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Theoretical and Computational Chemistry

Working Paper

Combining First-Principles and Data Modeling for the Accurate Prediction of the Refractive Index of Organic Polymers

Mohammad Atif Faiz Afzal, Chong Cheng, Johannes Hachmann

Version 1 posted 28 September 2017

773

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Physical Chemistry

Working Paper

Exploring Diamond-Like Lattice Thermal Conductivity Crystals via Feature-Based Transfer Learning

Shenghong Ju, Ryo Yoshida, Chang Liu, Kenta Hongo, Terumasa Tadano, Junichiro Shiomi

Version 1 posted 20 September 2019

898

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Inorganic Chemistry

Working Paper

New n-type Zintl Phases for Thermoelectrics: Discovery, Structural Characterization and Band Engineering of the Compounds A2CdP2 (A = Sr, Ba, Eu)

Adam Balvanz, Jiaxing Qu, Sviatoslav Baranets, Elif Ertekin, Prashun Gorai, Svilen Bobev

Version 1 posted 19 October 2020

725

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Materials Chemistry

Working Paper

Nature of the Superionic Phase Transition of Lithium Nitride from Machine Learning Force Fields

Gabriel Krenzer, Johan Klarbring, Kasper Tolborg, Hugo Rossignol, Andrew R. McCluskey, Benjamin J. Morgan, Aron Walsh

Version 1 posted 14 June 2023

469

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Materials Science

Working Paper

Data-driven discovery of intrinsic direct-gap 2D photocatalysts for overall water splitting

Yatong Wang, Geert Brocks, Süleyman Er

Version 1 posted 17 October 2023

308

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Inorganic Chemistry

Working Paper

First-Principles Plane-Wave-Based Exploration of Cathode and Anode Materials for Li and Na-ion Batteries involving Complex Nitrogen-based Anions

Christina Ertural, Ralf P. Stoffel, Peter Christian Müller, Christian Alexander Vogt, Richard Dronskowski

Version 1 posted 29 September 2021

476

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Energy

Working Paper

Computational Design of Thermoelectric Alloys Through Optimization of Transport and Dopability

Jiaxing Qu, Adam Balvanz, Sviatoslav Baranets, Svilen Bobev, Prashun Gorai

Version 1 posted 22 September 2021

545

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Energy

Working Paper

Defect Chemistry and Doping of BiCuSeO

Michael Toriyama, Jiaxing Qu, G. Jeffrey Snyder, Prashun Gorai

Version 1 posted 22 June 2021

532

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Inorganic Chemistry

Working Paper

Ca4Sb2O and Ca4Bi2O: Two Promising Mixed-Anion Thermoelectrics

Warda Rahim, Jonathan Skelton, David Scanlon

Version 1 posted 06 May 2021

695

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Materials Chemistry

Working Paper

Influence of near-surface oxide layers on TiFe hydrogenation: mechanistic insights and implications for hydrogen storage applications

Archa Santhosh, ShinYoung Kang, Nathan Keilbart, Brandon C. Wood, Thomas Klassen, Paul Jerabek, Martin Dornheim

Version 1 posted 18 May 2023

519

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10 results in First-Principles in Keywords: First-Principles

Combining First-Principles and Data Modeling for the Accurate Prediction of the Refractive Index of Organic Polymers

Exploring Diamond-Like Lattice Thermal Conductivity Crystals via Feature-Based Transfer Learning

New n-type Zintl Phases for Thermoelectrics: Discovery, Structural Characterization and Band Engineering of the Compounds A2CdP2 (A = Sr, Ba, Eu)

Nature of the Superionic Phase Transition of Lithium Nitride from Machine Learning Force Fields

Data-driven discovery of intrinsic direct-gap 2D photocatalysts for overall water splitting

First-Principles Plane-Wave-Based Exploration of Cathode and Anode Materials for Li and Na-ion Batteries involving Complex Nitrogen-based Anions

Computational Design of Thermoelectric Alloys Through Optimization of Transport and Dopability

Defect Chemistry and Doping of BiCuSeO

Ca4Sb2O and Ca4Bi2O: Two Promising Mixed-Anion Thermoelectrics

Influence of near-surface oxide layers on TiFe hydrogenation: mechanistic insights and implications for hydrogen storage applications

10 results in Keywords: First-Principles