The strength and directionality of a halogen bond are co-determined by the magnitude and size of the σ-hole

Modulation of Aldose Reductase Inhibition by Halogen Bond Tuning

(2013) Jindřich Fanfrlík et al.   ACS Chemical Biology

Describing Noncovalent Interactions beyond the Common Approximations: How Accurate Is the “Gold Standard,” CCSD(T) at the Complete Basis Set Limit?

(2013) Jan Řezáč et al.   Journal of Chemical Theory and Computation

Electrostatic Potential of Insulin: Exploring the Limitations of Density Functional Theory and Force Field Methods

(2013) Sofie Jakobsen et al.   Journal of Chemical Theory and Computation

Directional Noncovalent Interactions: Repulsion and Dispersion

(2013) Ahmed El Kerdawy et al.   Journal of Chemical Theory and Computation

Differences in the Sublimation Energy of Benzene and Hexahalogenbenzenes Are Caused by Dispersion Energy

(2013) Jakub Trnka et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Sensitivity of pnicogen, chalcogen, halogen and H-bonds to angular distortions

(2012) Upendra Adhikari et al.   CHEMICAL PHYSICS LETTERS

Halogen bonding in solution: thermodynamics and applications

(2012) Thomas M. Beale et al.   CHEMICAL SOCIETY REVIEWS

Scalable Anisotropic Shape and Electrostatic Models for Biological Bromine Halogen Bonds

(2012) Megan Carter et al.   Journal of Chemical Theory and Computation

On Extension of the Current Biomolecular Empirical Force Field for the Description of Halogen Bonds

(2012) Michal Kolář et al.   Journal of Chemical Theory and Computation

Halogen bond tunability II: the varying roles of electrostatic and dispersion contributions to attraction in halogen bonds

(2012) Kevin E. Riley et al.   JOURNAL OF MOLECULAR MODELING

QTAIM Characteristics of Halogen Bond and Related Interactions

(2012) Sławomir J. Grabowski   JOURNAL OF PHYSICAL CHEMISTRY A

Halogen bonding (X-bonding): A biological perspective

(2012) Matthew R. Scholfield et al.   PROTEIN SCIENCE

Perspectives on halogen bonding and other σ-hole interactions: Lex parsimoniae (Occam’s Razor)

(2012) Peter Politzer et al.   Computational and Theoretical Chemistry

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Halogen bond tunability I: the effects of aromatic fluorine substitution on the strengths of halogen-bonding interactions involving chlorine, bromine, and iodine

(2011) Kevin E. Riley et al.   JOURNAL OF MOLECULAR MODELING

Halogen Bond and Its Counterparts: Bent’s Rule Explains the Formation of Nonbonding Interactions

(2011) Sławomir J. Grabowski   JOURNAL OF PHYSICAL CHEMISTRY A

Systematic Investigation of Halogen Bonding in Protein-Ligand Interactions

(2010) Leo A. Hardegger et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Halogen Atoms in the Modern Medicinal Chemistry: Hints for the Drug Design

(2010) Marcelo Hernandes et al.   CURRENT DRUG TARGETS

Directional tendencies of halogen and hydrogen bonds

(2010) Zenaida P. Shields et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

On the nature of halogen bond – The Kohn–Sham molecular orbital approach

(2010) Marcin Palusiak   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

The halogen bond: an interim perspective

(2010) Anthony C. Legon   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Hydrogen-bond directionality at the donor H atom—analysis of interaction energies and database statistics

(2009) Peter A. Wood et al.   CRYSTENGCOMM

Halogen bonds as orthogonal molecular interactions to hydrogen bonds

(2009) Andrea Regier Voth et al.   Nature Chemistry

Highly Accurate CCSD(T) and DFT-SAPT Stabilization Energies of H-Bonded and Stacked Structures of the Uracil Dimer

(2008) Michal Pitoňák et al.   CHEMPHYSCHEM

Investigations into the Nature of Halogen Bonding Including Symmetry Adapted Perturbation Theory Analyses

(2008) Kevin E. Riley et al.   Journal of Chemical Theory and Computation

Br···O Complexes as Probes of Factors Affecting Halogen Bonding: Interactions of Bromobenzenes and Bromopyrimidines with Acetone

(2008) Kevin E. Riley et al.   Journal of Chemical Theory and Computation

Expansion of the σ-hole concept

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