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Annual reports in computational chemistry最新文献

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Relativistic quantum theory and algorithms: A toolbox for modeling many-fermion systems in different scenarios 相对论量子理论和算法：在不同场景下建模许多费米子系统的工具箱
Annual reports in computational chemistry Pub Date : 2021-10-02 DOI: 10.1016/bs.arcc.2021.08.003
S. Taioli, S. Simonucci
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引用次数: 2
Coupled cluster Green's function: Past, present, and future 耦合簇格林函数:过去、现在和未来
Annual reports in computational chemistry Pub Date : 2021-07-11 DOI: 10.1016/bs.arcc.2021.08.002
B. Peng, Nicholas P. Bauman, Sahil Gulania, K. Kowalski
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引用次数: 5
On the analytical evaluation of the pressure for the extreme-pressure polarizable continuum model (XP-PCM), with application to atoms 极压极化连续体模型(XP-PCM)压力的分析评价，并应用于原子
Annual reports in computational chemistry Pub Date : 2021-01-01 DOI: 10.1016/bs.arcc.2021.08.001
R. Cammi, Bo Chen
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引用次数: 0
Building toward the future in chemical and materials simulation with accessible and intelligently designed web applications 通过可访问和智能设计的web应用程序，构建化学和材料模拟的未来
Annual reports in computational chemistry Pub Date : 2021-01-01 DOI: 10.1016/bs.arcc.2021.09.003
E. Bylaska, D. Song, E. Ilton, S. O'leary, Tifany L Torralba-Sanchez, Paul G Tratnyek
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引用次数: 3
Ab initio composite methodologies: Their significance for the chemistry community 从头算复合方法:它们对化学界的意义
Annual reports in computational chemistry Pub Date : 2021-01-01 DOI: 10.1016/bs.arcc.2021.09.002
Prajay Patel, Timothé R L Melin, S. North, A. Wilson
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引用次数: 1
Copyright 版权
Annual reports in computational chemistry Pub Date : 2021-01-01 DOI: 10.1016/s1574-1400(21)00011-6
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引用次数: 0
Preface 前言
Annual reports in computational chemistry Pub Date : 2020-09-23 DOI: 10.1016/S1574-1400(20)30013-X
D. Dixon, Robert Ramsay Chair
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引用次数: 0
Copyright 版权
Annual reports in computational chemistry Pub Date : 2020-01-01 DOI: 10.1016/s1574-1400(20)30010-4
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引用次数: 0
Structures and evolution of metal oxide nanoclusters: Bottom-up genetic algorithm and fragment-based energy decomposition model 金属氧化物纳米团簇的结构与演化:自底向上遗传算法和基于碎片的能量分解模型
Annual reports in computational chemistry Pub Date : 2019-01-01 DOI: 10.1016/bs.arcc.2019.08.001
Mingyang Chen
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引用次数: 0
Mechanism of oxide-catalyzed selective oxidation: A computational perspective 氧化物催化选择性氧化的机理:计算视角
Annual reports in computational chemistry Pub Date : 2019-01-01 DOI: 10.1016/bs.arcc.2019.08.007
Shenggang Li, D. Dixon
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引用次数: 4
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