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Physical Chemistry

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Theoretical and Computational Chemistry

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first-principles simulations

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3 results in Keywords: first-principles simulations

Theoretical and Computational Chemistry

Carbon Species Solvated in Molten Carbonate Electrolyser Cell from First-Principles Simulations

Antoine Carof, François-Xavier Coudert, Dario Corradini, Dominika Lesnicki, elsa desamele, Rodolphe Vuilleumier

Version 2 posted 14 September 2020

798

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Physical Chemistry

Quantum vs Thermal Effects in Formic Acid Adsorption on (101) TiO2 Anatase Surfaces

gloria tabacchi, Ettore Fois, Marco Fabbiani, Lorenzo Mino, Gianmario Martra

Version 2 posted 10 April 2019

618

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Theoretical and Computational Chemistry

Intercalation of Lithium into Graphite: Effects of Surface Chemical Composition from First-Principles Simulations

Tuan Anh Pham, Kyoung E. Kweon, Amit Samanta, Mitchell Ong, Vincenzo Lordi, John Pask

Version 1 posted 26 December 2018

1,208

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