Origin of molecular conformational stability: Perspectives from molecular orbital interactions and density functional reactivity theory

DFT-steric-based energy decomposition analysis of intermolecular interactions

(2014) Dong Fang et al.   THEORETICAL CHEMISTRY ACCOUNTS

Origin and Nature of Bond Rotation Barriers: A Unified View

(2013) Shubin Liu   JOURNAL OF PHYSICAL CHEMISTRY A

Pauli potential and Pauli charge from experimental electron density

(2012) Vladimir G. Tsirelson et al.   Computational and Theoretical Chemistry

Origin of anomeric effect: A density functional steric analysis

(2011) Ying Huang et al.   JOURNAL OF CHEMICAL PHYSICS

Fisher Information and Steric Effect: Study of the Internal Rotation Barrier of Ethane

(2011) Rodolfo O. Esquivel et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Quantifying steric effect with experimental electron density

(2010) Vladimir G. Tsirelson et al.   JOURNAL OF CHEMICAL PHYSICS

Density Functional Steric Analysis of Linear and Branched Alkanes

(2010) Daniel H. Ess et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Steric, Quantum, and Electrostatic Effects on SN2 Reaction Barriers in Gas Phase

(2010) Shubin Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Steric Effect: Partitioning in Atomic and Functional Group Contributions

(2009) Miquel Torrent-Sucarrat et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Exploring the origin of the internal rotational barrier for molecules with one rotatable dihedral angle

(2008) Shubin Liu et al.   JOURNAL OF CHEMICAL PHYSICS

Toward Understanding the Nature of Internal Rotation Barriers with a New Energy Partition Scheme: Ethane andn-Butane

(2008) Shubin Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY A