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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
Wikipedia

Papers overview

Semantic Scholar uses AI to extract papers important to this topic.
Review
2020
Review
2020
With small quantum computers becoming a reality, first applications are eagerly sought. Quantum chemistry presents a spectrum of… Expand
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Review
2016
Review
2016
The fact that a new text book introducing the essentials of computational chemistry contains more than 500 pages shows… Expand
Review
2006
Review
2006
One-Electron Equations for Embedded Electron Density: Challenge for Theory and Practical Payoffs in Multi-Level Modeling of… Expand
Review
2005
Review
2005
Computing Technologies, Theories, and Algorithms. The Making of 40 Years and More of Theoretical and Computational. A Dynamical… Expand
Highly Cited
2001
Highly Cited
2001
Preface. Acknowledgments. Symbols Used in This Book. Introduction. BASIC TOPICS. Fundamental Principles. Ab initio Methods… Expand
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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Review
2000
Review
2000
NWChem is the software package for computational chemistry on massively parallel computing systems developed by the High… 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
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