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

Basis convergence of range-separated density-functional theory

(2015) Odile Franck et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2014) Clemence Corminboeuf   ACCOUNTS OF CHEMICAL RESEARCH

Exploring the limit of accuracy for density functionals based on the generalized gradient approximation: Local, global hybrid, and range-separated hybrid functionals with and without dispersion corrections

(2014) Narbe Mardirossian et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmark Study of Density Cumulant Functional Theory: Thermochemistry and Kinetics

(2014) Andreas V. Copan et al.   Journal of Chemical Theory and Computation

Advances in the Production and Chemistry of the Heaviest Elements

(2013) Andreas Türler et al.   CHEMICAL REVIEWS

Discovery of the Heaviest Elements

(2013) Fritz P. Heßberger   CHEMPHYSCHEM

Nonlocal van der Waals functionals: The case of rare-gas dimers and solids

(2013) Fabien Tran et al.   JOURNAL OF CHEMICAL PHYSICS

Can the Counterpoise Correction for Basis Set Superposition Effect Be Justified?

(2013) Ł. M. Mentel et al.   Journal of Chemical Theory and Computation

Recalling radon's recognition

(2013) Brett F. Thornton et al.   Nature Chemistry

On the accuracy of explicitly correlated coupled-cluster interaction energies — have orbital results been beaten yet?

(2012) Konrad Patkowski   JOURNAL OF CHEMICAL PHYSICS

Comparison of some dispersion-corrected and traditional functionals with CCSD(T) and MP2 ab initio methods: Dispersion, induction, and basis set superposition error

(2012) Dipankar Roy et al.   JOURNAL OF CHEMICAL PHYSICS

Effects of adiabatic, relativistic, and quantum electrodynamics interactions on the pair potential and thermophysical properties of helium

(2012) Wojciech Cencek et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Perspective on density functional theory

(2012) Kieron Burke   JOURNAL OF CHEMICAL PHYSICS

Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the 7p elements, with atomic and molecular applications

(2012) Kenneth G. Dyall   THEORETICAL CHEMISTRY ACCOUNTS

Range-separated density functional theory: A 4-component relativistic study of the rare gas dimers He2, Ne2, Ar2, Kr2, Xe2, Rn2 and Uuo2

(2011) Ossama Kullie et al.   CHEMICAL PHYSICS

Relativistic Hamiltonians for Chemistry: A Primer

(2011) Trond Saue   CHEMPHYSCHEM

Extensions of the S66 Data Set: More Accurate Interaction Energies and Angular-Displaced Nonequilibrium Geometries

(2011) Jan Řezáč et al.   Journal of Chemical Theory and Computation

S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures

(2011) Jan Řezáč et al.   Journal of Chemical Theory and Computation

Counterpoise correction is not useful for short and Van der Waals distances but may be useful at long range

(2011) Xiao Wei Sheng et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories

(2010) Kevin E. Riley et al.   CHEMICAL REVIEWS

Theoretical predictions of trends in spectroscopic properties of homonuclear dimers and volatility of the 7p elements

(2010) V. Pershina et al.   JOURNAL OF CHEMICAL PHYSICS

Argon pair potential at basis set and excitation limits

(2010) Konrad Patkowski 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

Relativistic and Quantum Electrodynamics Effects in the Helium Pair Potential

(2010) M. Przybytek et al.   PHYSICAL REVIEW LETTERS

Scaled MP3 Non-Covalent Interaction Energies Agree Closely with Accurate CCSD(T) Benchmark Data

(2009) Michal Pitoňák et al.   CHEMPHYSCHEM

Dispersion-corrected Mo̸ller–Plesset second-order perturbation theory

(2009) Alexandre Tkatchenko et al.   JOURNAL OF CHEMICAL PHYSICS

The molecular mean-field approach for correlated relativistic calculations

(2009) Jetze Sikkema et al.   JOURNAL OF CHEMICAL PHYSICS

Density functional method including weak interactions: Dispersion coefficients based on the local response approximation

(2009) Takeshi Sato et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initiopair potential energy curve for the argon atom pair and thermophysical properties of the dilute argon gas. I. Argon–argon interatomic potential and rovibrational spectra

(2009) Benjamin Jäger et al.   MOLECULAR PHYSICS

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

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Improved supermolecular second order Møller–Plesset intermolecular interaction energies using time-dependent density functional response theory

(2008) Andreas Heßelmann   JOURNAL OF CHEMICAL PHYSICS

Ab initiopotential energy curve for the neon atom pair and thermophysical properties of the dilute neon gas. I. Neon–neon interatomic potential and rovibrational spectra

(2008) Robert Hellmann et al.   MOLECULAR PHYSICS

Rayleigh-Schrödinger many-body perturbation theory for density functionals: A unified treatment of one- and two-electron perturbations

(2008) János G. Ángyán   PHYSICAL REVIEW A

Self-consistent many-body perturbation theory in range-separated density-functional theory: A one-electron reduced-density-matrix-based formulation

(2008) Emmanuel Fromager et al.   PHYSICAL REVIEW A