Quantum Mechanical Treatment of Variable Molecular Composition: From 'Alchemical' Changes of State Functions to Rational Compound Design

Quantum Mechanical Treatment of Variable Molecular Composition: From 'Alchemical' Changes of State Functions to Rational Compound Design

'Alchemical' interpolation paths, i.e. coupling systems along fictitious paths without realistic correspondence, are frequently used within materials and molecular modeling simulation protocols for the estimation of changes in state functions such as free energies. We discuss alc...

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Bibliographic Details
Main Authors: K. Y. Samuel Chang, O. Anatole von Lilienfeld
Format: Article
Language:deu
Published: Swiss Chemical Society 2014-09-01
Series:CHIMIA
Subjects:
Alchemical coupling
Computational chemistry
Density functional theory
Potential energy surface
Theorectical chemistry
Online Access:https://www.chimia.ch/chimia/article/view/5619

Internet

https://www.chimia.ch/chimia/article/view/5619

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