Ab Initio Molecular Orbital Theory

Author: Warren J. Hehre
Publisher: Wiley-Interscience
ISBN:
Size: 43.34 MB
Format: PDF
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Describes and discusses the use of theoretical models as an alternative to experiment in making accurate predictions of chemical phenomena.

Computational Chemistry

Author: Errol G. Lewars
Publisher: Springer
ISBN: 3319309161
Size: 40.24 MB
Format: PDF, ePub, Docs
View: 1962
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This is the third edition of the successful text-reference book that covers computational chemistry.

Ab Initio Molecular Dynamics

Author:
Publisher: Cambridge University Press
ISBN:
Size: 29.24 MB
Format: PDF, Docs
View: 3859
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A new constant-pressure molecular dynamics method for finite systems. Journal
... Performance of the Vienna ab initio Simulation Package (VASP) in chemical
applications. ... An extension of ab initio molecular orbital theory to nuclear
motion.