Dissecting molecular descriptors into atomic contributions in density functional reactivity theory

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

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

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

Relation between Fisher measures of information coming from pair distribution functions

(2010) Á. Nagy et al.   CHEMICAL PHYSICS LETTERS

The Pauli potential from the differential virial theorem

(2010) Á. Nagy   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

Shannon information entropy of fractional occupation probability as an electron correlation measure in atoms and molecules

(2009) Afshan Mohajeri et al.   CHEMICAL PHYSICS

Orbital representation of kinetic energy pressure

(2009) S. Fakhraee et al.   JOURNAL OF CHEMICAL PHYSICS

Steric Effect: Partitioning in Atomic and Functional Group Contributions

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

A grid-based Bader analysis algorithm without lattice bias

(2009) W Tang et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Use of Fisher information in quantum chemistry

(2008) Roman F. Nalewajski   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

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

Local wave-vector, Shannon and Fisher information

(2007) Á. Nagy et al.   PHYSICS LETTERS A