Description of noncovalent interactions involving &#960;-system with high precision: An assessment of RPA, MP2, and DFT-D methods.

Description of noncovalent interactions involving π-system with high precision: An assessment of RPA, MP2, and DFT-D methods.

Su, He; Wang, Hui; Wang, Hongyan; Lu, Yunxiang; Zhu, Zhengdan.

Afiliação

Su H; School of Physical Science and Technology, Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China, Southwest Jiaotong University, Chengdu 611756, People's Republic of China.
Wang H; School of Physical Science and Technology, Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China, Southwest Jiaotong University, Chengdu 611756, People's Republic of China.
Wang H; School of Physical Science and Technology, Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China, Southwest Jiaotong University, Chengdu 611756, People's Republic of China.
Lu Y; Key Laboratory for Advanced Materials and School of Chemistry & Molecular Engineering, Department of Chemistry, East China University of Science and Technology, Shanghai 200237, People's Republic of China.
Zhu Z; CAS Key Laboratory of Receptor Research, Drug Discovery and Design Center, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, University of Chinese Academy of Sciences, Shanghai 201203, People's Republic of China.

J Comput Chem ; 40(17): 1643-1651, 2019 Jun 30.

Article em En | MEDLINE | ID: mdl-30937960