On the directionality and non-linearity of halogen and hydrogen bonds

Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies

(2014) Trent M. Parker et al.   JOURNAL OF CHEMICAL PHYSICS

On The Nature of the Halogen Bond

(2014) Changwei Wang et al.   Journal of Chemical Theory and Computation

A reduced radial potential energy function for the halogen bond and the hydrogen bond in complexes B⋯XY and B⋯HX, where X and Y are halogen atoms

(2014) Anthony C. Legon   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2014) Michal Kolář et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The halogen bond in thiirane⋯ClF: an example of a Mulliken inner complex

(2014) J. Grant Hill   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Theoretical Insights into the Nature of Halogen Bonding in Prereactive Complexes

(2013) J. Grant Hill et al.   CHEMISTRY-A EUROPEAN JOURNAL

Halogen Bonding: An Interim Discussion

(2013) Peter Politzer et al.   CHEMPHYSCHEM

Halogen Bonds: Benchmarks and Theoretical Analysis

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

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

Definition of the halogen bond (IUPAC Recommendations 2013)

(2013) Gautam R. Desiraju et al.   PURE AND APPLIED CHEMISTRY

Halogen Bonding: Where We Are and Where We Are Going

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

Halogen bonding at work: recent applications in synthetic chemistry and materials science

(2012) Franck Meyer et al.   CRYSTENGCOMM

Halogen bonding (X-bonding): A biological perspective

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

Explicitly Correlated R12/F12 Methods for Electronic Structure

(2011) Liguo Kong et al.   CHEMICAL REVIEWS

Explicitly Correlated Electrons in Molecules

(2011) Christof Hättig et al.   CHEMICAL REVIEWS

Ab initio studies of the properties of some halogen-bonded complexes of ammonia, water, phosphine and hydrogen sulphide

(2011) Ponnadurai Ramasami et al.   Computational and Theoretical Chemistry

Efficient evaluation of triple excitations in symmetry-adapted perturbation theory via second-order Møller–Plesset perturbation theory natural orbitals

(2010) Edward G. Hohenstein et al.   JOURNAL OF CHEMICAL PHYSICS

Density fitting of intramonomer correlation effects in symmetry-adapted perturbation theory

(2010) Edward G. Hohenstein et al.   JOURNAL OF CHEMICAL PHYSICS

The halogen bond: an interim perspective

(2010) Anthony C. Legon   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Halogen bonding: an electrostatically-driven highly directional noncovalent interaction

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

Optimized complementary auxiliary basis sets for explicitly correlated methods: aug-cc-pVnZ orbital basis sets

(2009) Kazim E. Yousaf et al.   CHEMICAL PHYSICS LETTERS

Charge-transfer in Symmetry-Adapted Perturbation Theory

(2009) Anthony J. Stone et al.   CHEMICAL PHYSICS LETTERS

Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets

(2009) J. Grant Hill et al.   JOURNAL OF CHEMICAL PHYSICS

Simplified CCSD(T)-F12 methods: Theory and benchmarks

(2009) Gerald Knizia et al.   JOURNAL OF CHEMICAL PHYSICS

Explicitly correlated RMP2 for high-spin open-shell reference states

(2008) Gerald Knizia 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