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Ab initio
9
"Ab initio potential for the He-Ag(110) interaction investigated using grazing-incidence fast-atom diffraction" (2013) Rubiano, C.A.R.;Bocan, G.A.;Gravielle, M.S. (...)Roncin, P. Physical Review A - Atomic, Molecular, and Optical Physics. 87(1)
"Unexpected geometrical effects on paramagnetic spin-orbit and spin-dipolar 2 J FF couplings" (2012) Ducati, L.C.; Contreras, R.H.; Tormena, C.F. Journal of Physical Chemistry A. 116(20):4930-4933
"Theoretical study of the 1:1 and 2:1 (homo- and heterochiral) complexes of XOOX′ (X, X′ = H, CH3) with lithium cation" (2011) Alkorta, I.; Elguero, J.; Provasi, P.F.; Ferraro, M.B. Journal of Physical Chemistry A. 115(26):7805-7810
"Co-doped ceria: Tendency towards ferromagnetism driven by oxygen vacancies" (2010) Ferrari, V.; Llois, A.M.; Vildosola, V. Journal of Physics Condensed Matter. 22(27)
"Confinement of Ar between two identical parallel semi-infinite walls" (2010) Sartarelli, S.A.; Szybisz, L. Journal of Chemical Physics. 132(6)
"Biradicalic excited states of zwitterionic phenol-ammonia clusters" (2009) Carrera, A.;Nielsen, I.B.;Çaŗabal, P. (...)Sobolewski, A.L. Journal of Chemical Physics. 130(2)
"Interactions that define the alkylamine side-chain conformation in phenylalkylamine hallucinogens: An ab initio study" (2000) Taurian, O.E.; Contreras, R.H. Journal of Molecular Structure: THEOCHEM. 504(1-3):119-126
"On the convergence of FPT-DFT calculations of the Fermi contact contribution to NMR coupling constants" (2000) Peralta, J.E.; Ruiz De Azúa, M.C.; Contreras, R.H. Theoretical Chemistry Accounts. 105(2):165-168
"The rohf extension of the statistical population analysis of electron and spin densities" (1993) Medrano, J.A.; Bochicchio, R.C.; Das, S.G. Journal of Physics B: Atomic, Molecular and Optical Physics. 26(5):827-833