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Computational chemistry

Known as: Compchem, Computer Aided Chemistry, History of computational chemistry 
Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical… Expand
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Papers overview

Semantic Scholar uses AI to extract papers important to this topic.
Review
2020
Review
2020
One of the most promising suggested applications of quantum computing is solving classically intractable chemistry problems. This… 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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Review
2016
Review
2016
Thank you for reading reviews in computational chemistry. As you may know, people have look numerous times for their favorite… Expand
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Highly Cited
2012
Highly Cited
2012
Theory and Methodology.-Applications of computational methods to model systems.-Solid state materials and nanomaterials… Expand
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Highly Cited
2003
Highly Cited
2003
Abstract This paper presents a structural mechanics approach to modeling the deformation of carbon nanotubes. Fundamental to the… Expand
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Highly Cited
2001
Highly Cited
2001
Preface. Acknowledgments. Symbols Used in This Book. Introduction. BASIC TOPICS. Fundamental Principles. Ab initio Methods… Expand
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Highly Cited
2000
Highly Cited
2000
"Chemists familiar with conventional quantum mechanics will applaud and benefit greatly from this particularly instructive… Expand
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Highly Cited
1998
Highly Cited
1998
Preface to the First Edition. Preface to the Second Edition. 1. Introduction. 2 Force Field Methods. 3. Electronic Structure… Expand
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Highly Cited
1998
Highly Cited
1996
Highly Cited
1996
A role for electronic structure databases in assisting users of quantum chemistry applications select better model parameters is… Expand
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