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Annual reports in computational chemistry最新文献

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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
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引用次数: 4
Plane-Wave DFT Methods for Chemistry 化学中的平面波DFT方法
Annual reports in computational chemistry Pub Date : 2017-01-01 DOI: 10.1016/BS.ARCC.2017.06.006
E. Bylaska
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引用次数: 15
The Quantum Chemical Study of Chemical Reactions at Extreme High Pressure by Means of the Extreme-Pressure Polarizable Continuum Model 用极压极化连续体模型研究极高压下化学反应的量子化学
Annual reports in computational chemistry Pub Date : 2017-01-01 DOI: 10.1016/BS.ARCC.2017.06.001
R. Cammi
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引用次数: 6
Chapter One - Benchmark Databases of Intermolecular Interaction Energies: Design, Construction, and Significance 第一章:分子间相互作用能的基准数据库:设计、构建和意义
Annual reports in computational chemistry Pub Date : 2017-01-01 DOI: 10.1016/BS.ARCC.2017.06.004
K. Patkowski
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引用次数: 8
Chapter Five – Computer Simulation and Modeling Techniques in the Study of Nanoparticle-Membrane Interactions 第五章:纳米粒子-膜相互作用研究中的计算机模拟和建模技术
Annual reports in computational chemistry Pub Date : 2016-01-01 DOI: 10.1016/BS.ARCC.2016.05.001
Z. Ge, Y. Wang
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引用次数: 4
Recoupled Pair Bonding: Unifying the Theory of Valence for the Main Group Elements 重偶成键:统一主族元素的价理论
Annual reports in computational chemistry Pub Date : 2016-01-01 DOI: 10.1016/BS.ARCC.2016.02.002
T. H. Dunning, D. Woon, Lu T. Xu, Tyler Y Takeshita, B. A. Lindquist, J. Leiding
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引用次数: 5
Prediction of Thermochemical Properties Across the Periodic Table: A Review of the correlation consistent Composite Approach (ccCA) Strategies and Applications 跨元素周期表的热化学性质预测:相关一致复合方法(ccCA)策略及应用综述
Annual reports in computational chemistry Pub Date : 2016-01-01 DOI: 10.1016/BS.ARCC.2016.04.001
Charles C. Peterson, Deborah A. Penchoff, A. Wilson
{"title":"Prediction of Thermochemical Properties Across the Periodic Table: A Review of the correlation consistent Composite Approach (ccCA) Strategies and Applications","authors":"Charles C. Peterson, Deborah A. Penchoff, A. Wilson","doi":"10.1016/BS.ARCC.2016.04.001","DOIUrl":"https://doi.org/10.1016/BS.ARCC.2016.04.001","url":null,"abstract":"","PeriodicalId":88823,"journal":{"name":"Annual reports in computational chemistry","volume":"12 1","pages":"3-45"},"PeriodicalIF":0.0,"publicationDate":"2016-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/BS.ARCC.2016.04.001","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"54059871","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
Computational Isotope Geochemistry 计算同位素地球化学
Annual reports in computational chemistry Pub Date : 2016-01-01 DOI: 10.1016/BS.ARCC.2016.07.001
J. Rustad
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引用次数: 2
The Impact of Larger Basis Sets and Explicitly Correlated Coupled Cluster Theory on the Feller–Peterson–Dixon Composite Method 大基集和显式相关耦合聚类理论对Feller-Peterson-Dixon复合方法的影响
Annual reports in computational chemistry Pub Date : 2016-01-01 DOI: 10.1016/BS.ARCC.2016.02.001
D. Feller, K. Peterson, D. Dixon
{"title":"The Impact of Larger Basis Sets and Explicitly Correlated Coupled Cluster Theory on the Feller–Peterson–Dixon Composite Method","authors":"D. Feller, K. Peterson, D. Dixon","doi":"10.1016/BS.ARCC.2016.02.001","DOIUrl":"https://doi.org/10.1016/BS.ARCC.2016.02.001","url":null,"abstract":"","PeriodicalId":88823,"journal":{"name":"Annual reports in computational chemistry","volume":"12 1","pages":"47-78"},"PeriodicalIF":0.0,"publicationDate":"2016-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/BS.ARCC.2016.02.001","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"54059684","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: 23
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