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Annual reports in computational chemistry最新文献

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Excited-State Energy Decomposition Analysis. 激发态能量分解分析。
Annual reports in computational chemistry Pub Date : 2025-01-01 Epub Date: 2025-11-19 DOI: 10.1016/bs.arcc.2025.10.003
Jiali Gao, Chenyu Liu, Kai Chen
{"title":"Excited-State Energy Decomposition Analysis.","authors":"Jiali Gao, Chenyu Liu, Kai Chen","doi":"10.1016/bs.arcc.2025.10.003","DOIUrl":"10.1016/bs.arcc.2025.10.003","url":null,"abstract":"<p><p>Excited-state energy decomposition analysis (EDA) provides a useful framework to dissect the physical interactions that stabilize molecular complexes in electronically excited states. While ground-state EDA has been widely applied to understand noncovalent interactions and chemical bonding, excited states introduce qualitatively new contributions, including photoexcitation, exciton resonance, and charge-transfer excitations. Recent developments in multistate density functional theory (MSDFT) extends the interpretability of EDA into the excited-state domain, offering mechanistic insight into photophysical and photochemical phenomena. This report summarizes the theoretical foundation of multistate EDA (MS-EDA), defines its key energetic terms, and illustrates its application to several groups of excited-state complexes. It is hoped that MS-EDA can provide interpretable understanding of excited state energies in terms of exciton resonance, superexchange stabilization and orbital and configuraiton delocalization.</p>","PeriodicalId":88823,"journal":{"name":"Annual reports in computational chemistry","volume":"21 ","pages":"1-22"},"PeriodicalIF":0.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12674676/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145679435","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Perspective on understanding and developing catalysts for oxidative coupling of methane 甲烷氧化偶联催化剂的认识与开发展望
Annual reports in computational chemistry Pub Date : 2023-01-01 DOI: 10.1016/bs.arcc.2023.10.003
Liang Zhu, Evgeny I. Vovk, Yong Yang, Shenggang Li, David A. Dixon
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引用次数: 0
Relativistic quantum theory and algorithms: A toolbox for modeling many-fermion systems in different scenarios 相对论量子理论和算法：在不同场景下建模许多费米子系统的工具箱
Annual reports in computational chemistry Pub Date : 2021-10-02 DOI: 10.1016/bs.arcc.2021.08.003
S. Taioli, S. Simonucci
{"title":"Relativistic quantum theory and algorithms: A toolbox for modeling many-fermion systems in different scenarios","authors":"S. Taioli, S. Simonucci","doi":"10.1016/bs.arcc.2021.08.003","DOIUrl":"https://doi.org/10.1016/bs.arcc.2021.08.003","url":null,"abstract":"","PeriodicalId":88823,"journal":{"name":"Annual reports in computational chemistry","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48300676","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 2
Coupled cluster Green's function: Past, present, and future 耦合簇格林函数:过去、现在和未来
Annual reports in computational chemistry Pub Date : 2021-07-11 DOI: 10.1016/bs.arcc.2021.08.002
B. Peng, Nicholas P. Bauman, Sahil Gulania, K. Kowalski
{"title":"Coupled cluster Green's function: Past, present, and future","authors":"B. Peng, Nicholas P. Bauman, Sahil Gulania, K. Kowalski","doi":"10.1016/bs.arcc.2021.08.002","DOIUrl":"https://doi.org/10.1016/bs.arcc.2021.08.002","url":null,"abstract":"","PeriodicalId":88823,"journal":{"name":"Annual reports in computational chemistry","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48038992","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 5
On the analytical evaluation of the pressure for the extreme-pressure polarizable continuum model (XP-PCM), with application to atoms 极压极化连续体模型(XP-PCM)压力的分析评价，并应用于原子
Annual reports in computational chemistry Pub Date : 2021-01-01 DOI: 10.1016/bs.arcc.2021.08.001
R. Cammi, Bo Chen
{"title":"On the analytical evaluation of the pressure for the extreme-pressure polarizable continuum model (XP-PCM), with application to atoms","authors":"R. Cammi, Bo Chen","doi":"10.1016/bs.arcc.2021.08.001","DOIUrl":"https://doi.org/10.1016/bs.arcc.2021.08.001","url":null,"abstract":"","PeriodicalId":88823,"journal":{"name":"Annual reports in computational chemistry","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"54060637","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Building toward the future in chemical and materials simulation with accessible and intelligently designed web applications 通过可访问和智能设计的web应用程序，构建化学和材料模拟的未来
Annual reports in computational chemistry Pub Date : 2021-01-01 DOI: 10.1016/bs.arcc.2021.09.003
E. Bylaska, D. Song, E. Ilton, S. O'leary, Tifany L Torralba-Sanchez, Paul G Tratnyek
{"title":"Building toward the future in chemical and materials simulation with accessible and intelligently designed web applications","authors":"E. Bylaska, D. Song, E. Ilton, S. O'leary, Tifany L Torralba-Sanchez, Paul G Tratnyek","doi":"10.1016/bs.arcc.2021.09.003","DOIUrl":"https://doi.org/10.1016/bs.arcc.2021.09.003","url":null,"abstract":"","PeriodicalId":88823,"journal":{"name":"Annual reports in computational chemistry","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"54060173","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 3
Ab initio composite methodologies: Their significance for the chemistry community 从头算复合方法:它们对化学界的意义
Annual reports in computational chemistry Pub Date : 2021-01-01 DOI: 10.1016/bs.arcc.2021.09.002
Prajay Patel, Timothé R L Melin, S. North, A. Wilson
{"title":"Ab initio composite methodologies: Their significance for the chemistry community","authors":"Prajay Patel, Timothé R L Melin, S. North, A. Wilson","doi":"10.1016/bs.arcc.2021.09.002","DOIUrl":"https://doi.org/10.1016/bs.arcc.2021.09.002","url":null,"abstract":"","PeriodicalId":88823,"journal":{"name":"Annual reports in computational chemistry","volume":"14 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"54060652","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 1
Copyright 版权
Annual reports in computational chemistry Pub Date : 2021-01-01 DOI: 10.1016/s1574-1400(21)00011-6
{"title":"Copyright","authors":"","doi":"10.1016/s1574-1400(21)00011-6","DOIUrl":"https://doi.org/10.1016/s1574-1400(21)00011-6","url":null,"abstract":"","PeriodicalId":88823,"journal":{"name":"Annual reports in computational chemistry","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"56635808","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Preface 前言
Annual reports in computational chemistry Pub Date : 2020-09-23 DOI: 10.1016/S1574-1400(20)30013-X
D. Dixon, Robert Ramsay Chair
{"title":"Preface","authors":"D. Dixon, Robert Ramsay Chair","doi":"10.1016/S1574-1400(20)30013-X","DOIUrl":"https://doi.org/10.1016/S1574-1400(20)30013-X","url":null,"abstract":"","PeriodicalId":88823,"journal":{"name":"Annual reports in computational chemistry","volume":"16 1","pages":"ix - xi"},"PeriodicalIF":0.0,"publicationDate":"2020-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/S1574-1400(20)30013-X","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45718035","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Copyright 版权
Annual reports in computational chemistry Pub Date : 2020-01-01 DOI: 10.1016/s1574-1400(20)30010-4
{"title":"Copyright","authors":"","doi":"10.1016/s1574-1400(20)30010-4","DOIUrl":"https://doi.org/10.1016/s1574-1400(20)30010-4","url":null,"abstract":"","PeriodicalId":88823,"journal":{"name":"Annual reports in computational chemistry","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/s1574-1400(20)30010-4","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"56635799","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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