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Annual reports in computational chemistry最新文献

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Annual reports in computational chemistry Pub Date : 2019-01-01 DOI: 10.1016/s1574-1400(19)30015-5
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引用次数: 0
A comparison of methods for theoretical photochemistry: Applications, successes and challenges 理论光化学方法的比较:应用、成功与挑战
Annual reports in computational chemistry Pub Date : 2019-01-01 DOI: 10.1016/bs.arcc.2019.08.008
N. Hill, M. Coote
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引用次数: 3
Copyright 版权
Annual reports in computational chemistry Pub Date : 2019-01-01 DOI: 10.1016/s1574-1400(19)30013-1
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引用次数: 0
Tensor representations and symmetry in many-electron wave functions 多电子波函数中的张量表示和对称性
Annual reports in computational chemistry Pub Date : 2019-01-01 DOI: 10.1016/bs.arcc.2019.08.005
T. Crawford, Roberto Di Remigio
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引用次数: 1
Computational vibrational spectroscopy for the detection of molecules in space 用于探测空间分子的计算振动光谱学
Annual reports in computational chemistry Pub Date : 2019-01-01 DOI: 10.1016/bs.arcc.2019.08.006
R. Fortenberry, Timothy J. Lee
{"title":"Computational vibrational spectroscopy for the detection of molecules in space","authors":"R. Fortenberry, Timothy J. Lee","doi":"10.1016/bs.arcc.2019.08.006","DOIUrl":"https://doi.org/10.1016/bs.arcc.2019.08.006","url":null,"abstract":"","PeriodicalId":88823,"journal":{"name":"Annual reports in computational chemistry","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/bs.arcc.2019.08.006","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"54060620","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: 33
Converging finite-temperature many-body perturbation theory in the grand canonical ensemble that conserves the average number of electrons 守恒平均电子数的大正则系综中的收敛有限温度多体微扰理论
Annual reports in computational chemistry Pub Date : 2018-12-17 DOI: 10.1016/bs.arcc.2019.08.003
S. Hirata, P. Jha
{"title":"Converging finite-temperature many-body perturbation theory in the grand canonical ensemble that conserves the average number of electrons","authors":"S. Hirata, P. Jha","doi":"10.1016/bs.arcc.2019.08.003","DOIUrl":"https://doi.org/10.1016/bs.arcc.2019.08.003","url":null,"abstract":"","PeriodicalId":88823,"journal":{"name":"Annual reports in computational chemistry","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2018-12-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/bs.arcc.2019.08.003","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42931549","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: 13
Numerical evidence invalidating finite-temperature many-body perturbation theory 有限温度多体微扰理论失效的数值证据
Annual reports in computational chemistry Pub Date : 2018-09-27 DOI: 10.1016/bs.arcc.2019.08.002
P. Jha, S. Hirata
{"title":"Numerical evidence invalidating finite-temperature many-body perturbation theory","authors":"P. Jha, S. Hirata","doi":"10.1016/bs.arcc.2019.08.002","DOIUrl":"https://doi.org/10.1016/bs.arcc.2019.08.002","url":null,"abstract":"","PeriodicalId":88823,"journal":{"name":"Annual reports in computational chemistry","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2018-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/bs.arcc.2019.08.002","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46048863","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: 11
Gaussian Accelerated Molecular Dynamics: Theory, Implementation, and Applications. 高斯加速分子动力学:理论、实现和应用。
Annual reports in computational chemistry Pub Date : 2017-01-01 Epub Date: 2017-08-10 DOI: 10.1016/bs.arcc.2017.06.005
Yinglong Miao, J Andrew McCammon
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引用次数: 71
Interpreting Bonding and Spectra With Correlated, One-Electron Concepts From Electron Propagator Theory 用电子传播子理论中的相关单电子概念解释成键和谱
Annual reports in computational chemistry Pub Date : 2017-01-01 DOI: 10.1016/BS.ARCC.2017.06.002
J. V. Ortiz
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引用次数: 11
Dissociation in Binary Acid/Base Clusters: An Examination of Inconsistencies Introduced Into the Many-Body Expansion by Naïve Fragmentation Schemes 二元酸/碱簇的解离:通过Naïve裂解方案引入多体展开的不一致性的检验
Annual reports in computational chemistry Pub Date : 2017-01-01 DOI: 10.1016/BS.ARCC.2017.06.003
Gregory S. Tschumper, Thomas L. Ellington, Sarah N. Johnson
{"title":"Dissociation in Binary Acid/Base Clusters: An Examination of Inconsistencies Introduced Into the Many-Body Expansion by Naïve Fragmentation Schemes","authors":"Gregory S. Tschumper, Thomas L. Ellington, Sarah N. Johnson","doi":"10.1016/BS.ARCC.2017.06.003","DOIUrl":"https://doi.org/10.1016/BS.ARCC.2017.06.003","url":null,"abstract":"","PeriodicalId":88823,"journal":{"name":"Annual reports in computational chemistry","volume":"13 1","pages":"93-115"},"PeriodicalIF":0.0,"publicationDate":"2017-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/BS.ARCC.2017.06.003","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"54060138","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: 4
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