The many faces of halogen bonding: a review of theoretical models and methods

Cooperative Effects and Optimal Halogen Bonding Motifs for Self-Assembling Systems

(2014) Xin Cindy Yan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Modeling Organochlorine Compounds and the σ-Hole Effect Using a Polarizable Multipole Force Field

(2014) Xiaojiao Mu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

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

Tetrel-Bonding Interaction: Rediscovered Supramolecular Force?

(2013) Antonio Bauzá et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

On the performance of the semiempirical quantum mechanical PM6 and PM7 methods for noncovalent interactions

(2013) Jiří Hostaš et al.   CHEMICAL PHYSICS LETTERS

Experimental and Computational Probes of the Nature of Halogen Bonding: Complexes of Bromine-Containing Molecules with Bromide Anions

(2013) Sergiy V. Rosokha et al.   CHEMISTRY-A EUROPEAN JOURNAL

Charge-Assisted Halogen Bonding: Donor-Acceptor Complexes with Variable Ionicity

(2013) Julien Lieffrig et al.   CHEMISTRY-A EUROPEAN JOURNAL

MP2.5 and MP2.X: Approaching CCSD(T) Quality Description of Noncovalent Interaction at the Cost of a Single CCSD Iteration

(2013) Robert Sedlak et al.   CHEMPHYSCHEM

Halogen Bonding: An Interim Discussion

(2013) Peter Politzer et al.   CHEMPHYSCHEM

Parametrization of the SCC-DFTB Method for Halogens

(2013) Tomáš Kubař et al.   Journal of Chemical Theory and Computation

Halogen Bonds: Benchmarks and Theoretical Analysis

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

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

On the Reliability of Pure and Hybrid DFT Methods for the Evaluation of Halogen, Chalcogen, and Pnicogen Bonds Involving Anionic and Neutral Electron Donors

(2013) Antonio Bauzá et al.   Journal of Chemical Theory and Computation

Corrected small basis set Hartree-Fock method for large systems

(2013) Rebecca Sure et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A polarizable ellipsoidal force field for halogen bonds

(2013) Likai Du et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Halogen bonds with benzene: An assessment of DFT functionals

(2013) Alessandra Forni et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A knowledge-based halogen bonding scoring function for predicting protein-ligand interactions

(2013) Yingtao Liu et al.   JOURNAL OF MOLECULAR MODELING

Conformational Equilibria in Butane-1,4-diol: A Benchmark of a Prototypical System with Strong Intramolecular H-bonds

(2013) Sebastian Kozuch et al.   JOURNAL OF PHYSICAL CHEMISTRY A

What Can We Learn about Dispersion from the Conformer Surface of n-Pentane?

(2013) Jan M. L. Martin   JOURNAL OF PHYSICAL CHEMISTRY A

Are Halogen Bonded Structures Electrostatically Driven?

(2013) Anthony J. Stone   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Hydrogen and halogen bonds are ruled by the same mechanisms

(2013) Sławomir J. Grabowski   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

On the directionality of halogen bonding

(2013) Stefan M. Huber et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Halogen bonding and other σ-hole interactions: a perspective

(2013) Peter Politzer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The relative roles of electrostatics and dispersion in the stabilization of halogen bonds

(2013) Kevin E. Riley et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Multidentate Halogen-Bond Donors as Lewis Acidic Activators or Catalysts in Halide Abstraction Reactions

(2013) Stefan Huber et al.   SYNLETT

Unexpected trends in halogen-bond based noncovalent adducts

(2012) Stefan M. Huber et al.   CHEMICAL COMMUNICATIONS

Plugging the explicit σ-holes in molecular docking

(2012) Michal Kolář et al.   CHEMICAL COMMUNICATIONS

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

(2012) Upendra Adhikari et al.   CHEMICAL PHYSICS LETTERS

Halogen bonding in solution

(2012) Máté Erdélyi   CHEMICAL SOCIETY REVIEWS

Halogen bonding in solution: thermodynamics and applications

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

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 for rational drug design and new drug discovery

(2012) Yunxiang Lu et al.   Expert Opinion on Drug Discovery

Scalable Anisotropic Shape and Electrostatic Models for Biological Bromine Halogen Bonds

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

Intricacies of Describing Weak Interactions Involving Halogen Atoms within Density Functional Theory

(2012) Manuel Doemer et al.   Journal of Chemical Theory and Computation

Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules

(2012) Jan Řezáč et al.   Journal of Chemical Theory and Computation

CCSD[T] Describes Noncovalent Interactions Better than the CCSD(T), CCSD(TQ), and CCSDT Methods

(2012) Jan Řezáč 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

Principles and Applications of Halogen Bonding in Medicinal Chemistry and Chemical Biology

(2012) Rainer Wilcken et al.   JOURNAL OF MEDICINAL CHEMISTRY

Correlations between Computation and Experimental Thermodynamics of Halogen Bonding

