BSSE-correction scheme for consistent gaussian basis sets of double- and triple-zeta valence with polarization quality for solid-state calculations

Consistent gaussian basis sets of double- and triple-zeta valence with polarization quality of the fifth period for solid-state calculations

(2018) Joachim Laun et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Understanding the role of vibrations, exact exchange, and many-body van der Waals interactions in the cohesive properties of molecular crystals

(2013) Anthony M. Reilly et al.   JOURNAL OF CHEMICAL PHYSICS

Geometrical Correction for the Inter- and Intramolecular Basis Set Superposition Error in Periodic Density Functional Theory Calculations

(2013) Jan Gerit Brandenburg et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Consistent Gaussian basis sets of triple-zeta valence with polarization quality for solid-state calculations

(2012) Michael F. Peintinger et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Single Crystal X-Ray Structure of BeF2: α-Quartz

(2010) Pallavi Ghalsasi et al.   INORGANIC CHEMISTRY

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

Structural phase transition of Cu3N under high pressure

(2010) J.G. Zhao et al.   SOLID STATE COMMUNICATIONS

Crystallographic structure refinement with quadrupolar nuclei: a combined solid-state NMR and GIPAW DFT example using MgBr2

(2009) Cory M. Widdifield et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Crystal structure of NaCl-type transition metal monocarbides MC (M=V, Ti, Nb, Ta, Hf, Zr), a neutron powder diffraction study

(2007) Kazumasa Nakamura et al.   Materials Science and Engineering B-Advanced Functional Solid-State Materials