封面专题：克服基于密度泛函理论的重杂原子自由基超精细耦合常数计算中的挑战（chemphysche10 /2025）

IF 2.2 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemphyschem Pub Date : 2025-05-20 DOI:10.1002/cphc.202581002

Maciej Witwicki

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引用次数: 0

摘要

盖特征显示了用于预测重杂原子自由基超精细耦合常数的相对论单分量和四分量DFT方法的探索。Witwicki的研究文章（DOI: 10.1002/cphc.202400978）概述了这项研究，为克服这些复杂物种带来的计算挑战提供了一个实用的蓝图，帮助计算化学家和实验家攀登困难的山脉，揭示重元素自由基的隐藏电子结构。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Cover Feature: Overcoming Challenges in Density Functional Theory-Based Calculations of Hyperfine Coupling Constants for Heavy Heteroatom Radicals (ChemPhysChem 10/2025)

查看原文本刊更多论文

Cover Feature: Overcoming Challenges in Density Functional Theory-Based Calculations of Hyperfine Coupling Constants for Heavy Heteroatom Radicals (ChemPhysChem 10/2025)

The Cover Feature shows the exploration of relativistic one- and four-component DFT methods for predicting hyperfine coupling constants in heavy heteroatom radicals. This study outlined in M. Witwicki’s Research Article (DOI: 10.1002/cphc.202400978) offers a practical blueprint for overcoming the computational challenges posed by these complex species, helping both computational chemists and experimentalists ascend the mountain range of difficulties and reveal the hidden electronic structure of heavy-element radicals.

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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.