A Data-Efficient Machine-Learning Approach for Modeling the Photodynamics of All-trans Hexatriene based on Multireference Configuration Interaction Calculations

Faraday Discussions 2026 Open access

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Authors: Luan G. F. dos Santos, Julio Cesar Chagas, Mikołaj Martyka, Pavlo O. Dral, Mario Barbatti, Francisco B. C. Machado, Richard Messerly, Hans Lischka
DOI: 10.1039/d6fd00061d
Cited by: 1
References: 126

Abstract

Accurate simulations of excited-state photodynamics of polyenes remain challenging due to the high computational cost of multireference electronic-structure methods required to describe the coexistence of ionic and covalent states. In...

Fields of Study & Subjects

Machine Learning in Materials Science Spectroscopy and Quantum Chemical Studies Photochromic and Fluorescence Chemistry

Publication details

Journal / source
Faraday Discussions
Publisher
Royal Society of Chemistry (RSC)
Publication date
1 January 2026
Language
EN