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Advances in Quantum Chemistry最新文献

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Time Propagation of Partial Differential Equations Using the Short Iterative Lanczos Method and Finite-Element Discrete Variable Representation 基于短迭代Lanczos法和有限元离散变量表示法的偏微分方程时间传播
4区 化学
Advances in Quantum Chemistry Pub Date : 2016-01-01 DOI: 10.1016/BS.AIQ.2015.12.002
B. Schneider, X. Guan, K. Bartschat
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引用次数: 5
Application of the Space-Pseudo-Time Method to Density Functional Theory 空间-伪-时间方法在密度泛函理论中的应用
4区 化学
Advances in Quantum Chemistry Pub Date : 2016-01-01 DOI: 10.1016/BS.AIQ.2015.06.004
D. Gebremedhin, C. Weatherford
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引用次数: 1
General Coalescence Conditions for the Exact Wave Functions: Higher-Order Relations for Coulombic and Non-Coulombic Systems 精确波函数的一般聚并条件:库仑与非库仑系统的高阶关系
4区 化学
Advances in Quantum Chemistry Pub Date : 2016-01-01 DOI: 10.1016/BS.AIQ.2015.09.001
Y. Kurokawa, H. Nakashima, H. Nakatsuji
{"title":"General Coalescence Conditions for the Exact Wave Functions: Higher-Order Relations for Coulombic and Non-Coulombic Systems","authors":"Y. Kurokawa, H. Nakashima, H. Nakatsuji","doi":"10.1016/BS.AIQ.2015.09.001","DOIUrl":"https://doi.org/10.1016/BS.AIQ.2015.09.001","url":null,"abstract":"","PeriodicalId":7375,"journal":{"name":"Advances in Quantum Chemistry","volume":"73 1","pages":"59-79"},"PeriodicalIF":0.0,"publicationDate":"2016-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/BS.AIQ.2015.09.001","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"54039837","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 4
On the Ground State Structures and Energy Properties of ConPdn (n = 1–10) Clusters ConPdn (n = 1-10)团簇的基态结构和能量性质
4区 化学
Advances in Quantum Chemistry Pub Date : 2016-01-01 DOI: 10.1016/BS.AIQ.2015.05.005
H. Cruz-Martínez, J. Vásquez-Pérez, O. S. Feria, P. Calaminici
{"title":"On the Ground State Structures and Energy Properties of ConPdn (n = 1–10) Clusters","authors":"H. Cruz-Martínez, J. Vásquez-Pérez, O. S. Feria, P. Calaminici","doi":"10.1016/BS.AIQ.2015.05.005","DOIUrl":"https://doi.org/10.1016/BS.AIQ.2015.05.005","url":null,"abstract":"","PeriodicalId":7375,"journal":{"name":"Advances in Quantum Chemistry","volume":"72 1","pages":"177-199"},"PeriodicalIF":0.0,"publicationDate":"2016-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/BS.AIQ.2015.05.005","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"54039670","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 7
The Dirac Equation as Guide to Nonrelativistic Hamiltonian Terms 狄拉克方程作为非相对论性哈密顿项的指南
4区 化学
Advances in Quantum Chemistry Pub Date : 2016-01-01 DOI: 10.1016/BS.AIQ.2015.06.006
Y. Öhrn
{"title":"The Dirac Equation as Guide to Nonrelativistic Hamiltonian Terms","authors":"Y. Öhrn","doi":"10.1016/BS.AIQ.2015.06.006","DOIUrl":"https://doi.org/10.1016/BS.AIQ.2015.06.006","url":null,"abstract":"","PeriodicalId":7375,"journal":{"name":"Advances in Quantum Chemistry","volume":"72 1","pages":"217-227"},"PeriodicalIF":0.0,"publicationDate":"2016-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/BS.AIQ.2015.06.006","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"54039763","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Potential Energy Curves of NaK Molecule from All-Electron Multireference-Coupled Cluster Calculations 基于全电子多参比耦合簇计算的NaK分子势能曲线
4区 化学
Advances in Quantum Chemistry Pub Date : 2016-01-01 DOI: 10.1016/BS.AIQ.2015.04.003
M. Musiał, Patrycja Skupin, Anna Motyl
{"title":"Potential Energy Curves of NaK Molecule from All-Electron Multireference-Coupled Cluster Calculations","authors":"M. Musiał, Patrycja Skupin, Anna Motyl","doi":"10.1016/BS.AIQ.2015.04.003","DOIUrl":"https://doi.org/10.1016/BS.AIQ.2015.04.003","url":null,"abstract":"","PeriodicalId":7375,"journal":{"name":"Advances in Quantum Chemistry","volume":"73 1","pages":"249-262"},"PeriodicalIF":0.0,"publicationDate":"2016-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/BS.AIQ.2015.04.003","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"54039060","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 5
