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Neither Physics nor Chemistry: A History of Quantum Chemistry

Kostas Gavroglu and Ana Simões

Published in print:
2011
Published Online:
August 2013
ISBN:
9780262016186
eISBN:
9780262298759
Item type:
book
Publisher:
The MIT Press
DOI:
10.7551/mitpress/9780262016186.001.0001
Subject:
History, History of Science, Technology, and Medicine

Quantum chemistry—a discipline that is not quite physics, not quite chemistry, and not quite applied mathematics—emerged as a field of study in the 1920s. It was referred to by such terms as ... More


Quantum simulations

Michael P. Allen and Dominic J. Tildesley

in Computer Simulation of Liquids: Second Edition

Published in print:
2017
Published Online:
November 2017
ISBN:
9780198803195
eISBN:
9780191841439
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/oso/9780198803195.003.0013
Subject:
Physics, Theoretical, Computational, and Statistical Physics, Soft Matter / Biological Physics

This chapter covers the introduction of quantum mechanics into computer simulation methods. The chapter begins by explaining how electronic degrees of freedom may be handled in an ab initio fashion ... More


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