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diabatization

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5 results in Keywords: diabatization

Physical Chemistry

Natural Charge-Transfer Analysis: Eliminating Spurious Charge-Transfer States in Time-Dependent Density Functional Theory via Diabatization, with Application to Projection-Based Embedding

Kevin Carter-Fenk, Christopher J. Mundy, John Herbert

Version 1 posted 28 April 2021

288

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Theoretical and Computational Chemistry

Electronic Couplings for Singlet Fission Processes Based on The Fragment Particle-Hole Densities

Yu-Chen Wang, Shishi Feng, Yi Kong, Xunkun Huang, WanZhen Liang, Yi Zhao

Version 2 posted 25 April 2023

185

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Theoretical and Computational Chemistry

Predicting Solvatochromism of Chromophores in Proteins through QM/MM and Machine Learning

Amanda Arcidiacono, Edoardo Cignoni, Patrizia Mazzeo, Lorenzo Cupellini, Benedetta Mennucci

Version 1 posted 29 January 2024

192

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Physical Chemistry

Fast and accurate excited states predictions: Machine learning and diabatization

Štěpán Sršeň, O. Anatole von Lilienfeld, Petr Slavicek

Version 1 posted 26 May 2023

419

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Theoretical and Computational Chemistry

A Machine Learning Approach to Calculate Electronic Couplings between Quasi-Diabatic Molecular Orbitals: The Case of DNA

Xin Bai, Xin Guo, Linjun Wang

Version 1 posted 13 September 2021

223

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