High-Level Ab Initio Calculations of Intermolecular Interactions: Heavy Main-Group Element π-Interactions

Software update: the ORCA program system, version 4.0

(2017) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular 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

Experimental and Theoretical Determination of Dissociation Energies of Dispersion-Dominated Aromatic Molecular Complexes

(2016) Jann A. Frey et al.   CHEMICAL REVIEWS

Understanding the Role of Dispersion in Frustrated Lewis Pairs and Classical Lewis Adducts: A Domain-Based Local Pair Natural Orbital Coupled Cluster Study

(2016) Giovanni Bistoni et al.   CHEMISTRY-A EUROPEAN JOURNAL

Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory

(2016) Christoph Riplinger et al.   JOURNAL OF CHEMICAL PHYSICS

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

1,4-Bis-Dipp/Mes-1,2,4-Triazolylidenes: Carbene Catalysts That Efficiently Overcome Steric Hindrance in the Redox Esterification of α- and β-Substituted α,β-Enals

(2016) Veera Reddy Yatham et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

London Dispersion in Molecular Chemistry-Reconsidering Steric Effects

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

The origins of the directionality of noncovalent intermolecular interactions#

(2015) Changwei Wang et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

To π or not to π – how does methanol dock onto anisole?

(2015) Matthias Heger et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

An efficient and near linear scaling pair natural orbital based local coupled cluster method

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

Halogen bonding and other σ-hole interactions: a perspective

(2013) Peter Politzer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

σ-Holes

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

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

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

Efficient and accurate local single reference correlation methods for high-spin open-shell molecules using pair natural orbitals

(2011) Andreas Hansen et al.   JOURNAL OF CHEMICAL PHYSICS

Effect of the damping function in dispersion corrected density functional theory

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

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

(2011) Peter R. Schreiner et al.   NATURE

Structures of protonated benzene dimer and intermolecular interaction decomposition via symmetry-adapted perturbation theory

(2011) Heather M. Jaeger et al.   Computational and Theoretical Chemistry

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

The ORCA program system

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

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

Weak Molecular Interactions Studied with Parallel Implementations of the Local Pair Natural Orbital Coupled Pair and Coupled Cluster Methods

(2010) Dimitrios G. Liakos et al.   Journal of Chemical Theory and Computation

Accurate Theoretical Chemistry with Coupled Pair Models

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

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

Bismuth−Arene π-Interaction: A Combined Experimental and Theoretical Approach

(2009) Alexander A. Auer et al.   ORGANOMETALLICS