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Annual reports in computational chemistry最新文献

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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
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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
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引用次数: 23
Intermolecular Network Theory: A General Approach for Understanding the Structural and Dynamic Properties of Liquids and Solutions 分子间网络理论:理解液体和溶液结构和动力学性质的一般方法
Annual reports in computational chemistry Pub Date : 2015-01-01 DOI: 10.1016/BS.ARCC.2015.09.003
A. Clark
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引用次数: 5
Modeling Laser-Induced Molecule Excitations Using Real-Time, Time-Dependent Density Functional Theory 利用实时、时变密度泛函理论建模激光诱导的分子激发
Annual reports in computational chemistry Pub Date : 2015-01-01 DOI: 10.1016/BS.ARCC.2015.09.001
A. Bende
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引用次数: 0
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