds: A Combined Machine Learning-Density Functional Theory Study

Kaveh Farshadfar, Arsalan Hashemi, Reza Khakpour, Kari Laasonen

Version 1 posted 16 August 2023

193

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Theoretical and Computational Chemistry

Working Paper

On the equivalence of grand-canonical and capacitor-based models in first-principle electrochemistry

Georg Kastlunger, Sudarshan Vijay, Shubham Sharma, Xi Chen, Andrew Peterson

Version 1 posted 11 December 2023

193

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Theoretical and Computational Chemistry

Working Paper

Unveiling the Energy Storage Mechanism of MXenes under the Acidic Condition through Transitions of Surface Functionalizations

Zheng Bo, Yucheng Chen, Qian Yu, Jianhua Yan, Kefa Cen, Zhu Liu

Version 1 posted 11 October 2023

160

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Earth, Space, and Environmental Chemistry

Working Paper

Degradation of Perfluorooctanoic Acid (PFOA) on Aluminum Oxide Surfaces: New Mechanisms from Ab Initio Molecular Dynamics Simulations

Sohag Biswas, Bryan Wong

Version 1 posted 27 March 2023

238

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Theoretical and Computational Chemistry

Working Paper

Hot atom chemistry: oxygen at stepped platinum surfaces

Axel Gross

Version 1 posted 29 December 2021

181

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Materials Science

Working Paper

High molecular weight crystalline PEO6 based polymer electrolytes for lithium-ion conduction– Effect of cellulose nano whiskers

Shankar C.V. Ram, Shyam Deo, Pengfei Zhan, Michael Janik, Janna K. Maranas

Version 1 posted 25 October 2023

150

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Theoretical and Computational Chemistry

Working Paper

A DFT Evaluation of Molecular Reactivity of Volatile Organic Compounds in Support of Chemical Ionization Mass Spectrometry

MANJEET BHATIA

Version 1 posted 21 December 2022

150

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Refine Search

599 results in Density functional Theory in Keywords: Density functional Theory

Structure and dynamics of liquid water from ab initio simulations: Adding Minnesota density functionals to Jacob’s ladder

Effect of Apical Ligands, Substituents and Oxidation States on the Electronic Structure of Co(III) Corrolates

Gas-Phase and Solid-State Electronic Structure Analysis and DFT Benchmarking of HfCO

Kinetics of N2 Release from Diazo Compounds: A Combined Machine Learning-Density Functional Theory Study

On the equivalence of grand-canonical and capacitor-based models in first-principle electrochemistry

Unveiling the Energy Storage Mechanism of MXenes under the Acidic Condition through Transitions of Surface Functionalizations

Degradation of Perfluorooctanoic Acid (PFOA) on Aluminum Oxide Surfaces: New Mechanisms from Ab Initio Molecular Dynamics Simulations

Hot atom chemistry: oxygen at stepped platinum surfaces

High molecular weight crystalline PEO6 based polymer electrolytes for lithium-ion conduction– Effect of cellulose nano whiskers

A DFT Evaluation of Molecular Reactivity of Volatile Organic Compounds in Support of Chemical Ionization Mass Spectrometry

599 results in Keywords: Density functional Theory