Halogen bonds with benzene: An assessment of DFT functionals

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 Bonds: Benchmarks and Theoretical Analysis

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

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 Interactions with π Systems: CCSD(T), MP2, and DFT Calculations

(2012) Alessandra Forni et al.   CHEMPHYSCHEM

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

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

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

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

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

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

Is Organic Fluorine Really “Not” Polarizable?

(2011) Deepak Chopra   CRYSTAL GROWTH & DESIGN

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

(2011) Pierangelo Metrangolo et al.   CRYSTENGCOMM

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

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

The Accuracy of Density Functional Theory in the Description of Cation−π and π–Hydrogen Bond Interactions

(2011) Ana Rute Neves et al.   Journal of Chemical Theory and Computation

S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures

(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

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

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

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

MP2.X: a generalized MP2.5 method that produces improved binding energies with smaller basis sets

(2011) Kevin E. Riley et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories

(2010) Kevin E. Riley et al.   CHEMICAL REVIEWS

Comparative Study of Selected Wave Function and Density Functional Methods for Noncovalent Interaction Energy Calculations Using the Extended S22 Data Set

(2010) Lucie Gráfová et al.   Journal of Chemical Theory and Computation

A Medicinal Chemist’s Guide to Molecular Interactions

(2010) Caterina Bissantz et al.   JOURNAL OF MEDICINAL CHEMISTRY

Dispersion dominated halogen–π interactions: energies and locations of minima

(2010) Hannes G. Wallnoefer et al.   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

Evidence for CCl/CBr⋅⋅⋅π Interactions as an Important Contribution to Protein-Ligand Binding Affinity

(2009) Hans Matter et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Halogen BondingA Novel Interaction for Rational Drug Design?

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

Topological analysis of aromatic halogen/hydrogen bonds by electron charge density and electrostatic potentials

(2009) Darío J. R. Duarte et al.   JOURNAL OF MOLECULAR MODELING

Evaluation of true energy of halogen bonding in the crystals of halogen derivatives of trityl alcohol

(2008) Oleg V. Shishkin   CHEMICAL PHYSICS LETTERS

Systematic optimization of long-range corrected hybrid density functionals

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

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

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

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

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

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

CHEMISTRY: Halogen Versus Hydrogen

(2008) P. Metrangolo et al.   SCIENCE