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6 results in Keywords: conical intersections

Theoretical and Computational Chemistry

Exploring the Influence of Approximations for Simulating Valence Excited X-ray Spectra

Thomas Penfold, Basile Curchod

Version 2 posted 01 November 2024

187

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Materials Chemistry

On the Effect of Donor Strength on the Photoluminescence Performance in Mono-substituted N-Donor Triarylmethyl Radicals

Mona Arnold, Lars Ross, Philipp Thielert, Francisca de Almeida Neno Bartley, Julia Zolg, Florian Bartsch, Ludwig Kibler, Sabine Richert, Christoph Bannwarth, Alexander Kühne

Version 3 posted 20 February 2024

721

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Physical Chemistry

Probing Competing Relaxation Pathways in Malonaldehyde with Transient X-Ray Absorption Spectroscopy

Nanna Holmgaard List, Adrian L. Dempwolff, Andreas Dreuw, Patrick Norman, Todd J. Martínez

Version 1 posted 19 February 2020

592

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Theoretical and Computational Chemistry

Conical intersections in solution with polarizable embedding: Integral-exact direct reaction field

Xiao Liu, Alexander Humeniuk, William Glover

Version 2 posted 27 September 2022

335

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Theoretical and Computational Chemistry

Spin-Flip TDDFT for Photochemistry

John Herbert, Aniket Mandal

Version 1 posted 16 March 2022

2,592

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3

Citations

Theoretical and Computational Chemistry

Multistate, polarizable QM/MM embedding scheme based on the direct reaction field method: Solvatochromic shifts, analytical gradients and optimization of conical intersections in solution

Alexander Humeniuk, William J. Glover

Version 3 posted 02 January 2024

438

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