Substituent Effects on Non-Covalent Interactions with Aromatic Rings: Insights from Computational Chemistry

Taking the Aromaticity out of Aromatic Interactions

(2011) Jacob W. G. Bloom et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Aromatic Rings in Chemical and Biological Recognition: Energetics and Structures

(2011) Laura M. Salonen et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Can Electron-Rich π Systems Bind Anions?

(2011) Inacrist Geronimo et al.   Journal of Chemical Theory and Computation

Quantitative Assessment of Substituent Effects on Cation−π Interactions Using Molecular Electrostatic Potential Topography

(2011) Fareed Bhasha Sayyed et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Unexpected Nonadditivity Effects in Anion−π Complexes

(2011) Carolina Estarellas et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Face-to-Face Arene−Arene Binding Energies: Dominated by Dispersion but Predicted by Electrostatic and Dispersion/Polarizability Substituent Constants

(2011) Michelle Watt et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Local Nature of Substituent Effects in Stacking Interactions

(2011) Steven E. Wheeler   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

On the directionality of anion–π interactions

(2011) Carolina Estarellas et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Quantification of binding affinities of essential sugars with a tryptophan analogue and the ubiquitous role of C–H⋯π interactions

(2011) Manju Kumari et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions

(2011) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Noncovalent interactions in biochemistry

(2011) Kevin E. Riley et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Cation-π and anion-π interactions

(2011) Antonio Frontera et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Density functional theory with London dispersion corrections

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

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

Relevance of Weak Hydrogen Bonds in the Conformation of Organic Compounds and Bioconjugates: Evidence from Recent Experimental Data and High-Levelab InitioMO Calculations

(2010) Osamu Takahashi et al.   CHEMICAL REVIEWS

Molecular balances for quantifying non-covalent interactions

(2010) Ioulia K. Mati et al.   CHEMICAL SOCIETY REVIEWS

On the Reliability of the AMBER Force Field and its Empirical Dispersion Contribution for the Description of Noncovalent Complexes

(2010) Michal Kolář et al.   CHEMPHYSCHEM

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 and Cholesky decomposition approximations in symmetry-adapted perturbation theory: Implementation and application to probe the nature of π-π interactions in linear acenes

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

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

A System-Dependent Density-Based Dispersion Correction

(2010) Stephan N. Steinmann et al.   Journal of Chemical Theory and Computation

Integration Grid Errors for Meta-GGA-Predicted Reaction Energies: Origin of Grid Errors for the M06 Suite of Functionals

(2010) Steven E. Wheeler et al.   Journal of Chemical Theory and Computation

An evaluation of the GLYCAM06 and MM3 force fields, and the PM3-D* molecular orbital method for modelling prototype carbohydrate–aromatic interactions

(2010) Anitha Ramraj et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Optimal π-Stacking Interaction Energies in Parallel-Displaced Aryl/Aryl Dimers are Predicted by the Dimer Heavy Atom Count

(2010) John M. Sanders   JOURNAL OF PHYSICAL CHEMISTRY A

Are Anion/π Interactions Actually a Case of Simple Charge−Dipole Interactions?†

(2010) Steven E. Wheeler et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Substituent Effects in Ion−π Interactions: Fine-Tuning via the Ethynyl Group

(2010) Xavier Lucas et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Probing Substituent Effects in Aryl−Aryl Interactions Using Stereoselective Diels−Alder Cycloadditions

(2010) Steven E. Wheeler et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Modelling the binding of HIV-reverse transcriptase and nevirapine: an assessment of quantum mechanical and force field approaches and predictions of the effect of mutations on binding

(2010) Rajesh K. Raju et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The effects of perfluorination on carbohydrate–π interactions: computational studies of the interaction of benzene and hexafluorobenzene with fucose and cyclodextrin

(2010) Rajesh K. Raju et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Attractive noncovalent interactions in asymmetric catalysis: Links between enzymes and small molecule catalysts

(2010) R. R. Knowles et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Binding Mechanisms in Supramolecular Complexes

(2009) Hans-Jörg Schneider   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Experimental evidence for interactions between anions and electron-deficient aromatic rings

(2009) Orion B. Berryman et al.   CHEMICAL COMMUNICATIONS

π–π Interaction energies in monosubstituted-benzene dimers in parallel- and antiparallel-displaced conformations

(2009) Jung-In Seo et al.   CHEMICAL PHYSICS LETTERS

Molecular Complexes of Simple Anions with Electron-Deficient Arenes: Spectroscopic Evidence for Two Types of Structural Motifs for Anion-Arene Interactions

(2009) Barbara Chiavarino et al.   CHEMISTRY-A EUROPEAN JOURNAL

Anion−π Interactions in Crystal Structures: Commonplace or Extraordinary?

