Perturbative treatment of anharmonic vibrational effects on bond distances: an extended Langevin dynamics method.

Shen, Tonghao; Su, Neil Qiang; Wu, Anan; Xu, Xin.

Afiliação

Shen T; Department of chemistry, State Key Laboratory of Physical Chemistry of Solid Surfaces, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, 361005, People's Republic of China.

J Comput Chem ; 35(6): 467-78, 2014 Mar 05.

Article em En | MEDLINE | ID: mdl-24375394