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Earth, Space, and Environmental Chemistry

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Ab-initio

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3 results in Keywords: Ab-initio

Theoretical and Computational Chemistry

DFT Benchmark Study of the O--O Bond Dissociation Energy in Peroxides Validated with High-Level Ab-Initio Calculations

Danilo Carmona, Pablo Jaque, Esteban Vöhringer-Martinez

Version 2 posted 27 April 2020

1,007

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Earth, Space, and Environmental Chemistry

First-principles surface characterization and water adsorption of Fe3P schreibersite

Riccardo Dettori, Nir Goldman

Version 1 posted 16 November 2021

250

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Physical Chemistry

Revealing the complex structure of molten FLiBe (2LiF−BeF2) by experimental x-ray scattering, neutron scattering, and deep neural network-based molecular dynamics

Sean Fayfar, Rajni Chahal, Haley Williams, D. Nathanael Gardner, Guiqiu Zheng, David Sprouster, Joerg Neuefeind, Dan Olds, Andrea Hwang, Joanna Mcfarlane, Ryan C. Gallagher, Mark Asta, Stephen Lam, Raluca O. Scarlat, Boris Khaykovich

Version 1 posted 13 July 2023

404

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