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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… 
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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… 
Review
2016
Review
2016
The fact that a new text book introducing the essentials of computational chemistry contains more than 500 pages shows… 
Review
2010
Review
2006
Review
2006
One-Electron Equations for Embedded Electron Density: Challenge for Theory and Practical Payoffs in Multi-Level Modeling of… 
Review
2005
Review
2005
Computing Technologies, Theories, and Algorithms. The Making of 40 Years and More of Theoretical and Computational. A Dynamical… 
Review
2005
Review
2005
This review sketches the development of methods for the computation of intermolecular forces; emphasis is placed on dispersion… 
Highly Cited
2001
Highly Cited
2001
Preface. Acknowledgments. Symbols Used in This Book. Introduction. BASIC TOPICS. Fundamental Principles. Ab initio Methods… 
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… 
Highly Cited
1996
Highly Cited
1996
  • D. Feller
  • Journal of Computational Chemistry
  • 1996
  • Corpus ID: 19709604
A role for electronic structure databases in assisting users of quantum chemistry applications select better model parameters is…