Quasi-relativistic two-component computations of intermolecular dispersion energies

Coupled cluster study of spectroscopic constants of ground states of heavy rare gas dimers with spin–orbit interaction

(2016) Zhe-Yan Tu et al.   CHEMICAL PHYSICS LETTERS

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

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

Accurate dissociation energies of two isomers of the 1-naphthol⋅cyclopropane complex

(2016) Surajit Maity et al.   JOURNAL OF CHEMICAL PHYSICS

Description of spin–orbit coupling in excited states with two-component methods based on approximate coupled-cluster theory

(2015) Katharina Krause et al.   JOURNAL OF CHEMICAL PHYSICS

A theoretical benchmark study of the spectroscopic constants of the very heavy rare gas dimers

(2015) Avijit Shee et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Relativistic Prolapse-Free Gaussian Basis Set of Quadruple-ζ Quality: (aug-)RPF-4Z. I. The s- and p-Block Elements

(2014) Tiago Quevedo Teodoro et al.   Journal of Chemical Theory and Computation

An efficient implementation of two-component relativistic exact-decoupling methods for large molecules

(2013) Daoling Peng et al.   JOURNAL OF CHEMICAL PHYSICS

Implementation of Two-Component Time-Dependent Density Functional Theory in TURBOMOLE

(2013) Michael Kühn et al.   Journal of Chemical Theory and Computation

Describing Noncovalent Interactions beyond the Common Approximations: How Accurate Is the “Gold Standard,” CCSD(T) at the Complete Basis Set Limit?

(2013) Jan Řezáč et al.   Journal of Chemical Theory and Computation

Turbomole

(2013) Filipp Furche et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

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

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

Segmented contracted basis sets for atoms H through Xe: Sapporo-(DK)-nZP sets (n = D, T, Q)

(2012) Takeshi Noro et al.   THEORETICAL CHEMISTRY ACCOUNTS

Aurophilic attractions between a closed-shell molecule and a gold cluster

(2011) Pekka Pyykkö et al.   FARADAY DISCUSSIONS

Aurophilic Interactions from Wave Function, Symmetry-Adapted Perturbation Theory, and Rangehybrid Approaches

(2011) Ru-Fen Liu 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

Recent advances and perspectives in four-component Dirac–Kohn–Sham calculations

(2011) Leonardo Belpassi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Symmetry-adapted perturbation theory of intermolecular forces

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

Second-order electron-correlation and self-consistent spin-orbit treatment of heavy molecules at the basis-set limit

(2010) Florian A. Bischoff et al.   JOURNAL OF CHEMICAL PHYSICS

Segmented contracted basis sets for one- and two-component Dirac–Fock effective core potentials

(2010) Florian Weigend 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

Exact two-component Hamiltonians revisited

(2009) Wenjian Liu et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2009) Alexander A. Auer et al.   ORGANOMETALLICS

Static and Frequency-Dependent Dipole–Dipole Polarizabilities of All Closed-Shell Atoms up to Radium: A Four-Component Relativistic DFT Study

(2008) Radovan Bast et al.   CHEMPHYSCHEM

Self-consistent treatment of spin–orbit interactions with efficient Hartree–Fock and density functional methods

(2008) Markus K. Armbruster et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS