Entropy Calculations of Single Molecules by Combining the Rigid–Rotor and Harmonic-Oscillator Approximations with Conformational Entropy Estimations from Molecular Dynamics Simulations
Suárez, Ernesto, Díaz, Natalia, Suárez, DimasVolume:
7
Language:
english
Journal:
Journal of Chemical Theory and Computation
DOI:
10.1021/ct200216n
Date:
August, 2011
File:
PDF, 3.57 MB
english, 2011