Search

Categories

Biological and Medicinal Chemistry

(1)

Organic Chemistry

(1)

Physical Chemistry

(2)

Theoretical and Computational Chemistry

(3)

Content Types

Working Paper

(4)

Published Date

Over 3 years

(4)

Keywords

Time-Dependent Density Functional Theory (TDDFT)

Authors

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

448

Downloads

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

1,458

Downloads

3

Citations

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

304

Downloads

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

380

Downloads