Charged stacks of dithiin, diselenin, thianthrene and selenanthrene radical cations: long range multicenter bonds

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

The Reactions of Thianthrene and Selenanthrene with AlCl3: Coordination Complexes, Radical Ions, and Investigations on the Unique Triple-Decker Molecule (Thianthrene)32+

(2012) Rachmat Triandi Tjahjanto et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems

(2012) Holger Kruse et al.   JOURNAL OF CHEMICAL PHYSICS

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

Quantum chemical estimation of the macrocyclization of 1,4-dithiine

(2012) A. V. Vashchenko et al.   JOURNAL OF STRUCTURAL CHEMISTRY

Spin-component-scaled electron correlation methods

(2012) Stefan Grimme et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Interplay between magnetism and conductivity derived from spin-polarized donor radicals

(2011) Tadashi Sugawara et al.   CHEMICAL SOCIETY REVIEWS

Playing with organic radicals as building blocks for functional molecular materials

(2011) Imma Ratera et al.   CHEMICAL SOCIETY REVIEWS

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

Gabedit-A graphical user interface for computational chemistry softwares

(2010) Abdul-Rahman Allouche   JOURNAL OF COMPUTATIONAL CHEMISTRY

Assessment of Orbital-Optimized, Spin-Component Scaled Second-Order Many-Body Perturbation Theory for Thermochemistry and Kinetics

(2009) Frank Neese et al.   Journal of Chemical Theory and Computation

Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange

(2008) Frank Neese et al.   CHEMICAL PHYSICS

All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal Atoms

(2008) Dimitrios A. Pantazis et al.   Journal of Chemical Theory and Computation