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4 results in Keywords: First Principles Calculations

Theoretical and Computational Chemistry

Intercalation of First Row Transition Metals inside Covalent-Organic Frameworks (COF): a Strategy to Fine Tune the Electronic Properties of Porous Crystalline Materials

Srimanta Pakhira, Jose Mendoza-Cortes

Version 2 posted 15 October 2018

847

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Chiral-Induced Spin Selectivity: A Symmetry Analysis of Electronic Transmission

Martin Sebastian Zöllner, Solmar Varela, Ernesto Medina, Vladimiro Mujica, Carmen Herrmann

Version 2 posted 29 October 2019

1,797

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1

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Inorganic Chemistry

First-Principles Calculations of Point Defect Formation and Anion Diffusion Mechanisms in the Oxyhydride Ba2ScHO3

Akihide Kuwabara, Fumitake Takeiri, Haq Nawaz, Genki Kobayashi

Version 2 posted 16 December 2020

836

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Materials Chemistry

Simple local environment descriptors for accurate prediction of hydrogen absorption and migration in metal alloys

Vladislav Korostelev, James Wagner, Konstantin Klyukin

Version 1 posted 16 August 2023

398

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