(2009) Benjamin P. Hay et al.   CRYSTAL GROWTH & DESIGN

Hydrogen Bonding and π-Stacking: How Reliable are Force Fields? A Critical Evaluation of Force Field Descriptions of Nonbonded Interactions

(2009) Robert S. Paton et al.   Journal of Chemical Information and Modeling

Oscillations in meta-generalized-gradient approximation potential energy surfaces for dispersion-bound complexes

(2009) Erin R. Johnson et al.   JOURNAL OF CHEMICAL PHYSICS

Semiempirical Quantum Chemical PM6 Method Augmented by Dispersion and H-Bonding Correction Terms Reliably Describes Various Types of Noncovalent Complexes

(2009) Jan Řezáč et al.   Journal of Chemical Theory and Computation

Through-Space Effects of Substituents Dominate Molecular Electrostatic Potentials of Substituted Arenes

(2009) Steven E. Wheeler et al.   Journal of Chemical Theory and Computation

A Transferable H-Bonding Correction for Semiempirical Quantum-Chemical Methods

(2009) Martin Korth et al.   Journal of Chemical Theory and Computation

The Effect of Perfluorination on the Aromaticity of Benzene and Heterocyclic Six-Membered Rings

(2009) Judy I. Wu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Preference for Na+−π Binding over Na+−Dipole Binding in Na+−Arene Interactions

(2009) Michelle Watt et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Counterintuitive Substituent Effect of the Ethynyl Group in Ion−π Interactions

(2009) Xavier Lucas et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Potential Energy Curves for Cation−π Interactions: Off-Axis Configurations Are Also Attractive

(2009) Michael S. Marshall et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Dispersion interactions in density-functional theory

(2009) Erin R. Johnson et al.   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

Substituent Effects in Sandwich Configurations of Multiply Substituted Benzene Dimers Are Not Solely Governed By Electrostatic Control

(2009) Ashley L. Ringer et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Substituent Effects in Cation/π Interactions and Electrostatic Potentials above the Centers of Substituted Benzenes Are Due Primarily to Through-Space Effects of the Substituents

(2009) Steven E. Wheeler et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Origin of substituent effects in edge-to-face aryl–aryl interactions

(2009) Steven E. Wheeler et al.   MOLECULAR PHYSICS

Carbohydrate–aromatic π interactions: a test of density functionals and the DFT-D method

(2009) Rajesh K. Raju et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Cooperativity of π-stacking and hydrogen bonding interactions and substituent effects on X-ben‖pyr⋯H–F complexes

(2009) Ali Ebrahimi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Geometries and stabilities of various configurations of benzene dimer: details of novel V-shaped structure revealed

(2009) T. C. Dinadayalane et al.   STRUCTURAL CHEMISTRY

Density Functionals with Broad Applicability in Chemistry

(2008) Yan Zhao et al.   ACCOUNTS OF CHEMICAL RESEARCH

Predicting face-to-face arene–arene binding energies

(2008) Shana Beg et al.   CHEMICAL PHYSICS LETTERS

What’s New in the Realm of Anion−π Binding Interactions? Putting the Anion−π Interaction in Perspective

(2008) Tiddo J. Mooibroek et al.   CRYSTAL GROWTH & DESIGN

Lone pair–π interactions: a new supramolecular bond?

(2008) Tiddo J. Mooibroek et al.   CRYSTENGCOMM

Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions

(2008) Yan Zhao et al.   Journal of Chemical Theory and Computation

Physical Organic Chemistry on the Brain

(2008) Dennis A. Dougherty   JOURNAL OF ORGANIC CHEMISTRY

Structure-Based Drug Design: Exploring the Proper Filling of Apolar Pockets at Enzyme Active Sites

(2008) Martina Zürcher et al.   JOURNAL OF ORGANIC CHEMISTRY

Substituent Effects in the Benzene Dimer are Due to Direct Interactions of the Substituents with the Unsubstituted Benzene

(2008) Steven E. Wheeler et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The interaction of carbohydrates and amino acids with aromatic systems studied by density functional and semi-empirical molecular orbital calculations with dispersion corrections

(2008) Raman Sharma et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Through-space interactions between parallel-offset arenes at the van der Waals distance: 1,8-diarylbiphenylene syntheses, structure and QM computations

(2008) Franco Cozzi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Experimental and theoretical determination of the accurate interaction energies in benzene–halomethane: the unique nature of the activated CH/π interaction of haloalkanes

(2008) Asuka Fujii et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Fluorine substitution and nonconventional OH⋯π intramolecular bond: high-resolution UV spectroscopy and ab initio calculations of 2-(p-fluorophenyl)ethanol

(2008) Rosen Karaminkov et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Carbohydrate–protein recognition probed by density functional theory and ab initio calculations including dispersive interactions

(2008) Rajesh K. Raju et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Substituent effects in parallel-displaced π–π interactions

(2008) Stephen A. Arnstein et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

CH/π interactions in methane clusters with polycyclic aromatic hydrocarbons

(2008) Seiji Tsuzuki et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Nature and magnitude of aromatic stacking of nucleic acid bases

(2008) Jiří Šponer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Nature and physical origin of CH/π interaction: significant difference from conventional hydrogen bonds

(2008) Seiji Tsuzuki et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Anion-π interactions

(2007) Brandi L. Schottel et al.   CHEMICAL SOCIETY REVIEWS