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Analysis of the asymptotic and short-range behavior of quasilocal Hartree-Fock and Dirac-Fock-Coulomb electron-electron interaction potentials
(2002)Physical Review AJournal Article -
A Quantum-Chemical Study of Dinitrogen Reduction at Mononuclear Iron–Sulfur Complexes with Hints to the Mechanism of Nitrogenase
(2002)Chemistry - A European JournalJournal Article -
Analytical local electron-electron interaction model potentials for atoms
(2002)Physical Review AJournal Article -
Theoretical Study of the Fe(phen)2(NCS)2 Spin-Crossover Complex with Reparametrized Density Functionals
(2002)Inorganic ChemistryJournal Article -
The generalized Douglas–Kroll transformation
(2002)The Journal of Chemical PhysicsJournal Article -
Do Divalent [{HC(CR′NR′′)2}E] Compounds Contain E(I) or E(III) (E = B, Al, Ga, In)? On the Correspondence of Formal Oxidation Numbers, Lewis Structures, and Reactivity
(2002)European Journal of Inorganic ChemistryJournal Article -
Assertion and validation of the performance of the B3LYP⋆ functional for the first transition metal row and the G2 test set
(2002)The Journal of Chemical PhysicsJournal Article -
The Secret of Dimethyl Sulfoxide−Water Mixtures. A Quantum Chemical Study of 1DMSO−nWater Clusters
(2002)Journal of the American Chemical SocietyJournal Article -
Quantum chemical calculation of vibrational spectra of large molecules—Raman and IR spectra for Buckminsterfullerene
(2002)Journal of Computational ChemistryJournal Article -
Coupled-cluster Raman intensities: Assessment and comparison with multiconfiguration and density functional methods
(2002)The Journal of Chemical PhysicsJournal Article