Chapter Four – Analytic Formulas for Two-Center Two-Electron Integrals with Exponential Functions 第四章:指数函数下双中心双电子积分的解析公式
4区 化学
Advances in Quantum Chemistry Pub Date : 2016-01-01 DOI: 10.1016/BS.AIQ.2015.04.002
M. Zientkiewicz, K. Pachucki
{"title":"Chapter Four – Analytic Formulas for Two-Center Two-Electron Integrals with Exponential Functions","authors":"M. Zientkiewicz, K. Pachucki","doi":"10.1016/BS.AIQ.2015.04.002","DOIUrl":"https://doi.org/10.1016/BS.AIQ.2015.04.002","url":null,"abstract":"","PeriodicalId":7375,"journal":{"name":"Advances in Quantum Chemistry","volume":"73 1","pages":"103-118"},"PeriodicalIF":0.0,"publicationDate":"2016-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/BS.AIQ.2015.04.002","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"54039428","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 2
A Sturmian Approach to Photoionization of Molecules 分子光离的斯图尔曼方法
4区 化学
Advances in Quantum Chemistry Pub Date : 2016-01-01 DOI: 10.1016/BS.AIQ.2015.06.002
C. M. Granados–Castro, C. M. Granados–Castro, L. U. Ancarani, G. Gasaneo, G. Gasaneo, D. Mitnik, D. Mitnik
{"title":"A Sturmian Approach to Photoionization of Molecules","authors":"C. M. Granados–Castro, C. M. Granados–Castro, L. U. Ancarani, G. Gasaneo, G. Gasaneo, D. Mitnik, D. Mitnik","doi":"10.1016/BS.AIQ.2015.06.002","DOIUrl":"https://doi.org/10.1016/BS.AIQ.2015.06.002","url":null,"abstract":"","PeriodicalId":7375,"journal":{"name":"Advances in Quantum Chemistry","volume":"73 1","pages":"3-57"},"PeriodicalIF":0.0,"publicationDate":"2016-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/BS.AIQ.2015.06.002","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"54039745","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 16
Implementation of a Parallel Linear-Response Coupled-Cluster-Theory Module in ACES III: First Application to the Static Polarizabilities of the C20 Isomers and of the Biphospholylidene Dioxide and Disulfide Oligomers 并行线性响应耦合簇理论模块在ACES III中的实现:首次应用于C20异构体和二硫化物低聚物的静态极化
4区 化学
Advances in Quantum Chemistry Pub Date : 2016-01-01 DOI: 10.1016/BS.AIQ.2015.06.008
A. Perera, J. Morales
{"title":"Implementation of a Parallel Linear-Response Coupled-Cluster-Theory Module in ACES III: First Application to the Static Polarizabilities of the C20 Isomers and of the Biphospholylidene Dioxide and Disulfide Oligomers","authors":"A. Perera, J. Morales","doi":"10.1016/BS.AIQ.2015.06.008","DOIUrl":"https://doi.org/10.1016/BS.AIQ.2015.06.008","url":null,"abstract":"","PeriodicalId":7375,"journal":{"name":"Advances in Quantum Chemistry","volume":"20 1","pages":"29-60"},"PeriodicalIF":0.0,"publicationDate":"2016-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/BS.AIQ.2015.06.008","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"54039778","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 2
Electron Impact Atomic and Ionic Ionization: Analytical, Semiempirical, and Semiclassical Methods 电子冲击原子和离子电离:分析、半经验和半经典方法
4区 化学
Advances in Quantum Chemistry Pub Date : 2016-01-01 DOI: 10.1016/BS.AIQ.2015.07.004
A. Haque, M. Patoary, M. A. Uddin, A. Basak, B. Saha
{"title":"Electron Impact Atomic and Ionic Ionization: Analytical, Semiempirical, and Semiclassical Methods","authors":"A. Haque, M. Patoary, M. A. Uddin, A. Basak, B. Saha","doi":"10.1016/BS.AIQ.2015.07.004","DOIUrl":"https://doi.org/10.1016/BS.AIQ.2015.07.004","url":null,"abstract":"","PeriodicalId":7375,"journal":{"name":"Advances in Quantum Chemistry","volume":"73 1","pages":"363-414"},"PeriodicalIF":0.0,"publicationDate":"2016-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/BS.AIQ.2015.07.004","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"54039829","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","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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