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Advances in Quantum Chemistry最新文献

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State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More 分子电子结构计算技术的现状:相关方法，基集和更多
4区 化学
Advances in Quantum Chemistry Pub Date : 2019-01-01 DOI: 10.1016/s0065-3276(19)x0002-7
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引用次数: 3
Correlated model atom in a time-dependent external field: Sign effect in the energy shift 时变外场中的相关模型原子:能量位移中的符号效应
4区 化学
Advances in Quantum Chemistry Pub Date : 2018-10-30 DOI: 10.1016/BS.AIQ.2019.06.007
I. Nagy, I. Aldazabal
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引用次数: 1
On asymptotic structure of three-body scattering states for the scattering problem of charged quantum particles 带电量子粒子散射问题的三体散射态的渐近结构
4区 化学
Advances in Quantum Chemistry Pub Date : 2018-10-14 DOI: 10.1016/bs.aiq.2021.08.001
A. Budylin, Y. Koptelov, S. Levin, S. Sokolov
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引用次数: 0
Quantum Monte Carlo Calculations for Industrial Catalysts: Accurately Evaluating the H2 Dissociation Reaction Barrier on Pt(111) 工业催化剂的量子蒙特卡罗计算:精确评估Pt(111)上H2解离反应势垒
4区 化学
Advances in Quantum Chemistry Pub Date : 2018-01-01 DOI: 10.1016/BS.AIQ.2017.07.002
P. Hoggan
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引用次数: 2
Dipole sum rules of an endohedral confined hydrogen atom: Effects of cavity discontinuity 内腔受限氢原子的偶极子和规则:腔不连续的影响
4区 化学
Advances in Quantum Chemistry Pub Date : 2018-01-01 DOI: 10.1016/BS.AIQ.2018.01.001
R. Cabrera-Trujillo, J. Oddershede
{"title":"Dipole sum rules of an endohedral confined hydrogen atom: Effects of cavity discontinuity","authors":"R. Cabrera-Trujillo, J. Oddershede","doi":"10.1016/BS.AIQ.2018.01.001","DOIUrl":"https://doi.org/10.1016/BS.AIQ.2018.01.001","url":null,"abstract":"","PeriodicalId":7375,"journal":{"name":"Advances in Quantum Chemistry","volume":"77 1","pages":"295-315"},"PeriodicalIF":0.0,"publicationDate":"2018-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/BS.AIQ.2018.01.001","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"54041530","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: 3
The Kinetic Energy Pauli Enhancement Factor and Its Role in Determining the Shell Structure of Atoms and Molecules 动能泡利增强因子及其在决定原子和分子壳层结构中的作用
4区 化学
Advances in Quantum Chemistry Pub Date : 2018-01-01 DOI: 10.1016/BS.AIQ.2017.05.002
E. V. Ludeña, D. Arroyo, Edison Salazar, J. Vallejo
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引用次数: 4
Hybrid Treatments Based on Determinant Seniority Numbers and Spatial Excitation Levels in the Configuration Interaction Framework 构型交互作用框架下基于决定性资历数和空间激励水平的杂交处理
4区 化学
Advances in Quantum Chemistry Pub Date : 2018-01-01 DOI: 10.1016/BS.AIQ.2017.05.003
D. R. Alcoba, A. Torre, L. Lain, O. Oña, G. Massaccesi, P. Capuzzi
{"title":"Hybrid Treatments Based on Determinant Seniority Numbers and Spatial Excitation Levels in the Configuration Interaction Framework","authors":"D. R. Alcoba, A. Torre, L. Lain, O. Oña, G. Massaccesi, P. Capuzzi","doi":"10.1016/BS.AIQ.2017.05.003","DOIUrl":"https://doi.org/10.1016/BS.AIQ.2017.05.003","url":null,"abstract":"","PeriodicalId":7375,"journal":{"name":"Advances in Quantum Chemistry","volume":"271 1","pages":"315-332"},"PeriodicalIF":0.0,"publicationDate":"2018-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/BS.AIQ.2017.05.003","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"54041484","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
4-Center STO Interelectron Repulsion Integrals With Coulomb Sturmians 四中心STO电子间排斥积分与库仑图尔米恩
4区 化学
Advances in Quantum Chemistry Pub Date : 2017-09-28 DOI: 10.1016/BS.AIQ.2017.07.005
J. Avery, J. Avery
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引用次数: 6
Local Effective Hartree–Fock Potentials Obtained by the Depurated Inversion Method 用纯化反演法获得局部有效Hartree-Fock势
4区 化学
Advances in Quantum Chemistry Pub Date : 2017-09-22 DOI: 10.1016/BS.AIQ.2017.07.004
A. Mendez, D. Mitnik, J. Miraglia
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引用次数: 4
Per-Olov Löwdin's Impact on a “Lost Son” Per-Olov Löwdin对“迷失之子”的影响
4区 化学
Advances in Quantum Chemistry Pub Date : 2017-09-15 DOI: 10.1016/BS.AIQ.2017.07.003
M. Hehenberger
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引用次数: 0
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