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Convergence of the multipole expansion for 1,2 Coulomb interactions: The modified multipole shifting algorithm [2010]
Bonding in classical and nonclassical transition metal carbonyls: The interacting quantum atoms perspective [2010]
A linear variational exercise with a simple non-orthogonal basis for the particle-in-the-box problem [2010]
Ab-initio study of the structural, linear and nonlinear optical properties of CdAl2Se4 defect-chalcopyrite [2010]
Using pseudopotentials within the interacting quantum atoms approach [2009]
Universal compressibility behaviour of ions in ionic crystals [2009]
Toward understanding the photochemistry of photoactive yellow protein: A CASPT2/CASSCF and quantum theory of atoms in molecules combined study of a model chromophore in vacuo [2009]
Thermochemical fragment energy method for biomolecules: Application to a collagen model peptide [2009]
Steric repulsions, rotation barriers, and stereoelectronic effects: A real space perspective [2009]
Runwien: a text-based interface for the WIEN package [2009]
Molecular dynamics and quantum mechanical calculations on the mononuclear zinc-ß-lactamase from Bacillus cereus: Protonation state of the active site and imipenem binding [2009]
First-principles study of structural, electronic, linear and nonlinear optical properties of Ga2PSb ternary chalcopyrite [2009]
Critic: a new program for the topological analysis of solid-state electron densities [2009]
Computation of local and global properties of the electron localization function topology in crystals [2009]
Bond metallicity of materials from real space charge density distributions [2009]
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