Using the general-purpose reactivity indicator: challenging examples

Six questions on topology in theoretical chemistry

(2015) Paul L. Ayers et al.   Computational and Theoretical Chemistry

Resolving the nature of the reactive sites of phenylsulfinate (PhSO2-) with a single general-purpose reactivity indicator

(2014) James S.M. Anderson et al.   Computational and Theoretical Chemistry

How to Compute the Fukui Matrix and Function for Systems with (Quasi-)Degenerate States

(2013) Patrick Bultinck et al.   Journal of Chemical Theory and Computation

Atomic Charges and the Electrostatic Potential Are Ill-Defined in Degenerate Ground States

(2013) Patrick Bultinck et al.   Journal of Chemical Theory and Computation

The Woodward–Hoffmann Rules Reinterpreted by Conceptual Density Functional Theory

(2012) Paul Geerlings et al.   ACCOUNTS OF CHEMICAL RESEARCH

The Fukui potential is a measure of the chemical hardness

(2011) Carlos Cárdenas   CHEMICAL PHYSICS LETTERS

Reactivity indicators for degenerate states in the density-functional theoretic chemical reactivity theory

(2011) Carlos Cárdenas et al.   JOURNAL OF CHEMICAL PHYSICS

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

The Fukui Potential and the Capacity of Charge and the Global Hardness of Atoms

(2011) Carlos Cárdenas et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Predicting the quality of leaving groups in organic chemistry: Tests against experimental data

(2010) James S.M. Anderson et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

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

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

Relationships between the third-order reactivity indicators in chemical density-functional theory

(2009) Carlos Cárdenas et al.   JOURNAL OF CHEMICAL PHYSICS

Density-based energy decomposition analysis for intermolecular interactions with variationally determined intermediate state energies

(2009) Qin Wu 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

Beyond electronegativity and local hardness: Higher-order equalization criteria for determination of a ground-state electron density

(2008) Paul W. Ayers 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

Conceptual DFT: the chemical relevance of higher response functions

(2008) P. Geerlings et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS