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Ab initio quantum chemistry methods

Known as: Ab Initio Methods, Ab initio calculation, De Novo Methods 
Ab initio quantum chemistry methods are computational chemistry methods based on quantum chemistry. The term ab initio was first used in quantum… Expand
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Review
2018
Review
2018
The prediction accuracy has been the long-lasting and sole standard for comparing the performance of different image… Expand
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Review
2017
Review
2017
This article reviews the theory of electron-phonon interactions in solids from the point of view of ab-initio calculations. While… Expand
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Highly Cited
2016
Highly Cited
2016
Thank you very much for downloading essentials of computational chemistry theories and models. Maybe you have knowledge that… Expand
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Highly Cited
2010
Highly Cited
2010
Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes… Expand
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Highly Cited
2009
Highly Cited
2009
We describe a complete set of algorithms for ab initio molecular simulations based on numerically tabulated atom-centered… Expand
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Highly Cited
2009
Highly Cited
2009
Preface 1. Setting the stage: why ab initio molecular dynamics? Part I. Basic Techniques: 2. Getting started: unifying MD and… Expand
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Highly Cited
2004
Highly Cited
2004
The results of detailed calculations for bulk properties and the electronic structure of the cubic phase of SrTiO3 (STO), BaTiO3… Expand
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Highly Cited
2004
Highly Cited
2004
Abstract Ganglia is a scalable distributed monitoring system for high performance computing systems such as clusters and Grids… Expand
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Highly Cited
1994
Highly Cited
1994
In this paper, we combine high-level ab initio quantum chemical calculations with a continuum description of the solvent to… Expand
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Highly Cited
1986
Highly Cited
1986
Describes and discusses the use of theoretical models as an alternative to experiment in making accurate predictions of chemical… Expand
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