S<scp>pai</scp>NN: equivariant message passing for excited-state nonadiabatic molecular dynamics-Reference-Cited by-同舟云学术

SpaiNN: equivariant message passing for excited-state nonadiabatic molecular dynamics

Published:2024 Issue: Volume: Page:
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Mausenberger Sascha¹²^ORCID,Müller Carolin³⁴^ORCID,Tkatchenko Alexandre⁴^ORCID,Marquetand Philipp¹,González Leticia¹^ORCID,Westermayr Julia⁵⁶

Affiliation:

1. Faculty of Chemistry, Institute of Theoretical Chemistry, University of Vienna, Währinger Str. 17, 1090 Vienna, Austria

2. Vienna Doctoral School in Chemistry (DosChem), University of Vienna, Währinger Straße 42, 1090 Vienna, Austria

3. Department Chemistry and Pharmacy, Computer-Chemistry-Center, Friedrich-Alexander-Universität Erlangen-Nürnberg, Nägelsbachstraße 25, 91052 Erlangen, Germany

4. Department of Physics and Materials Science, University of Luxembourg, 162 A, Avenue de la Faïencerie, L-1511 Luxembourg, Luxembourg

5. Wilhelm Ostwald Institute for Physical and Theoretical Chemistry, Leipzig University, Linnéstraße 2, 04103 Leipzig, Germany

6. Center for Scalable Data Analytics and Artificial Intelligence (ScaDS.AI), Dresden/Leipzig, Germany

Abstract

SpaiNN employs SchNetPack to train electronic properties across various potential energy curves, including energies, gradients, and couplings, while integrating with SHARC for excited state molecular dynamics simulations.

Funder

Alexander von Humboldt-Stiftung

Universität Wien

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2024/SC/D4SC04164J

Reference59 articles.

1. Photosynthetic Light Harvesting by Carotenoids: Detection of an Intermediate Excited State

2. Quantum design of photosynthesis for bio-inspired solar-energy conversion

3. Vibronic structure of photosynthetic pigments probed by polarized two-dimensional electronic spectroscopy andab initiocalculations

4. Evidence for a vibrational phase-dependent isotope effect on the photochemistry of vision

5. Isomerization Through Conical Intersections