量子化学的进展对这个快速发展的领域的当前主题进行了调查，该领域已经出现在数学、物理、化学和生物学等历史悠久的领域的横截面上。它包含由领先的国际研究人员撰写的详细评论。本系列为跟踪这一跨学科领域的进展提供了一站式资源。

The journal "Advances in Quantum Chemistry" explores the latest developments in the field of quantum chemistry. This rapidly evolving discipline intersects with established fields such as mathematics, physics, chemistry, and biology, covering current research topics. The journal features detailed reviews written by leading international researchers, providing a comprehensive resource for tracking progress in this interdisciplinary field.

《Advances in Quantum Chemistry》期刊探讨了量子化学领域的最新进展。该领域与数学、物理、化学和生物学等多个历史悠久的学科交叉，涵盖了当前的研究主题。期刊包含了由国际领先研究人员撰写的详细评论，为研究者提供了一个跟踪这一跨学科领域进展的全面资源。

Advances in Quantum Chemistry

Wataru Takahara

Hiroshi Maeda

Fumiyoshi Minami

DV-X@a for Advanced NANO materials and other Interesting Topics in Materials Science

Superconducting transition temperature of Laves phase V2Zr compounds with alloyed magnetic elements

Laves相V2Zr化合物中合金化磁性元素的超导转变温度

Julien Toulouse

Roland Assaraf

Cyrus J. Umrigar

Introduction to the Variational and Diffusion Monte Carlo Methods

变分与扩散蒙特卡罗方法导论

Abstract Atmospheric oxygenation and evolution of aerobic life on our earth are a result of water oxidation by oxygenic photosynthesis in photosystem II (PSII) of plants, algae, and cyanobacteria. The water oxidation in the oxygen-evolving complex (OEC) of PSII is expected to proceed through five oxidation states, known as the Si (i = 0, 1, 2, 3, and 4) states in the Kok cycle, with the S1 being the most stable state in the dark. The OEC in PSII involves the active catalytic site made of four Mn ions and one Ca ion, namely the CaMn4O5 cluster. Past decades, molecular structures of the CaMn4O5 cluster in OEC of PSII have been investigated by the extended X-ray absorption fine structure (EXAFS). The magnetostructural correlations were extensively investigated by EPR spectroscopy. Recently, Kamiya and Shen groups made a great breakthrough for determination of the S1 structure of OEC of PSII by the X-ray diffraction (XRD) and X-ray free electron laser (XFEL) experiments, providing structural foundations that are crucial for theoretical investigations of structure and reactivity of the CaMn4O5 cluster. Large-scale QM/MM calculations starting from the XRD structures elucidated geometrical, electronic, and spin structures of the CaMn4O5 cluster, indicating an important role of the Jahn–Teller (JT) effect of Mn(III) ions. This review fully examines our theoretical formulae for estimation of the Jahn–Teller deformations of the CaMn4O5 cluster in OEC of PSII. Scope and applicability of the JT deformation formulae are elucidated in relation to several different structures of the CaMn4O5 cluster proposed by XRD, XFEL, EXAFS, and other experiments. Subtle differences among XRD, XFEL, and EXAFS structures in the S1 state are examined in relation to environmental effects for the CaMn4O5 cluster in OEC of PSII. The X-ray damage of the serial femtosecond crystallography (SFX) by XFEL is also examined in relation to the damage-free low-dose (LD) XRD structure. The JT deformation formulae are also applied to theoretical analysis of the S3 structures by SFX. Implications of the computational results are discussed for further refinements of geometrical parameters of the CaMn4O5 cluster in OEC of PSII and possible mechanisms of water oxidation in OEC of PSII.

Mitsuo Shoji

Hiroshi Isobe

Shusuke Yamanaka

Yasufumi Umena

Keisuke Kawakami

Nobuo Kamiya

Kizashi Yamaguchi

Quantum Systems in Physics, Chemistry and Biology - Theory, Interpretation, and Results

Theoretical Elucidation of Geometrical Structures of the CaMn4O5 Cluster in Oxygen Evolving Complex of Photosystem II Scope and Applicability of Estimation Formulae of Structural Deformations via the Mixed-Valence and Jahn–Teller Effects

光系统II中CaMn4O5簇的几何结构理论阐明：混合价态和Jahn-Teller效应下结构变形估计公式的适用范围与应用

Abbreviation	Adv. Quantum Chem.
Journal Impact	0.95

ISSN	0065-3276, 2162-8815
h-index	46

Publication Information	Publisher: Academic Press Inc.，Publishing cycle: Annual，Journal Type: book-series，Open Access Journals: No
Basic data	Year of publication: 1994，Proportion of original research papers: 0.00%，Self Citation Rate:N.A.， Gold OA Rate: 0.00%
Average review cycle	网友分享经验：>12周，或约稿
Average recruitment ratio	网友分享经验：较易

Advances in Quantum Chemistry

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Superconducting transition temperature of Laves phase V2Zr compounds with alloyed magnetic elements

Introduction to the Variational and Diffusion Monte Carlo Methods

Theoretical Elucidation of Geometrical Structures of the CaMn4O5 Cluster in Oxygen Evolving Complex of Photosystem II Scope and Applicability of Estimation Formulae of Structural Deformations via the Mixed-Valence and Jahn–Teller Effects

Theoretical Elucidation of Geometrical Structures of the CaMn4O5 Cluster in Oxygen Evolving Complex of Photosystem II Scope and Applicability of Estimation Formulae of Structural Deformations via the Mixed-Valence and Jahn–Teller Effects

Introduction to the Variational and Diffusion Monte Carlo Methods

Superconducting transition temperature of Laves phase V2Zr compounds with alloyed magnetic elements