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time-dependent density functional theory (TDDFT)

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4 results in Keywords: time-dependent density functional theory (TDDFT)

Physical Chemistry

Role of Hemibonding in the Structure and Ultraviolet Spectroscopy of the Aqueous Hydroxyl Radical

Bhaskar Rana, John Herbert

Version 1 posted 06 October 2020

420

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Theoretical and Computational Chemistry

Electronic Couplings in the Reduced State Lie at the Origin of Color Changes of Ommochromes

Florent Figon, Jérôme Casas, Ilaria Ciofini, Carlo Adamo

Version 1 posted 14 May 2020

366

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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

The Photoswitch Dataset: A Molecular Machine Learning Benchmark for the Advancement of Synthetic Chemistry

Aditya Raymond Thawani, Ryan-Rhys Griffiths, Arian Jamasb, Anthony Bourached, Penelope Jones, William McCorkindale, Alexander Aldrick, Alpha Lee

Version 1 posted 06 July 2020

1,359

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3

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