Advances in Chemical Physics最新文献

筛选
英文 中文
Matrix-formulated direct multiconfiguration self-consistent field and multiconfiguration reference configuration-interaction methods 矩阵形式的直接多组态自洽域和多组态参考组态交互方法
Advances in Chemical Physics Pub Date : 2007-03-14 DOI: 10.1002/9780470142943.CH1
H. Werner
{"title":"Matrix-formulated direct multiconfiguration self-consistent field and multiconfiguration reference configuration-interaction methods","authors":"H. Werner","doi":"10.1002/9780470142943.CH1","DOIUrl":"https://doi.org/10.1002/9780470142943.CH1","url":null,"abstract":"","PeriodicalId":50874,"journal":{"name":"Advances in Chemical Physics","volume":"68 1","pages":"1-62"},"PeriodicalIF":0.0,"publicationDate":"2007-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/9780470142943.CH1","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"51163282","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: 162
On the mechanism of instabilities in nonlinear systems 非线性系统的不稳定性机理
Advances in Chemical Physics Pub Date : 2007-03-14 DOI: 10.1002/9780470143841.CH1
G. Nicolis, I. Prigogine, P. Glansdorff
{"title":"On the mechanism of instabilities in nonlinear systems","authors":"G. Nicolis, I. Prigogine, P. Glansdorff","doi":"10.1002/9780470143841.CH1","DOIUrl":"https://doi.org/10.1002/9780470143841.CH1","url":null,"abstract":"","PeriodicalId":50874,"journal":{"name":"Advances in Chemical Physics","volume":"32 1","pages":"1-11"},"PeriodicalIF":0.0,"publicationDate":"2007-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"51164601","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
Independent and Collective Behavior Within Atoms and Molecules 原子和分子内的独立和集体行为
Advances in Chemical Physics Pub Date : 2007-03-14 DOI: 10.1002/9780470141199.CH2
R. Berry, J. Krause
{"title":"Independent and Collective Behavior Within Atoms and Molecules","authors":"R. Berry, J. Krause","doi":"10.1002/9780470141199.CH2","DOIUrl":"https://doi.org/10.1002/9780470141199.CH2","url":null,"abstract":"","PeriodicalId":50874,"journal":{"name":"Advances in Chemical Physics","volume":"70 1","pages":"35-51"},"PeriodicalIF":0.0,"publicationDate":"2007-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/9780470141199.CH2","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"51148371","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
Monte Carlo Calculations on Phase Transitions in Adsorbed Layers 吸附层相变的蒙特卡罗计算
Advances in Chemical Physics Pub Date : 2007-03-14 DOI: 10.1002/9780470141250.CH3
K. Binder, D. Landau
{"title":"Monte Carlo Calculations on Phase Transitions in Adsorbed Layers","authors":"K. Binder, D. Landau","doi":"10.1002/9780470141250.CH3","DOIUrl":"https://doi.org/10.1002/9780470141250.CH3","url":null,"abstract":"","PeriodicalId":50874,"journal":{"name":"Advances in Chemical Physics","volume":"76 1","pages":"91-152"},"PeriodicalIF":0.0,"publicationDate":"2007-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/9780470141250.CH3","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"51149553","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: 10
Recent Developments in the Study of Monolayers at the Air‐Water Interface 空气-水界面单分子膜研究的最新进展
Advances in Chemical Physics Pub Date : 2007-03-14 DOI: 10.1002/9780470141267.CH7
C. Knobler
{"title":"Recent Developments in the Study of Monolayers at the Air‐Water Interface","authors":"C. Knobler","doi":"10.1002/9780470141267.CH7","DOIUrl":"https://doi.org/10.1002/9780470141267.CH7","url":null,"abstract":"","PeriodicalId":50874,"journal":{"name":"Advances in Chemical Physics","volume":"77 1","pages":"397-449"},"PeriodicalIF":0.0,"publicationDate":"2007-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/9780470141267.CH7","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"51149785","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: 44
On the Theory of the Origin of Spatially Nonuniform Stationary States (Dissipative Structures) in Heterogeneous Catalytic Systems 非均相催化体系空间非均匀稳态(耗散结构)起源理论研究
Advances in Chemical Physics Pub Date : 2007-03-14 DOI: 10.1002/9780470141267.CH9
Y. Volodin, V. Zvyagin, A. Ivanova, V. Barelko
{"title":"On the Theory of the Origin of Spatially Nonuniform Stationary States (Dissipative Structures) in Heterogeneous Catalytic Systems","authors":"Y. Volodin, V. Zvyagin, A. Ivanova, V. Barelko","doi":"10.1002/9780470141267.CH9","DOIUrl":"https://doi.org/10.1002/9780470141267.CH9","url":null,"abstract":"","PeriodicalId":50874,"journal":{"name":"Advances in Chemical Physics","volume":"77 1","pages":"551-606"},"PeriodicalIF":0.0,"publicationDate":"2007-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/9780470141267.CH9","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"51149819","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
