Cover Feature: All-Atom Quantum Mechanical Methodologies for One- and Two-Photon Absorption of Realistic Systems (ChemPhysChem 11/2025)

IF 2.2 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemphyschem Pub Date : 2025-06-03 DOI:10.1002/cphc.202581102

Sarah Löffelsender, Marilù G. Maraldi, Marc de Wergifosse

引用次数: 0

Abstract

The Cover Feature shows how, by explicitly including the surroundings and dynamic structural effects, all-atom QM methodologies using simplified quantum chemistry methods allow one- and two-photon absorption spectra of realistic systems to be computed within reasonable computational times. Excellent comparisons with respect to experiment are provided for the flavin mononucleotide in aqueous solution as well as two proteins. More information can be found in the Research Article by M. de Wergifosse and co-workers (DOI: 10.1002/cphc.202401121).

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封面专题：现实系统单光子和双光子吸收的全原子量子力学方法（chemphyscheme 11/2025）

封面特征展示了如何通过明确地包括环境和动态结构效应，使用简化的量子化学方法的全原子QM方法允许在合理的计算时间内计算实际系统的单光子和双光子吸收光谱。对黄素单核苷酸水溶液和两种蛋白质进行了极好的实验比较。更多信息可以在de Wergifosse及其同事的研究文章中找到（DOI: 10.1002/cphc.202401121）。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Chemphyschem 化学-物理：原子、分子和化学物理

CiteScore

4.60

自引率

3.40%

发文量

425

审稿时长

1.1 months

期刊介绍： ChemPhysChem is one of the leading chemistry/physics interdisciplinary journals (ISI Impact Factor 2018: 3.077) for physical chemistry and chemical physics. It is published on behalf of Chemistry Europe, an association of 16 European chemical societies. ChemPhysChem is an international source for important primary and critical secondary information across the whole field of physical chemistry and chemical physics. It integrates this wide and flourishing field ranging from Solid State and Soft-Matter Research, Electro- and Photochemistry, Femtochemistry and Nanotechnology, Complex Systems, Single-Molecule Research, Clusters and Colloids, Catalysis and Surface Science, Biophysics and Physical Biochemistry, Atmospheric and Environmental Chemistry, and many more topics. ChemPhysChem is peer-reviewed.