Characterizing the interplay of Pauli repulsion, electrostatics, dispersion and charge transfer in halogen bonding with energy decomposition analysis

Perspective: Found in translation: Quantum chemical tools for grasping non-covalent interactions

(2017) Ewa Pastorczak et al.   JOURNAL OF CHEMICAL PHYSICS

Natural Bond Orbitals and the Nature of the Hydrogen Bond

(2017) Anthony J. Stone   JOURNAL OF PHYSICAL CHEMISTRY A

Energy decomposition analysis in an adiabatic picture

(2017) Yuezhi Mao et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Computer Modeling of Halogen Bonds and Other σ-Hole Interactions

(2016) Michal H. Kolář et al.   CHEMICAL REVIEWS

The Halogen Bond

(2016) Gabriella Cavallo et al.   CHEMICAL REVIEWS

Halogen Bonding in Organic Synthesis and Organocatalysis

(2016) David Bulfield et al.   CHEMISTRY-A EUROPEAN JOURNAL

Quantitative Assessment of Halogen Bonding Utilizing Vibrational Spectroscopy

(2016) Vytor Oliveira et al.   INORGANIC CHEMISTRY

What is NBO analysis and how is it useful?

(2016) F. Weinhold et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Energy Decomposition Analysis with a Stable Charge-Transfer Term for Interpreting Intermolecular Interactions

(2016) Ka Un Lao et al.   Journal of Chemical Theory and Computation

The intrinsic strength of the halogen bond: electrostatic and covalent contributions described by coupled cluster theory

(2016) Vytor Oliveira et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Halogen Bonding in Supramolecular Chemistry

(2015) Lydia C. Gilday et al.   CHEMICAL REVIEWS

Energy decomposition analysis approaches and their evaluation on prototypical protein–drug interaction patterns

(2015) Maximillian J. S. Phipps et al.   CHEMICAL SOCIETY REVIEWS

An energy decomposition analysis for second-order Møller–Plesset perturbation theory based on absolutely localized molecular orbitals

(2015) Jonathan Thirman et al.   JOURNAL OF CHEMICAL PHYSICS

Polarization contributions to intermolecular interactions revisited with fragment electric-field response functions

(2015) Paul R. Horn et al.   JOURNAL OF CHEMICAL PHYSICS

Mathematical modeling and physical reality in noncovalent interactions

(2015) Peter Politzer et al.   JOURNAL OF MOLECULAR MODELING

Covalency in resonance-assisted halogen bonds demonstrated with cooperativity in N-halo-guanine quartets

(2015) Lando P. Wolters et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Anti-Electrostatic Hydrogen Bonds

(2014) Frank Weinhold et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

What is a hydrogen bond? Resonance covalency in the supramolecular domain

(2014) Frank Weinhold et al.   Chemistry Education Research and Practice

On The Nature of the Halogen Bond

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

Toward Molecular Recognition: Three-Point Halogen Bonding in the Solid State and in Solution

(2014) Stefan H. Jungbauer et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Evidence for Halogen Bond Covalency in Acyclic and Interlocked Halogen-Bonding Receptor Anion Recognition

(2014) Sean W. Robinson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

(2014) Yihan Shao et al.   MOLECULAR 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

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

Halogen Bonding: An Interim Discussion

(2013) Peter Politzer et al.   CHEMPHYSCHEM

Useful lower limits to polarization contributions to intermolecular interactions using a minimal basis of localized orthogonal orbitals: Theory and analysis of the water dimer

(2013) R. Julian Azar et al.   JOURNAL OF CHEMICAL PHYSICS

Unrestricted absolutely localized molecular orbitals for energy decomposition analysis: Theory and applications to intermolecular interactions involving radicals

(2013) Paul R. Horn et al.   JOURNAL OF CHEMICAL PHYSICS

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

Definition of the halogen bond (IUPAC Recommendations 2013)

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

Unexpected trends in halogen-bond based noncovalent adducts

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

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

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

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

What is a hydrogen bond? Mutually consistent theoretical and experimental criteria for characterizing H-bonding interactions

(2012) Frank Weinhold et al.   MOLECULAR PHYSICS

Halogen Bonding versus Hydrogen Bonding: A Molecular Orbital Perspective

(2012) Lando P. Wolters et al.   ChemistryOpen

Charge-transfer and the hydrogen bond: Spectroscopic and structural implications from electronic structure calculations

(2011) Eloy Ramos-Cordoba et al.   FARADAY DISCUSSIONS

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

Energy decomposition analysis based on a block-localized wavefunction and multistate density functional theory

(2011) Yirong Mo et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Directional tendencies of halogen and hydrogen bonds

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

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

Halogen bonding: an electrostatically-driven highly directional noncovalent interaction

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

Electron Donation in the Water-Water Hydrogen Bond

(2008) Rustam Z. Khaliullin et al.   CHEMISTRY-A EUROPEAN JOURNAL

Analysis of charge transfer effects in molecular complexes based on absolutely localized molecular orbitals

(2008) Rustam Z. Khaliullin 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

Blue shifts vs red shifts in σ-hole bonding

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