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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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A theoretical study of the N8 cubane to N8 pentalene isomerization reaction Gagliardi, Laura; Evangelisti, Stefano; Widmark, Per-Olof; Roos, Björn O. 1998
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Nonequilibrium charge recombination from the excited adiabatic state of donor-acceptor complexes Mikhailova, Valentina A.; Ivanov, Anatoly I.; Vauthey, Eric 2004
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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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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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Analyticity of the Free Energy of a Closed 3-Manifold Garoufalidis, Stavros; Lê, Thang T.Q.; Marino Beiras, Marcos 2008
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Systematic truncation of the virtual space in multiconfigurational perturbation theory Aquilante, Francesco; Todorova, Tanya Kumanova; Gagliardi, Laura; Pedersen, Thomas Bondo; Roos, Björn Olof 2009
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Strong correlation treated via effective hamiltonians and perturbation theory Li Manni, Giovanni; Aquilante, Francesco; Gagliardi, Laura 2011