Halogen Bonding: An Interim Discussion

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

Treatment of Halogen Bonding in the OPLS-AA Force Field: Application to Potent Anti-HIV Agents

(2012) William L. Jorgensen et al.   Journal of Chemical Theory and Computation

The electronic spectra and the H-bonding pattern of the sulfur and selenium substituted guanines

(2012) Jing Wang et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Halogen bonding and beyond: factors influencing the nature of CN–R and SiN–R complexes with F–Cl and Cl2

(2012) Peter Politzer et al.   THEORETICAL CHEMISTRY ACCOUNTS

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

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

Do nitrogen bases form chlorine-shared and ion-pair halogen bonds?

(2011) Janet E. Del Bene et al.   CHEMICAL PHYSICS LETTERS

Fluorine-Centered Halogen Bonding: A Factor in Recognition Phenomena and Reactivity

(2011) Pierangelo Metrangolo et al.   CRYSTAL GROWTH & DESIGN

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

(2011) Pierangelo Metrangolo et al.   CRYSTENGCOMM

Role of organic fluorine in crystal engineering

(2011) Deepak Chopra et al.   CRYSTENGCOMM

Hydrogen bond and σ-hole interaction in M2C=S···HCN (M = H, F, Cl, Br, HO, H3C, H2N) complex: Dual roles of C=S group and substitution effect

(2011) Bo Jing et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

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

Average Local Ionization Energies as a Route to Intrinsic Atomic Electronegativities

(2011) Peter Politzer et al.   Journal of Chemical Theory and Computation

Molecular mechanical study of halogen bonding in drug discovery

(2011) Mahmoud A. A. Ibrahim   JOURNAL OF COMPUTATIONAL CHEMISTRY

Polarization-induced σ-holes and hydrogen bonding

(2011) Matthias Hennemann et al.   JOURNAL OF MOLECULAR MODELING

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

How Does Halogen Bonding Behave in Solution? A Theoretical Study Using Implicit Solvation Model

(2011) Yunxiang Lu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Activating efficient phosphorescence from purely organic materials by crystal design

(2011) Onas Bolton et al.   Nature Chemistry

Theoretical and crystallographic data investigations of noncovalent S···O interactions

(2011) Lu Junming et al.   STRUCTURAL CHEMISTRY

Competition of chalcogen bond, halogen bond, and hydrogen bond in SCSHOX and SeCSeHOX (X=Cl and Br) complexes

(2011) Qing-Zhong Li et al.   Computational and Theoretical Chemistry

The electrostatic potential: an overview

(2011) Jane S. Murray et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Systematic Investigation of Halogen Bonding in Protein-Ligand Interactions

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

Directional Weak Intermolecular Interactions: σ-Hole Bonding

(2010) Jane S. Murray et al.   AUSTRALIAN JOURNAL OF CHEMISTRY

Directional tendencies of halogen and hydrogen bonds

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

Density functional study of AgnPd and AgnPdH clusters

(2010) Shuang Zhao et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Evaluation of the performance of four molecular docking programs on a diverse set of protein-ligand complexes

(2010) Xun Li et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Theoretical investigations of the H···π and X (X = F, Cl, Br, I)···π complexes between hypohalous acids and benzene

(2010) Qiang Zhao et al.   JOURNAL OF MOLECULAR MODELING

Average local ionization energy: A review

(2010) Peter Politzer 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

Novel Halogen-Bonded Complexes H3NBH3···XY (XY = ClF, ClCl, BrF, BrCl, and BrBr): Partially Covalent Character

(2010) Xiulin An et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Cooperative and Diminutive Unusual Weak Bonding In F3CX···HMgH···Y and F3CX···Y···HMgH Trimers (X = Cl, Br; Y = HCN, and HNC)

(2010) Mohammad Solimannejad et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Do Traditional, Chlorine-shared, and Ion-pair Halogen Bonds Exist? An ab Initio Investigation of FCl:CNX Complexes

(2010) Janet E. Del Bene et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

Intramolecular S···O chalcogen bond in thioindirubin

(2010) Oleg V. Shishkin et al.   STRUCTURAL CHEMISTRY

Protein Kinase CK2 in Health and Disease

(2009) R. Battistutta   CELLULAR AND MOLECULAR LIFE SCIENCES

Rational Modification of the Hierarchy of Intermolecular Interactions in Molecular Crystal Structures by Using Tunable Halogen Bonds

(2009) Guillermo Mínguez Espallargas et al.   CHEMISTRY-A EUROPEAN JOURNAL

Anion coordination and anion-templated assembly under halogen bonding control

(2009) Pierangelo Metrangolo et al.   CRYSTENGCOMM

Properties of halogen atoms for representing intermolecular electrostatic interactions related to halogen bonding and their substituent effects

(2009) Hajime Torii et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Halogen BondingA Novel Interaction for Rational Drug Design?

(2009) Yunxiang Lu et al.   JOURNAL OF MEDICINAL CHEMISTRY

C−X···H Contacts in Biomolecular Systems: How They Contribute to Protein−Ligand Binding Affinity

(2009) Yunxiang Lu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Chlorotrinitromethane and its exceptionally short carbon–chlorine bond

(2009) Michael Göbel et al.   Nature Chemistry

Halogen bonds as orthogonal molecular interactions to hydrogen bonds

(2009) Andrea Regier Voth et al.   Nature Chemistry

Halogen Bonding in Supramolecular Chemistry

(2008) Pierangelo Metrangolo et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Theoretical studies on the nature of bonding in σ-hole complexes

(2008) A. Mohajeri et al.   CHEMICAL PHYSICS LETTERS

Halogen bonded supramolecular complexes and networks

(2008) Kari Rissanen   CRYSTENGCOMM

Homoleptic Selenium Cyanides: Attempted Preparation of Se(CN)4and Redetermination of the Crystal Structure of Se(CN)2

(2008) Thomas M. Klapötke et al.   INORGANIC CHEMISTRY

Simultaneous σ-hole and hydrogen bonding by sulfur- and selenium-containing heterocycles

(2008) Jane S. Murray et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

Halogenated Benzenes Bound within a Non-polar Cavity in T4 Lysozyme Provide Examples of I⋯S and I⋯Se Halogen-bonding

(2008) Lijun Liu et al.   JOURNAL OF MOLECULAR BIOLOGY

Why are dimethyl sulfoxide and dimethyl sulfone such good solvents?

(2008) Timothy Clark et al.   JOURNAL OF MOLECULAR MODELING

Expansion of the σ-hole concept

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

Blue shifts vs red shifts in σ-hole bonding

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

σ-hole bonding between like atoms; a fallacy of atomic charges

(2008) Peter Politzer et al.   JOURNAL OF MOLECULAR MODELING

Understanding the magnitude and origin of bidentate charge-assisted halogen bonds of halo-perfluorocarbons and halo-hydrocarbons with halide anions

(2008) Qiao-Cui Shi et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Halogen/π interaction and cooperativity effect between dihalogen molecules and unsaturated hydrocarbons: An ab initio study

(2008) Lin Xu et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Competition of Hydrogen Bonds and Halogen Bonds in Complexes of Hypohalous Acids with Nitrogenated Bases

(2008) Ibon Alkorta et al.   JOURNAL OF PHYSICAL CHEMISTRY A