Intramolecular interactions in sterically crowded hydrocarbon molecules

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

On the Stability of Cyclophane Derivates Using a Molecular Fragmentation Method

(2016) Oinam Romesh Meitei et al.   CHEMPHYSCHEM

Molecular energies from an incremental fragmentation method

(2016) Oinam Romesh Meitei et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate Intermolecular Potential for the C60 Dimer: The Performance of Different Levels of Quantum Theory

(2016) Dmitry I. Sharapa et al.   Journal of Chemical Theory and Computation

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

Molecular Excitation Energies from Time-Dependent Density Functional Theory Employing Random-Phase Approximation Hessians with Exact Exchange

(2015) Andreas Heßelmann   Journal of Chemical Theory and Computation

Molecular forces, geometries, and frequencies by systematic molecular fragmentation including embedded charges

(2014) Michael A. Collins   JOURNAL OF CHEMICAL PHYSICS

Intermolecular symmetry-adapted perturbation theory study of large organic complexes

(2014) Andreas Heßelmann et al.   JOURNAL OF CHEMICAL PHYSICS

Exploration of zeroth-order wavefunctions and energies as a first step toward intramolecular symmetry-adapted perturbation theory

(2014) Jérôme F. Gonthier et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient self-consistent treatment of electron correlation within the random phase approximation

(2013) Patrick Bleiziffer et al.   JOURNAL OF CHEMICAL PHYSICS

On the Short-Range Behavior of Correlated Pair Functions from the Adiabatic-Connection Fluctuation–Dissipation Theorem of Density-Functional Theory

(2013) Andreas Heßelmann et al.   Journal of Chemical Theory and Computation

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

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

A Simple, Exact Density-Functional-Theory Embedding Scheme

(2012) Frederick R. Manby et al.   Journal of Chemical Theory and Computation

Stable Alkanes Containing Very Long Carbon–Carbon Bonds

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

Systematic fragmentation of large molecules by annihilation

(2012) Michael A. Collins   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

Correlation Energy Expressions from the Adiabatic-Connection Fluctuation–Dissipation Theorem Approach

(2011) János G. Ángyán et al.   Journal of Chemical Theory and Computation

Random-phase approximation correlation methods for molecules and solids

(2011) A. Heßelmann et al.   MOLECULAR PHYSICS

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

Molpro: a general-purpose quantum chemistry program package

(2011) Hans-Joachim Werner et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Branched Alkanes Have Contrasting Stabilities

(2010) Jérôme F. Gonthier et al.   ORGANIC LETTERS

Accurate treatment of nonbonded interactions within systematic molecular fragmentation

(2009) Matthew A. Addicoat et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmark database on isolated small peptides containing an aromatic side chain: comparison between wave function and density functional theory methods and empirical force field

(2008) Haydee Valdes et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS