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Theoretical and Computational Chemistry

Working Paper

Tuning the Performance of Aqueous Organic Redox Flow Batteries from First Principles

Junting Yu, Tianshou Zhao, Ding Pan

Version 2 posted 06 November 2020

838

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Materials Science

Working Paper

Insights Into Defect Arrangements in Y-Doped BaZrO3 From Large-Scale First-Principles Thermodynamic Sampling: Association, Repulsion, Percolation, and Trapping

Shusuke Kasamatsu, Osamu Sugino, Takafumi Ogawa, Akihide Kuwabara

Version 1 posted 03 February 2020

565

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Earth, Space, and Environmental Chemistry

Working Paper

Water-Gas Shift Reaction Produces Formate at Extreme Pressures and Temperatures in Deep Earth Fluids

Nore Stolte, Junting Yu, Zixin Chen, Dimitri A. Sverjensky, Ding Pan

Version 4 posted 19 April 2021

877

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Energy

Working Paper

Theoretical Study on Proton Diffusivity in Y-Doped BaZrO3 with Realistic Dopant Configurations

Takeo Fujii, Kazuaki Toyoura, Tetsuya Uda, Shusuke Kasamatsu

Version 4 posted 24 February 2021

876

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Materials Science

Working Paper

Influence of inversion on Mg mobility and electrochemistry in spinels

Gopalakrishnan Sai Gautam, Pieremanuele Canepa, Alexander Urban, Shou-Hang Bo, Gerbrand Ceder

Version 1 posted 31 August 2017

1,082

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Materials Science

Working Paper

Ab Initio-Based Metric for Predicting the Protectiveness of Surface Films in Aqueous Media

Rachel Gorelik, Arunima Singh

Version 1 posted 16 March 2023

120

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Theoretical and Computational Chemistry

Working Paper

Sodium Triflate Water-in-Salt Electrolyte in Advanced Battery Applications: A First-principles Based Molecular Dynamics Study

Majid Rezaei, Sung Sakong, Axel Groß

Version 1 posted 25 January 2024

278

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Theoretical and Computational Chemistry

Working Paper

Degradation of a water-in-salt electrolyte at graphite and Na metal electrodes from first principles

Majid Rezaei, Axel Groß

Version 1 posted 14 October 2024

113

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Theoretical and Computational Chemistry

Working Paper

Revealing Large Room-Temperature Nernst Coefficients in 2D Materials by First-Principles Modeling

S. Emad Rezaei, Peter Schindler

Version 1 posted 27 November 2023

147

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Theoretical and Computational Chemistry

Working Paper

The Discovery of an Aromatic Silicon Aluminium Compound Through A Novel Four-Pronged Computational Approach

HIMANSHU SHARMA, KUMAR VANKA

Version 1 posted 07 February 2024

146

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1

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10 results in first principles in Keywords: first principles

Tuning the Performance of Aqueous Organic Redox Flow Batteries from First Principles

Insights Into Defect Arrangements in Y-Doped BaZrO3 From Large-Scale First-Principles Thermodynamic Sampling: Association, Repulsion, Percolation, and Trapping

Water-Gas Shift Reaction Produces Formate at Extreme Pressures and Temperatures in Deep Earth Fluids

Theoretical Study on Proton Diffusivity in Y-Doped BaZrO3 with Realistic Dopant Configurations

Influence of inversion on Mg mobility and electrochemistry in spinels

Ab Initio-Based Metric for Predicting the Protectiveness of Surface Films in Aqueous Media

Sodium Triflate Water-in-Salt Electrolyte in Advanced Battery Applications: A First-principles Based Molecular Dynamics Study

Degradation of a water-in-salt electrolyte at graphite and Na metal electrodes from first principles

Revealing Large Room-Temperature Nernst Coefficients in 2D Materials by First-Principles Modeling

The Discovery of an Aromatic Silicon Aluminium Compound Through A Novel Four-Pronged Computational Approach

10 results in Keywords: first principles