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5 results in Keywords: first-principles calculation

Theoretical and Computational Chemistry

Predicting Aqueous Stability of Solid with Computed Pourbaix Diagram using SCAN Functional

Zhenbin Wang, Xingyu Guo, Joseph H. Montoya, Jens Kehlet Nørskov

Version 1 posted 24 August 2020

368

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Materials Chemistry

Semi-automatic scheme for early-stage material search: developing solvent-solubility prediction of tetraphenylporphyrin derivatives securing chemical-space coverage

Raku Shirasawa, Ichiro Takemura, Shinnosuke Hattori, Yuuya Nagata

Version 1 posted 27 May 2022

314

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Theoretical and Computational Chemistry

Ionic Conduction Through Reaction Products at the Electrolyte/electrode Interface in All-Solid-State Li⁺ Batteries

Chuhong Wang, Koutarou Aoyagi, Muratahan Aykol, Tim Mueller

Version 1 posted 25 September 2020

1,084

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Physical Chemistry

Towards a First-Principles Evaluation of Transport Mechanisms in Molecular Wires

Susanne kröncke, Carmen Herrmann

Version 1 posted 30 June 2020

558

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Materials Science

Giant Band Degeneracy via Orbital Engineering Enhances Thermoelectric Performance from Sb2Si2Te6 to Sc2Si2Te6

Wenzhen Dou, Kieran Spooner, Seán Kavanagh, Miao Zhou, David O. Scanlon

Version 1 posted 09 January 2024

279

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