Accurate quantum chemical calculations 精确的量子化学计算
Advances in Chemical Physics Pub Date : 2007-03-14 DOI: 10.1002/9780470141267.CH3
C. W. Bauschlicher, S. Langhoff, P. Taylor
{"title":"Accurate quantum chemical calculations","authors":"C. W. Bauschlicher, S. Langhoff, P. Taylor","doi":"10.1002/9780470141267.CH3","DOIUrl":"https://doi.org/10.1002/9780470141267.CH3","url":null,"abstract":"An important goal of quantum chemical calculations is to provide an understanding of chemical bonding and molecular electronic structure. A second goal, the prediction of energy differences to chemical accuracy, has been much harder to attain. First, the computational resources required to achieve such accuracy are very large, and second, it is not straightforward to demonstrate that an apparently accurate result, in terms of agreement with experiment, does not result from a cancellation of errors. Recent advances in electronic structure methodology, coupled with the power of vector supercomputers, have made it possible to solve a number of electronic structure problems exactly using the full configuration interaction (FCI) method within a subspace of the complete Hilbert space. These exact results can be used to benchmark approximate techniques that are applicable to a wider range of chemical and physical problems. The methodology of many-electron quantum chemistry is reviewed. Methods are considered in detail for performing FCI calculations. The application of FCI methods to several three-electron problems in molecular physics are discussed. A number of benchmark applications of FCI wave functions are described. Atomic basis sets and the development of improved methods for handling very large basis sets are discussed: these are then applied to a number of chemical and spectroscopic problems; to transition metals; and to problems involving potential energy surfaces. Although the experiences described give considerable grounds for optimism about the general ability to perform accurate calculations, there are several problems that have proved less tractable, at least with current computer resources, and these and possible solutions are discussed.","PeriodicalId":50874,"journal":{"name":"Advances in Chemical Physics","volume":"77 1","pages":"103-161"},"PeriodicalIF":0.0,"publicationDate":"2007-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/9780470141267.CH3","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"51150141","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: 129
The Collisional Time‐Correlation Function Approach to Molecular Energy Transfer 分子能量传递的碰撞时间相关函数方法
Advances in Chemical Physics Pub Date : 2007-03-14 DOI: 10.1002/9780470141427.CH1
D. Micha, E. Vilallonga
{"title":"The Collisional Time‐Correlation Function Approach to Molecular Energy Transfer","authors":"D. Micha, E. Vilallonga","doi":"10.1002/9780470141427.CH1","DOIUrl":"https://doi.org/10.1002/9780470141427.CH1","url":null,"abstract":"","PeriodicalId":50874,"journal":{"name":"Advances in Chemical Physics","volume":"84 1","pages":"1-72"},"PeriodicalIF":0.0,"publicationDate":"2007-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/9780470141427.CH1","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"51152014","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
Electron Degradation in Molecular Substances 分子物质中的电子降解
Advances in Chemical Physics Pub Date : 2007-03-14 DOI: 10.1002/9780470141427.CH3
M. Kimura, M. Inokuti, M. Dillon
{"title":"Electron Degradation in Molecular Substances","authors":"M. Kimura, M. Inokuti, M. Dillon","doi":"10.1002/9780470141427.CH3","DOIUrl":"https://doi.org/10.1002/9780470141427.CH3","url":null,"abstract":"","PeriodicalId":50874,"journal":{"name":"Advances in Chemical Physics","volume":"84 1","pages":"193-291"},"PeriodicalIF":0.0,"publicationDate":"2007-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/9780470141427.CH3","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"51152098","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
Dynamical Questions in Quantum Optics 量子光学中的动力学问题
Advances in Chemical Physics Pub Date : 2007-03-14 DOI: 10.1002/9780470141434.CH9
A. Shumovsky
{"title":"Dynamical Questions in Quantum Optics","authors":"A. Shumovsky","doi":"10.1002/9780470141434.CH9","DOIUrl":"https://doi.org/10.1002/9780470141434.CH9","url":null,"abstract":"","PeriodicalId":50874,"journal":{"name":"Advances in Chemical Physics","volume":"28 1","pages":"375-403"},"PeriodicalIF":0.0,"publicationDate":"2007-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/9780470141434.CH9","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"51152620","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
0
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
相关产品
×
本文献相关产品
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信