Ciencia computacional de materiales
Donostia International Physics Center
San Sebastián, EspañaPublicaciones en colaboración con investigadores/as de Donostia International Physics Center (5)
2011
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Electronic structure and bonding in heteronuclear dimers of V, Cr, Mo, and W: A CASSCF/CASPT2 study
Inorganic Chemistry, Vol. 50, Núm. 19, pp. 9219-9229
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How accurate are electronic structure methods for actinoid chemistry?
Theoretical Chemistry Accounts, Vol. 129, Núm. 3-5, pp. 657-666
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On the nature of actinide- and lanthanide-metal bonds in heterobimetallic compounds
Chemistry - A European Journal, Vol. 17, Núm. 30, pp. 8424-8433
2010
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Aromaticity in All-Metal Rings
Atoms, Molecules, and Clusters Structure, Reactivity, and Dynamics: Aromaticity and Metal Clusters (CRC Press), pp. 323-337
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Ionization energies for the actinide mono- and dioxides series, from Th to Cm: Theory versus experiment
Journal of Physical Chemistry A, Vol. 114, Núm. 19, pp. 6007-6015