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Advances in Quantum Chemistry最新文献

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Switching Activity of Allosteric Modulators Controlled by a Cluster of Residues Forming a Pressure Point in the mGluR5 GPCR: A Computational Investigation 在mGluR5 GPCR中，一簇残基形成压力点控制变构调节剂的开关活性:计算研究
4区 化学
Advances in Quantum Chemistry Pub Date : 2017-01-01 DOI: 10.1016/BS.AIQ.2017.03.003
M. Sabio, S. Topiol
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引用次数: 0
Per-Olov Löwdin Per Olov Löwdin
4区 化学
Advances in Quantum Chemistry Pub Date : 2017-01-01 DOI: 10.1016/BS.AIQ.2016.04.001
J. Linderberg, Y. Öhrn, E. Brändas, J. Sabin
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引用次数: 1
Chapter Six - Quantum Partitioning Methods for Few-Atom and Many-Atom Dynamics☆ 第六章:少原子和多原子动力学的量子划分方法
4区 化学
Advances in Quantum Chemistry Pub Date : 2017-01-01 DOI: 10.1016/BS.AIQ.2016.06.001
D. Micha
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引用次数: 1
Quantum Chemistry and Superconductors 量子化学和超导体
4区 化学
Advances in Quantum Chemistry Pub Date : 2017-01-01 DOI: 10.1016/BS.AIQ.2016.06.005
S. Larsson
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引用次数: 0
The Correlation Effects in Density Functional Theory Along the Dissociation Path 密度泛函理论在解离路径上的相关效应
4区 化学
Advances in Quantum Chemistry Pub Date : 2016-01-01 DOI: 10.1016/BS.AIQ.2015.07.002
Adam Buksztel, S. Śmiga, I. Grabowski
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引用次数: 8
Exponentially Correlated Wave Functions for Four-Body Systems 四体系统的指数相关波函数
4区 化学
Advances in Quantum Chemistry Pub Date : 2016-01-01 DOI: 10.1016/BS.AIQ.2015.09.005
F. Harris
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引用次数: 5
Potential Energy Curves for the Low-Lying Electronic States of KLi with Fock Space Coupled Cluster Method 利用Fock空间耦合簇法研究KLi低洼电子态的势能曲线
4区 化学
Advances in Quantum Chemistry Pub Date : 2016-01-01 DOI: 10.1016/BS.AIQ.2015.05.001
M. Musiał, Anna Motyl, Patrycja Skupin, S. Kucharski
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引用次数: 6
Introducing a Polynomial Expression of Molecular Integrals for Algebraic the Molecular Orbital (MO) Equation 引入分子轨道代数方程中分子积分的多项式表达式
4区 化学
Advances in Quantum Chemistry Pub Date : 2016-01-01 DOI: 10.1016/BS.AIQ.2015.05.003
J. Yasui
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引用次数: 0
An Application of the Gaussian Transform for Approximating Some Bessel Functions and Multicenter Integrals Involving 1s Slater-Type Orbitals 高斯变换在逼近一些贝塞尔函数和包含1s slater型轨道的多中心积分中的应用
4区 化学
Advances in Quantum Chemistry Pub Date : 2016-01-01 DOI: 10.1016/BS.AIQ.2015.06.007
P. Hoggan, J. E. Pérez, A. Bouferguene
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引用次数: 1
Configuration Interaction Monte Carlo with Coupled Clusters Wave Functions 耦合簇波函数的组态相互作用蒙特卡罗
4区 化学
Advances in Quantum Chemistry Pub Date : 2016-01-01 DOI: 10.1016/BS.AIQ.2015.09.003
A. Roggero, P. Mori, A. Mukherjee, F. Pederiva
{"title":"Configuration Interaction Monte Carlo with Coupled Clusters Wave Functions","authors":"A. Roggero, P. Mori, A. Mukherjee, F. Pederiva","doi":"10.1016/BS.AIQ.2015.09.003","DOIUrl":"https://doi.org/10.1016/BS.AIQ.2015.09.003","url":null,"abstract":"","PeriodicalId":7375,"journal":{"name":"Advances in Quantum Chemistry","volume":"73 1","pages":"315-332"},"PeriodicalIF":0.0,"publicationDate":"2016-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/BS.AIQ.2015.09.003","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"54039895","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: 1
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