Repositorio Institucional de la Universidad de Oviedo

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

Author:

Suárez Álvarez, Ernesto; Díaz Fernández, Natalia; Suárez Rodríguez, Dimas

Publication date:

2011

Publisher version:

http://dx.doi.org/10.1021/ct200216n

Citación:

Journal of Chemical Theory and Computation, 7(8), p. 2638-2653 (2011); doi:10.1021/ct200216n

Descripción física:

p. 2638-2653

URI:

http://hdl.handle.net/10651/7289

ISSN:

1549-9618

Identificador local:

20110895

DOI:

10.1021/ct200216n