London Dispersion in Molecular Chemistry-Reconsidering Steric Effects

Controlling the Subtle Energy Balance in Protic Ionic Liquids: Dispersion Forces Compete with Hydrogen Bonds

(2015) Koichi Fumino et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

The Self-Association of Graphane Is Driven by London Dispersion and Enhanced Orbital Interactions

(2015) Changwei Wang et al.   Journal of Chemical Theory and Computation

Accurate reaction barrier heights of pericyclic reactions: Surprisingly large deviations for the CBS-QB3 composite method and their consequences in DFT benchmark studies

(2015) Amir Karton et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Origins of Stereoselectivity in Intramolecular Aldol Reactions Catalyzed by Cinchona Amines

(2015) Yu-hong Lam et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Minimizing Density Functional Failures for Non-Covalent Interactions Beyond van der Waals Complexes

(2014) Clemence Corminboeuf   ACCOUNTS OF CHEMICAL RESEARCH

Density Functional Theory Based Study of Molecular Interactions, Recognition, Engineering, and Quantum Transport in π Molecular Systems

(2014) Yeonchoo Cho et al.   ACCOUNTS OF CHEMICAL RESEARCH

The Hydrophobic Effect Revisited-Studies with Supramolecular Complexes Imply High-Energy Water as a Noncovalent Driving Force

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

Activation of a carbonyl compound by halogen bonding

(2014) Stefan H. Jungbauer et al.   CHEMICAL COMMUNICATIONS

Structures and Properties of Molecular Torsion Balances to Decipher the Nature of Substituent Effects on the Aromatic Edge-to-Face Interaction

(2014) Haraldur Gardarsson et al.   CHEMISTRY-A EUROPEAN JOURNAL

Understanding the Fundamental Role of π/π, σ/σ, and σ/π Dispersion Interactions in Shaping Carbon-Based Materials

(2014) Mercedes Alonso et al.   CHEMISTRY-A EUROPEAN JOURNAL

Perspective: Fifty years of density-functional theory in chemical physics

(2014) Axel D. Becke   JOURNAL OF CHEMICAL PHYSICS

Nature Utilizes Unusual High London Dispersion Interactions for Compact Membranes Composed of Molecular Ladders

(2014) J. Philipp Wagner et al.   Journal of Chemical Theory and Computation

Why Bistetracenes Are Much Less Reactive Than Pentacenes in Diels–Alder Reactions with Fullerenes

(2014) Yang Cao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Evidence of σ- and π-Dimerization in a Series of Phenalenyls

(2014) Zhongyu Mou et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Rotational Barrier in Phenalenyl Neutral Radical Dimer: Separating Pancake and van der Waals Interactions

(2014) Zhong-hua Cui et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Dispersion Makes the Difference: Bisligated Transition States Found for the Oxidative Addition of Pd(PtBu3)2 to Ar-OSO2R and Dispersion-Controlled Chemoselectivity in Reactions with Pd[P(iPr)(tBu2)]2

(2014) Eirik Lyngvi et al.   ORGANOMETALLICS

The Houk–List transition states for organocatalytic mechanisms revisited

(2014) Alan Armstrong et al.   Chemical Science

Double-hybrid density functionals

(2014) Lars Goerigk et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Dispersion-Driven Conformational Isomerism in σ-Bonded Dimers of Larger Acenes

(2013) Stephan Ehrlich et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Why Do Cycloaddition Reactions Involving C60Prefer [6,6] over [5,6] Bonds?

(2013) Israel Fernández et al.   CHEMISTRY-A EUROPEAN JOURNAL

Linear-scaling symmetry-adapted perturbation theory with scaled dispersion

(2013) Simon A. Maurer et al.   JOURNAL OF CHEMICAL PHYSICS

Interatomic methods for the dispersion energy derived from the adiabatic connection fluctuation-dissipation theorem

(2013) Alexandre Tkatchenko et al.   JOURNAL OF CHEMICAL PHYSICS

Are Bond Critical Points Really Critical for Hydrogen Bonding?

(2013) Joseph R. Lane et al.   Journal of Chemical Theory and Computation

Understanding the Nature of the CH···HC Interactions in Alkanes

(2013) David Danovich et al.   Journal of Chemical Theory and Computation

Exact ligand cone angles

(2013) Jenna A. Bilbrey et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Binding Interactions in Dimers of Phenalenyl and Closed-Shell Analogues

(2013) Brian Kolb et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Correlation Effects on the Relative Stabilities of Alkanes

(2013) William C. McKee et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Equilibrium between a cyclotrisilene and an isolable base adduct of a disilenyl silylene

(2013) Michael J. Cowley et al.   Nature Chemistry

How much do van der Waals dispersion forces contribute to molecular recognition in solution?

(2013) Lixu Yang et al.   Nature Chemistry

Diamondoids: functionalization and subsequent applications of perfectly defined molecular cage hydrocarbons

(2013) Maria A. Gunawan et al.   NEW JOURNAL OF CHEMISTRY

Symmetry-adapted perturbation theory based on density functional theory for noncovalent interactions

(2013) Georg Jansen   Wiley Interdisciplinary Reviews-Computational Molecular Science

Aromatic Interactions as Control Elements in Stereoselective Organic Reactions

(2012) Elizabeth H. Krenske et al.   ACCOUNTS OF CHEMICAL RESEARCH

The Last Globally Stable Extended Alkane

(2012) Nils O. B. Lüttschwager et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

The Development of Bulky Palladium NHC Complexes for the Most-Challenging Cross-Coupling Reactions

(2012) Cory Valente et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Enantiomerically enriched trans-diols from alkenes in one pot: a multicatalyst approach

(2012) Radim Hrdina et al.   CHEMICAL COMMUNICATIONS

A highly active and site selective indium catalyst for lactide polymerization

(2012) Dinesh C. Aluthge et al.   CHEMICAL COMMUNICATIONS

Experimental Support for the Role of Dispersion Forces in Aromatic Interactions

(2012) Carlos F. R. A. C. Lima et al.   CHEMISTRY-A EUROPEAN JOURNAL

tBu or not tBu?

(2012) Sten O. Nilsson Lill et al.   CHEMISTRY-A EUROPEAN JOURNAL

Effect of Dispersion on the Structure and Dynamics of the Ionic Liquid 1-Ethyl-3-methylimidazolium Thiocyanate

(2012) Alfonso S. Pensado et al.   CHEMPHYSCHEM

Hydrogen-Bonding Thiourea Organocatalysts: The Privileged 3,5-Bis(trifluoromethyl)phenyl Group

(2012) Katharina M. Lippert et al.   EUROPEAN JOURNAL OF ORGANIC CHEMISTRY

Evolution of asymmetric organocatalysis: multi- and retrocatalysis

(2012) Raffael C. Wende et al.   GREEN CHEMISTRY

Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory

(2012) Jiří Klimeš et al.   JOURNAL OF CHEMICAL PHYSICS

Performance of Non-Local and Atom-Pairwise Dispersion Corrections to DFT for Structural Parameters of Molecules with Noncovalent Interactions

(2012) Waldemar Hujo et al.   Journal of Chemical Theory and Computation

Effects of Dispersion in Density Functional Based Quantum Mechanical/Molecular Mechanical Calculations on Cytochrome P450 Catalyzed Reactions

(2012) Richard Lonsdale et al.   Journal of Chemical Theory and Computation

Why the Standard B3LYP/6-31G* Model Chemistry Should Not Be Used in DFT Calculations of Molecular Thermochemistry: Understanding and Correcting the Problem

(2012) Holger Kruse et al.   JOURNAL OF ORGANIC CHEMISTRY

Infrared Laser Spectroscopy of Mass-Selected Carbocations

(2012) Michael A. Duncan   JOURNAL OF PHYSICAL CHEMISTRY A

Theoretical Prediction of Selectivity in Kinetic Resolution of Secondary Alcohols Catalyzed by Chiral DMAP Derivatives

(2012) Evgeny Larionov et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A Benchmark Comparison of σ/σ and π/π Dispersion: the Dimers of Naphthalene and Decalin, and Coronene and Perhydrocoronene

(2012) Tomasz Janowski et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Dispersion Energy Enforced Dimerization of a Cyclic Disilylated Plumbylene

(2012) Henning Arp et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Stable Alkanes Containing Very Long Carbon–Carbon Bonds

(2012) Andrey A. Fokin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Catalysis in tight spaces

(2012) Noah Z. Burns et al.   NATURE

Asymmetric spiroacetalization catalysed by confined Brønsted acids

(2012) Ilija Čorić et al.   NATURE

Rethinking the term “pi-stacking”

(2012) Chelsea R. Martinez et al.   Chemical Science

Spin-component-scaled electron correlation methods

(2012) Stefan Grimme et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

σ-Holes

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

Dispersion and Back-Donation Gives Tetracoordinate [Pd(PPh3)4]

(2011) Mårten S. G. Ahlquist et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Steric Crowding Can Stabilize a Labile Molecule: Solving the Hexaphenylethane Riddle

(2011) Stefan Grimme et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Selectivity in DNA replication. Interplay of steric shape, hydrogen bonds, π-stacking and solvent effects

(2011) Jordi Poater et al.   CHEMICAL COMMUNICATIONS

Quantum Mechanical Investigations of Organocatalysis: Mechanisms, Reactivities, and Selectivities

(2011) Paul Ha-Yeon Cheong et al.   CHEMICAL REVIEWS

On the Importance of the Dispersion Energy for the Thermodynamic Stability of Molecules

(2011) Stefan Grimme et al.   CHEMPHYSCHEM

Comprehensive Benchmarking of a Density-Dependent Dispersion Correction

(2011) Stephan N. Steinmann et al.   Journal of Chemical Theory and Computation

NCIPLOT: A Program for Plotting Noncovalent Interaction Regions

(2011) Julia Contreras-García et al.   Journal of Chemical Theory and Computation

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Dispersion Corrections Essential for the Study of Chemical Reactivity in Fullerenes

(2011) Sílvia Osuna et al.   JOURNAL OF PHYSICAL CHEMISTRY A

σ/σ- and π/π-Interactions Are Equally Important: Multilayered Graphanes

(2011) Andrey A. Fokin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Overcoming lability of extremely long alkane carbon–carbon bonds through dispersion forces

(2011) Peter R. Schreiner et al.   NATURE

Dihydrogen contacts in alkanes are subtle but not faint

(2011) Jorge Echeverría et al.   Nature Chemistry

C–H Bond Arylations and Benzylations on Oxazol(in)es with a Palladium Catalyst of a Secondary Phosphine Oxide

(2011) Lutz Ackermann et al.   ORGANIC LETTERS

Experimental and theoretical determination of the accurate CH/π interaction energies in benzene–alkane clusters: correlation between interaction energy and polarizability

(2011) Asuka Fujii et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The CH/π hydrogen bond in chemistry. Conformation, supramolecules, optical resolution and interactions involving carbohydrates

(2011) Motohiro Nishio   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2011) Yirong Mo 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

Explicitly correlated electronic structure theory from R12/F12 ansätze

(2011) Seiichiro Ten-no et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Symmetry-adapted perturbation theory of intermolecular forces

(2011) Krzysztof Szalewicz   Wiley Interdisciplinary Reviews-Computational Molecular Science

Wavefunction methods for noncovalent interactions

(2011) Edward G. Hohenstein et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Density functional theory with London dispersion corrections

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

1H DOSY Spectra of Ligands for Highly Enantioselective Reactions-A Fast and Simple NMR Method to Optimize Catalytic Reaction Conditions

(2010) Katrin Schober et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Johannes Diderik van der Waals: A Pioneer in the Molecular Sciences and Nobel Prize Winner in 1910

(2010) Kwong-Tin Tang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Photogeneration of Octacene and Nonacene

(2010) Christina Tönshoff et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Synthesis of 1,8-di(1-adamantyl)naphthalenes as single enantiomers stable at ambient temperatures

(2010) Haruo Aikawa et al.   CHEMICAL COMMUNICATIONS

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

Experimental and Theoretical Conformational Analysis of 5-Benzylimidazolidin-4-one Derivatives - a ‘Playground’ for Studying Dispersion Interactions and a ‘Windshield-Wiper’ Effect in Organocatalysis

(2010) Dieter Seebach et al.   HELVETICA CHIMICA ACTA

The Crucial Role of Dispersion in the Cohesion of Nonbridged Binuclear Os → Cr and Os → W Adducts

(2010) Stefan Grimme et al.   INORGANIC CHEMISTRY

Nonlocal van der Waals density functional: The simpler the better

(2010) Oleg A. Vydrov 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

van der Waals Interactions in Molecular Assemblies from First-Principles Calculations

(2010) Yan Li et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Revealing Noncovalent Interactions

(2010) Erin R. Johnson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Chirality influence on the aggregation of methyl mandelate

(2010) Merwe Albrecht et al.   NEW JOURNAL OF CHEMISTRY

n-Alkane Isodesmic Reaction Energy Errors in Density Functional Theory Are Due to Electron Correlation Effects

(2010) Stefan Grimme   ORGANIC LETTERS

Origin of Stereoselectivity in the (4 + 3) Cycloadditions of Chiral Alkoxy Siloxyallyl Cations with Furan

(2010) Elizabeth H. Krenske et al.   ORGANIC LETTERS

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

Asymmetric Cooperative Catalysis of Strong Bronsted Acid-Promoted Reactions Using Chiral Ureas

(2010) H. Xu et al.   SCIENCE

Stereoselectivity in oxyallyl–furan (4 + 3) cycloadditions: control of intermediate conformations and dispersive stabilisation in cycloadditions involving oxazolidinone auxiliaries

(2010) Elizabeth H. Krenske et al.   Chemical Science

Accurate Theoretical Chemistry with Coupled Pair Models

(2009) Frank Neese et al.   ACCOUNTS OF CHEMICAL RESEARCH

Organocatalytic reactions in water

(2009) Monika Raj et al.   CHEMICAL COMMUNICATIONS

(Thio)urea organocatalysis—What can be learnt from anion recognition?

(2009) Zhiguo Zhang et al.   CHEMICAL SOCIETY REVIEWS

The Folly of Protobranching: Turning Repulsive Interactions into Attractive Ones and Rewriting the Strain/Stabilization Energies of Organic Chemistry

(2009) Scott Gronert   CHEMISTRY-A EUROPEAN JOURNAL

Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis

(2009) Frank Neese et al.   JOURNAL OF CHEMICAL PHYSICS

An Assessment of Theoretical Methods for Nonbonded Interactions: Comparison to Complete Basis Set Limit Coupled-Cluster Potential Energy Curves for the Benzene Dimer, the Methane Dimer, Benzene−Methane, and Benzene−H2S†

(2009) C. David Sherrill et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Comparative Analysis of the Multicenter, Long Bond in [TCNE]·−and Phenalenyl Radical Dimers: A Unified Description of Multicenter, Long Bonds

(2009) Fernando Mota et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Synthesis, Stability, and Photochemistry of Pentacene, Hexacene, and Heptacene: A Matrix Isolation Study

(2009) Rajib Mondal et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Nonlocal van der Waals Density Functional Made Simple

(2009) Oleg A. Vydrov et al.   PHYSICAL REVIEW LETTERS

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Palladium-Catalyzed Suzuki−Miyaura Cross-Coupling Reactions Employing Dialkylbiaryl Phosphine Ligands

(2008) Ruben Martin et al.   ACCOUNTS OF CHEMICAL RESEARCH

Density Functionals with Broad Applicability in Chemistry

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

Enantioselective Kinetic Resolution oftrans-Cycloalkane-1,2-diols

(2008) Christian E. Müller et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Chirality Recognition between Neutral Molecules in the Gas Phase

(2008) Anne Zehnacker et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Do Special Noncovalent π–π Stacking Interactions Really Exist?

(2008) Stefan Grimme   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

A General Synthesis of Diarylketones by Means of a Three-Component Cross-Coupling of Aryl and Heteroaryl Bromides, Carbon Monoxide, and Boronic acids

(2008) Helfried Neumann et al.   CHEMISTRY-A EUROPEAN JOURNAL

N,N-Dimethylaminopropylsilane: A Case Study on the Nature of Weak Intramolecular Si⋅⋅⋅N Interactions

(2008) Michael Hagemann et al.   CHEMISTRY-A EUROPEAN JOURNAL

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

Assessment of the Performance of the M05−2X and M06−2X Exchange-Correlation Functionals for Noncovalent Interactions in Biomolecules

(2008) Edward G. Hohenstein et al.   Journal of Chemical Theory and Computation

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

Temperature-Dependent Interconversion of Phosphoramidite−Cu Complexes Detected by Combined Diffusion Studies,31P NMR, and Low-Temperature NMR Spectroscopy

(2008) Katrin Schober et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Water-Mediated Catalyst Preactivation: An Efficient Protocol for C−N Cross-Coupling Reactions

(2008) Brett P. Fors et al.   ORGANIC LETTERS

Synthesis and Crystal Structure of Palladium(0) and Arylpalladium(II) Bromide Complexes of CataCXium A

(2008) Alexey G. Sergeev et al.   ORGANOMETALLICS

Analysis of non-covalent interactions in (bio)organic molecules using orbital-partitioned localized MP2

(2008) Stefan Grimme et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A Stable Silicon(0) Compound with a Si=Si Double Bond

(2008) Y. Wang et al.   SCIENCE

Diamonds are a Chemist's Best Friend: Diamondoid Chemistry Beyond Adamantane

(2007) Hartmut Schwertfeger et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION