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 TitleAuthors / EditorsDate
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Strong correlation treated via effective hamiltonians and perturbation theory Li Manni, Giovanni; Aquilante, Francesco; Gagliardi, Laura 2011
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Ab initio calculations of external-field shifts of the 661-nm quadrupolar clock transition in neutral Ag atoms Topcu, Suat; Nasser, Jamil; Lawson Daku, Latevi Max; Fritzsche, Stephan 2006
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Comparison of density functionals for energy and structural differences between the high- [5T2g:(t2g)4(eg)2] and low- [1A1g:(t2g)6(eg)0] spin states of iron(II) coordination compounds. II. More functionals and the hexaminoferrous cation, [Fe(NH3)6]2+ Fouqueau, Antony; Casida, Mark E.; Lawson Daku, Latevi Max; Hauser, Andreas; Neese, Frank 2005
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Comparison of density functionals for energy and structural differences between the high- [5T2g: (t2g)4(eg)2] and low- [1A1g: (t2g)6(eg)0] spin states of the hexaquoferrous cation [Fe(H2O)6]2+ Fouqueau, Antony; Mer, Sébastien; Casida, Mark E.; Lawson Daku, Latevi Max; ... Neese, Frank 2004
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Quantum-mechanical calculations of solvation free energies. A combined ab initio pseudopotential free-energy perturbation approach Vaidehi, N.; Wesolowski, Tomasz Adam; Warshel, Arieh 1992
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Structure and energetics of hydrogen clusters : structure of H1+1 and H1+3 : vibrational frequencies and infrared intensities of the H2+n+1 clusters (n=2-6) Farizon, Michel; Chermette, Henry; Farizon-Mazuy, Bernadette 1992