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Journal of Computational Chemistry|July 13, 2002
An efficient parallel algorithm for the calculation of canonical MP2 energiesJon Baker, Peter PulayJournal of Computational Chemistry|July 13, 2002
Quasi-degenerate perturbation theory with general multiconfiguration self-consistent field reference functionsHaruyuki Nakano, Ryuma Uchiyama, Kimihiko HiraoJournal of Computational Chemistry|July 13, 2002
Atomic charges, dipole moments, and Fukui functions using the Hirshfeld partitioning of the electron densityF De Proft, C Van Alsenoy, A Peeters, et al.Journal of Computational Chemistry|July 13, 2002
Intensity-carrying modes important for vibrational polarizabilities and hyperpolarizabilities of molecules: derivation from the algebraic properties of formulas and applicationsHajime ToriiJournal of Computational Chemistry|July 13, 2002
Exact Gaussian expansions of Slater-type atomic orbitalsAndré Severo Pereira Gomes, Rogério CustodioJournal of Computational Chemistry|May 16, 2002
The Dirac equation in quantum chemistry: strategies to overcome the current computational problemsLucas VisscherJournal of Computational Chemistry|May 16, 2002
Calculation of electronic g-tensors for transition metal complexes using hybrid density functionals and atomic meanfield spin-orbit operatorsMartin Kaupp, Roman Reviakine, Olga L Malkina, et al.Journal of Computational Chemistry|May 16, 2002
Spin-orbit coupling of DFT/MRCI wavefunctions: method, test calculations, and application to thiopheneMartin Kleinschmidt, Jörg Tatchen, Christel M MarianJournal of Computational Chemistry|October 24, 2018
rhOver: Determination of magnetic anisotropy and related properties for dysprosium(III) single-ion magnets by semiempirical approaches utilizing Hartree-Fock wave functionsMichael Böhme, Winfried PlassJournal of Computational Chemistry|October 24, 2018
Theoretical studies on thermally activated delayed fluorescence mechanism of a series of organic light-emitting diodes emitters comprising 2,7-diphenylamino-9,9-dimethylacridine as electron donorSongyan Feng, Keke Wen, Yubing Si, et al.Pageof 593