Entropy Calculations of Single Molecules by Combining the Rigid–Rotor and Harmonic-Oscillator Approximations with Conformational Entropy Estimations from Molecular Dynamics Simulations

Published 2011 View Full Article

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Title
Entropy Calculations of Single Molecules by Combining the Rigid–Rotor and Harmonic-Oscillator Approximations with Conformational Entropy Estimations from Molecular Dynamics Simulations
Authors
Keywords
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Journal
Journal of Chemical Theory and Computation
Volume 7, Issue 8, Pages 2638-2653
Publisher
American Chemical Society (ACS)
Online
2011-07-01
DOI
10.1021/ct200216n

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