Quantifying electro/nucleophilicity by partitioning the dual descriptor

A theoretical study on diastereoselective oxidative dearomatization by iodoxybenzoic acid

(2014) Vincent Tognetti et al.   JOURNAL OF MOLECULAR MODELING

Metal-Free Decarboxylative Hetero-Diels–Alder Synthesis of 3-Hydroxypyridines: A Rapid Access to N-Fused Bicyclic Hydroxypiperidine Scaffolds

(2014) Laurie-Anne Jouanno et al.   JOURNAL OF ORGANIC CHEMISTRY

Evaluating Charge Transfer in Epicocconone Analogues: Toward a Targeted Design of Fluorophores

(2014) Olga A. Syzgantseva et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Information Conservation Principle Determines Electrophilicity, Nucleophilicity, and Regioselectivity

(2014) Shubin Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Dual descriptor and molecular electrostatic potential: complementary tools for the study of the coordination chemistry of ambiphilic ligands

(2014) Frédéric Guégan et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Revisiting electroaccepting and electrodonating powers: proposals for local electrophilicity and local nucleophilicity descriptors

(2014) Christophe Morell et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The Halogen Bond in the Design of Functional Supramolecular Materials: Recent Advances

(2013) Arri Priimagi et al.   ACCOUNTS OF CHEMICAL RESEARCH

Halogen Bonds: Benchmarks and Theoretical Analysis

(2013) Sebastian Kozuch et al.   Journal of Chemical Theory and Computation

A theoretical study on the gas-phase protonation of pyridine and phosphinine derivatives

(2013) François Zielinski et al.   JOURNAL OF MOLECULAR MODELING

Is hyper-hardness more chemically relevant than expected?

(2013) Christophe Morell et al.   JOURNAL OF MOLECULAR MODELING

On the Physical Nature of Halogen Bonds: A QTAIM Study

(2013) Olga A. Syzgantseva et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A proposal for an extended dual descriptor: a possible solution when Frontier Molecular Orbital Theory fails

(2013) Vincent Tognetti et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The Woodward–Hoffmann Rules Reinterpreted by Conceptual Density Functional Theory

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

Condensed descriptors for reactivity: A methodological study

(2012) François Zielinski et al.   CHEMICAL PHYSICS LETTERS

Halogen Bonding from a Hard and Soft Acids and Bases Perspective: Investigation by Using Density Functional Theory Reactivity Indices

(2012) Balazs Pinter et al.   CHEMISTRY-A EUROPEAN JOURNAL

Halogen Bonding: Where We Are and Where We Are Going

(2012) Pierangelo Metrangolo et al.   CRYSTAL GROWTH & DESIGN

Solvent effects on halogen bond symmetry

(2012) Anna-Carin C. Carlsson et al.   CRYSTENGCOMM

Application of the condensed Fukui function to predict reactivity in core–shell transition metal nanoparticles

(2012) Thomas C. Allison et al.   ELECTROCHIMICA ACTA

Solvent effect on halogen bonding: The case of the I⋯O interaction

(2012) Alessandra Forni et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Explaining reaction mechanisms using the dual descriptor: a complementary tool to the molecular electrostatic potential

(2012) Jorge Ignacio Martínez-Araya   JOURNAL OF MOLECULAR MODELING

Understanding local electrophilicity/nucleophilicity activation through a single reactivity difference index

(2012) Pratim K. Chattaraj et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Extensive theoretical investigation: influence of the electrostatic environment on the I3 −···I3 − anion–anion interaction

(2012) Ferdinand Groenewald et al.   THEORETICAL CHEMISTRY ACCOUNTS

Applying Sanderson rules to the formation reaction of hydrogen-bonded dimers

(2012) Ricardo Inostroza-Rivera et al.   Computational and Theoretical Chemistry

σ-Holes

(2012) Timothy Clark   Wiley Interdisciplinary Reviews-Computational Molecular Science

Update 2 of: Electrophilicity Index

(2011) Pratim Kumar Chattaraj et al.   CHEMICAL REVIEWS

The fluorine atom as a halogen bond donor, viz. a positive site

(2011) Pierangelo Metrangolo et al.   CRYSTENGCOMM

Interplay between molecular conformation and intermolecular interactions in conformational polymorphism: A molecular perspective from electronic calculations of tolfenamic acid

(2011) Alessandra Mattei et al.   INTERNATIONAL JOURNAL OF PHARMACEUTICS

Effects of solvent on weak halogen bonds: Density functional theory calculations

(2011) Yunxiang Lu et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

A self-consistent Hirshfeld method for the atom in the molecule based on minimization of information loss

(2011) Dieter Ghillemijn et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Multiwfn: A multifunctional wavefunction analyzer

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

Modeling Molecular Acidity with Electronic Properties and Hammett Constants for Substituted Benzoic Acids

(2011) Ying Huang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Density Functional Reactivity Theory Characterizes Charge Separation Propensity in Proton-Coupled Electron Transfer Reactions

(2011) Shubin Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

DFT interpretation of 1,3-dipolar cycloaddition reaction of C,N-diphenyl nitrone to methyl crotonate in terms of reactivity indices, interaction energy and activation parameters

(2011) Nivedita Acharjee et al.   Computational and Theoretical Chemistry

Continuous surface charge polarizable continuum models of solvation. I. General formalism

(2010) Giovanni Scalmani et al.   JOURNAL OF CHEMICAL PHYSICS

The dual descriptor to measure local reactivity on Buckminster fullerenes: an analysis within the framework of conceptual DFT

(2010) Jorge Ignacio Martínez et al.   JOURNAL OF MOLECULAR MODELING

Quantitative analysis of molecular surfaces: areas, volumes, electrostatic potentials and average local ionization energies

(2010) Felipe A. Bulat et al.   JOURNAL OF MOLECULAR MODELING

Electrophilic Reaction of Ag(III) N-Confused Porphyrin with Alcohols

(2010) Hua-Wei Jiang et al.   JOURNAL OF ORGANIC CHEMISTRY

The halogen bond: an interim perspective

(2010) Anthony C. Legon   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Nonbonding interactions of organic halogens in biological systems: implications for drug discovery and biomolecular design

(2010) Yunxiang Lu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Halogen bonding: an electrostatically-driven highly directional noncovalent interaction

(2010) Peter Politzer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Halogen bonding: Recent advances

(2009) Marc Fourmigué   CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE

Expansion of the σ-hole concept

(2008) Jane S. Murray et al.   JOURNAL OF MOLECULAR MODELING

Reactivity, Selectivity, and Aromaticity of Be32-and Its Complexes

(2008) Debesh Ranjan Roy et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Rationalization of Diels–Alder reactions through the use of the dual reactivity descriptor Δf(r)

(2008) Christophe Morell et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS