London Dispersion Helps Refine Steric A-Values: Dispersion Energy Donor Scales

Dispersion‐Bound Isolated Dimers in the Gas Phase: Observation of the Shortest Intermolecular C–H•••H–C Distance via Stimulated Raman Spectroscopy

(2021) Dominique Maué et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

London Dispersion Helps Refine Steric A-Values: The Halogens

(2021) Ephrath Solel et al.   JOURNAL OF ORGANIC CHEMISTRY

Understanding the Nature and Properties of Hydrogen–Hydrogen Bonds: The Stability of a Bulky Phosphatetrahedrane as a Case Study

(2021) Martin-Louis Y. Riu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

3× Axial vs 3× Equatorial: The ΔGGA Value Is a Robust Computational Measure of Substituent Steric Effects

(2021) Aidan W. McFord et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Selective Ortho Functionalization of Adamantylarenes enabled by Dispersion and an Air-Stable Pd(I) Dimer

(2020) Indrek Kalvet et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Unveiling the Delicate Balance of Steric and Dispersion Interactions in Organocatalysis Using High-Level Computational Methods

(2020) Diana Yepes et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

An Update on Multiple Bonding between Heavier Main Group Elements: The Importance of Pauli Repulsion, Charge-Shift Character, and London Dispersion Force Effects

(2020) Philip P. Power   ORGANOMETALLICS

How Big is the Pinacol Boronic Ester as a Substituent?

(2020) Valerio Fasano et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

The Size‐Accelerated Kinetic Resolution of Secondary Alcohols

(2020) Hendrik Zipse et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Quantification of Non‐covalent Interactions in Azide‐Pnictogen, ‐Chalcogen, and ‐Halogen Contacts

(2020) Markus Bursch et al.   CHEMISTRY-A EUROPEAN JOURNAL

Developing Computer Resources to Automate Analysis of Students’ Explanations of London Dispersion Forces

(2020) Keenan Noyes et al.   JOURNAL OF CHEMICAL EDUCATION

London Dispersion Rather than Steric Hindrance Determines the Enantioselectivity of the Corey‐Bakshi‐Shibata Reduction

(2020) Christian Eschmann et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Intramolecular London Dispersion Interactions Do Not Cancel in Solution

(2020) Jan M. Schümann et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Conformational Effects on Physical-Organic Descriptors: The Case of Sterimol Steric Parameters

(2019) Alexandre V. Brethomé et al.   ACS Catalysis

A Universal Quantitative Descriptor of Dispersive Interaction Potential

(2019) Robert Pollice et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

A generally applicable atomic-charge dependent London dispersion correction

(2019) Eike Caldeweyher et al.   JOURNAL OF CHEMICAL PHYSICS

Dispersion Forces: Neither Fluctuating Nor Dispersing

(2019) Donald G. Truhlar   JOURNAL OF CHEMICAL EDUCATION

Investigating Student Understanding of London Dispersion Forces: A Longitudinal Study

(2019) Keenan Noyes et al.   JOURNAL OF CHEMICAL EDUCATION

New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community

(2019) Benjamin P. Pritchard et al.   Journal of Chemical Information and Modeling

HFLD: A Nonempirical London Dispersion-Corrected Hartree–Fock Method for the Quantification and Analysis of Noncovalent Interaction Energies of Large Molecular Systems

(2019) Ahmet Altun et al.   Journal of Chemical Theory and Computation

Size-dependent rate acceleration in the silylation of secondary alcohols: the bigger the faster

(2018) Marta Marin-Luna et al.   Chemical Science

Understanding and Quantifying London Dispersion Effects in Organometallic Complexes

(2018) Markus Bursch et al.   ACCOUNTS OF CHEMICAL RESEARCH

The Direct Conversion of α-Hydroxyketones to Alkynes

(2018) Francesca Ghiringhelli et al.   JOURNAL OF ORGANIC CHEMISTRY

Extension of the D3 dispersion coefficient model

(2017) Eike Caldeweyher et al.   JOURNAL OF CHEMICAL PHYSICS

London Dispersion Enables the Shortest Intermolecular Hydrocarbon H···H Contact

(2017) Sören Rösel et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Sizing the role of London dispersion in the dissociation of all-meta tert-butyl hexaphenylethane

(2017) Sören Rösel et al.   Chemical Science

London dispersion forces in sterically crowded inorganic and organometallic molecules

(2017) David J. Liptrot et al.   Nature Reviews Chemistry

Dispersion-Corrected Mean-Field Electronic Structure Methods

(2016) Stefan Grimme et al.   CHEMICAL REVIEWS

Decomposition of Intermolecular Interaction Energies within the Local Pair Natural Orbital Coupled Cluster Framework

(2016) Wolfgang B. Schneider et al.   Journal of Chemical Theory and Computation

Assessing the attractive/repulsive force balance in axial cyclohexane C-Hax···Yaxcontacts: A combined computational analysis in monosubstituted cyclohexanes

(2016) Carlos Silva Lopez et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Multimetallic catalysed radical oxidative C(sp3)–H/C(sp)–H cross-coupling between unactivated alkanes and terminal alkynes

(2016) Shan Tang et al.   Nature Communications

London Dispersion in Molecular Chemistry-Reconsidering Steric Effects

(2015) J. Philipp Wagner et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Communication: Practical intramolecular symmetry adapted perturbation theory via Hartree-Fock embedding

(2015) Robert M. Parrish et al.   JOURNAL OF CHEMICAL PHYSICS

London Dispersion Decisively Contributes to the Thermodynamic Stability of Bulky NHC-Coordinated Main Group Compounds

(2015) J. Philipp Wagner et al.   Journal of Chemical Theory and Computation

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

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

Natural triple excitations in local coupled cluster calculations with pair natural orbitals

(2013) Christoph Riplinger et al.   JOURNAL OF CHEMICAL PHYSICS

Stable Alkanes Containing Very Long Carbon–Carbon Bonds

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

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

(2011) Stefan Grimme et al.   CHEMPHYSCHEM

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

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Use of Solution-Phase Vibrational Frequencies in Continuum Models for the Free Energy of Solvation

(2011) Raphael F. Ribeiro et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

(2011) Peter R. Schreiner et al.   NATURE

Symmetry-adapted perturbation theory of intermolecular forces

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

Density functional theory with London dispersion corrections

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

The ORCA program system

(2011) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

Applications and validations of the Minnesota density functionals

(2010) Yan Zhao et al.   CHEMICAL PHYSICS LETTERS

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

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

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Conformational properties of six-membered heterocycles: accurate relative energy differences with DFT, the importance of dispersion interactions and silicon substitution effects

(2009) Ragnar Bjornsson et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2008) Y. Wang et al.   SCIENCE