Revealing the nature of intermolecular interaction and configurational preference of the nonpolar molecular dimers (H2)2, (N2)2, and (H2)(N2)

CCSD(T) potential energy and induced dipole surfaces for N2–H2(D2): Retrieval of the collision-induced absorption integrated intensities in the regions of the fundamental and first overtone vibrational transitions

(2012) Ilya Buryak et al.   JOURNAL OF CHEMICAL PHYSICS

Quantitative analysis of molecular surface based on improved Marching Tetrahedra algorithm

(2012) Tian Lu et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters

(2012) James J. P. Stewart   JOURNAL OF MOLECULAR MODELING

Multiwfn: A multifunctional wavefunction analyzer

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

Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation

(2011) Roberto Peverati et al.   Journal of Physical Chemistry Letters

Density functional theory with London dispersion corrections

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

The electrostatic potential: an overview

(2011) Jane S. Murray et al.   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

Convergent Partially Augmented Basis Sets for Post-Hartree−Fock Calculations of Molecular Properties and Reaction Barrier Heights

(2010) Ewa Papajak et al.   Journal of Chemical Theory and Computation

A bond–bond description of the intermolecular interaction energy: the case of weakly bound N2–H2 and N2–N2 complexes

(2008) D. Cappelletti et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS