| Prescription for the design and selection of density functional approximations: more constraint satisfaction with fewer fits | Journal of Chemical Physics | 2005 | 658 |
| From model compounds to extended pi-conjugated systems: synthesis and properties of dithieno[3,2-b:2',3'-d]phospholes | Chemistry - A European Journal | 2005 | 154 |
| Energies of organic molecules and atoms in density functional theory | International Journal of Quantum Chemistry | 2005 | 62 |
| Effect of the π-π stacking interaction on the acidity of phenol | Chemical Physics Letters | 2005 | 45 |
| Estimation, computation, and experimental correction of molecular zero-point vibrational energies | Journal of Physical Chemistry A | 2005 | 42 |
| Cyclic bis(phosphanyl)carbenium ion by protonation of a 1,3-diphosphacyclobutane-2,4-diyl | Angewandte Chemie - International Edition | 2005 | 36 |
| Proper gaussian basis sets for density functional studies of water dimers and trimers | Journal of Physical Chemistry B | 2005 | 34 |
| Unexpected effect of charge density of the aromatic guests on the stability of calix[6]arene-phenol host-guest complexes | Journal of Physical Chemistry A | 2005 | 31 |
| Spin-philicity and spin-donicity of simple nitrenes and phosphinidenes | Chemical Physics Letters | 2005 | 27 |
| Substituent effect on low coordination phosphorus chemistry | Journal of Organometallic Chemistry | 2005 | 23 |
| Fluorinated cellobiose and maltose as stand-ins for energy surface calculations | Tetrahedron: Asymmetry | 2005 | 21 |
| Cyclisches Bis(phosphanyl)carbenium-Ion durch Protonierung eines 1,3-Diphosphacyclobutan-2,4-diyls | Angewandte Chemie | 2005 | 20 |
| Regioselectivity in the [2 + 2] cyclo-addition reaction of triplet carbonyl compounds to substituted alkenes (Paterno-Büchi reaction): A spin-polarized conceptual DFT approach | Journal of Chemical Sciences | 2005 | 19 |
| Gas-phase infrared and ab initio study of the unstable CF3CNO molecule and its stable furoxan ring dimer | Journal of Physical Chemistry A | 2005 | 18 |
| Synthesis of phosphorus ylides bearing a P-H bond from a kinetically stabilized 1,3,6-triphosphafulvene | Chemistry - A European Journal | 2005 | 14 |
| Is there a satisfactory description of the molecular structure of Roesky’s ketone? | Chemical Physics Letters | 2005 | 10 |
| 1-Triphenylstannyl-2,4,5-tritertiarybutyl-1,3-diphosphole, Ph3SnP2C3Bu3t: Preparation, X-ray crystal structure, theoretical studies and solution fluxional behaviour | Journal of Organometallic Chemistry | 2005 | 9 |
| Preparation, thermoanalytical and IR study of mixed ligand complexes formed in water-1,2-ethanediol- nickel(II)-sulfate systems | Journal of Thermal Analysis and Calorimetry | 2005 | 4 |
| Optical simulation of vertical-cavity surface-emitting lasers with non-cylindrical oxide confinement | Optics Communications | 2005 | 2 |