(2012) Michael G. Chudzinski et al.   JOURNAL OF ORGANIC CHEMISTRY

Nature of a Hydride–Halogen Bond. A SAPT-, QTAIM-, and NBO-Based Study

(2012) Mirosław Jabłoński et al.   JOURNAL OF PHYSICAL CHEMISTRY A

AMBER Empirical Potential Describes the Geometry and Energy of Noncovalent Halogen Interactions Better than Advanced Semiempirical Quantum Mechanical Method PM6-DH2X

(2012) Mahmoud A. A. Ibrahim   JOURNAL OF PHYSICAL CHEMISTRY B

σ-Holes

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

Halogen Bonding versus Hydrogen Bonding: A Molecular Orbital Perspective

(2012) Lando P. Wolters et al.   ChemistryOpen

A halogen-bonding correction for the semiempirical PM6 method

(2011) Jan Řezáč et al.   CHEMICAL PHYSICS LETTERS

Explicitly Correlated Electrons in Molecules

(2011) Christof Hättig et al.   CHEMICAL REVIEWS

Halogen bonding in halocarbon–protein complexes: a structural survey

(2011) Emilio Parisini et al.   CHEMICAL SOCIETY REVIEWS

Telomere Structure and Stability: Covalency in Hydrogen Bonds, Not Resonance Assistance, Causes Cooperativity in Guanine Quartets

(2011) Célia Fonseca Guerra et al.   CHEMISTRY-A EUROPEAN JOURNAL

Pnicogen Bonds: A New Molecular Linker?

(2011) Stefan Zahn et al.   CHEMISTRY-A EUROPEAN JOURNAL

Basis set convergence of explicitly correlated double-hybrid density functional theory calculations

(2011) Amir Karton et al.   JOURNAL OF CHEMICAL PHYSICS

Advanced Corrections of Hydrogen Bonding and Dispersion for Semiempirical Quantum Mechanical Methods

(2011) Jan Řezáč 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

Semiempirical Quantum Mechanical Method PM6-DH2X Describes the Geometry and Energetics of CK2-Inhibitor Complexes Involving Halogen Bonds Well, While the Empirical Potential Fails

(2011) Petr Dobeš et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Halogen bonding in ligand–receptor systems in the framework of classical force fields

(2011) Stefano Rendine et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

DSD-PBEP86: in search of the best double-hybrid DFT with spin-component scaled MP2 and dispersion corrections

(2011) Sebastian Kozuch et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Density functional theory with London dispersion corrections

(2011) Stefan Grimme   Wiley Interdisciplinary Reviews-Computational Molecular Science

Halogen bonding: A lump–hole interaction

(2010) Keiamars Eskandari et al.   CHEMICAL PHYSICS LETTERS

Halogen bonding: a general route in anion recognition and coordination

(2010) Gabriella Cavallo et al.   CHEMICAL SOCIETY REVIEWS

Twenty-five years of Sanibel symposia: A brief historic and scientific survey

(2010) Per-Olov Löwdin   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

Thermodynamics of Halogen Bonding in Solution: Substituent, Structural, and Solvent Effects

(2010) Mohammed G. Sarwar et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Competition between hydrogen bond and halogen bond in complexes of formaldehyde with hypohalous acids

(2010) Qingzhong Li et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Scoring functions and their evaluation methods for protein–ligand docking: recent advances and future directions

(2010) Sheng-You Huang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Spin-component scaled coupled-clusters singles and doubles optimized towards calculation of noncovalent interactions

(2010) Michal Pitoňák et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Halogen versus halide electronic structure

(2010) Willem-Jan van Zeist et al.   Science China-Chemistry

Non-covalent interactions between iodo-perfluorocarbons and hydrogen bond acceptors

(2009) Rafel Cabot et al.   CHEMICAL COMMUNICATIONS

Scaled MP3 Non-Covalent Interaction Energies Agree Closely with Accurate CCSD(T) Benchmark Data

(2009) Michal Pitoňák et al.   CHEMPHYSCHEM

Halogen bonding: Recent advances

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

Beryllium Bonds, Do They Exist?

(2009) Manuel Yáñez et al.   Journal of Chemical Theory and Computation

Halogen BondingA Novel Interaction for Rational Drug Design?

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

Chalcogen Bond: A Sister Noncovalent Bond to Halogen Bond

(2009) Weizhou Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

An unconventional halogen bond with carbene as an electron donor: An ab initio study

(2008) Qingzhong Li et al.   CHEMICAL PHYSICS LETTERS

Improvement of the coupled-cluster singles and doubles method via scaling same- and opposite-spin components of the double excitation correlation energy

(2008) Tait Takatani et al.   JOURNAL OF CHEMICAL PHYSICS

Systematic optimization of long-range corrected hybrid density functionals

(2008) Jeng-Da Chai et al.   JOURNAL OF CHEMICAL PHYSICS

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

Ab initiocalculations on halogen-bonded complexes and comparison with density functional methods

(2008) Yun-Xiang Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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