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Molecular orbitals
16
"Influence of methoxy-substituents on the strength of Br ... Br type II halogen bonds in bromobenzoic acid" (2016) Raffo, P.A.;Marcolongo, J.P.;Funes, A.V. (...)Cukiernik, F.D. Journal of Molecular Structure. 1108:235-244
"Molecular and electronic structure of osmium complexes confined to Au(111) surfaces using a self-assembled molecular bridge" (2015) De La Llave, E.;Herrera, S.E.;Adam, C. (...)Williams, F.J. Journal of Chemical Physics. 143(18)
"Reversible Switching of Redox-Active Molecular Orbitals and Electron Transfer Pathways in CuA Sites of Cytochrome c Oxidase" (2015) Zitare, U.;Alvarez-Paggi, D.;Morgada, M.N. (...)Murgida, D.H. Angewandte Chemie - International Edition. 54(33):9555-9559
"Molecular and electronic structure of self-assembled monolayers containing ruthenium(II) complexes on gold surfaces" (2014) De La Llave, E.; Herrera, S.E.; Méndez De Leo, L.P.; Williams, F.J. Journal of Physical Chemistry C. 118(37):21420-21427
"Configuration interaction wave functions: A seniority number approach" (2014) Alcoba, D.R.;Torre, A.;Lain, L. (...)Oña, O.B. Journal of Chemical Physics. 140(23)
"An orbital localization criterion based on the topological analysis of the electron localization function" (2013) Oña, O.B.;Alcoba, D.R.;Tiznado, W. (...)Lain, L. International Journal of Quantum Chemistry. 113(9):1401-1408
"Seniority number in spin-adapted spaces and compactness of configuration interaction wave functions" (2013) Alcoba, D.R.;Torre, A.;Lain, L. (...)Oña, O.B. Journal of Chemical Physics. 139(8)
"Analysis of canonical molecular orbitals to identify fermi contact coupling pathways. 1. Through-space transmission by overlap of 31P lone Pairs" (2010) Contreras, R.H.;Gotelli, G.;Ducati, L.C. (...)Tormena, C.F. Journal of Physical Chemistry A. 114(2):1044-1051
"Theoretical prediction of atomic and electronic structure of neutral Si6 Om (m=1-11) clusters" (2009) Caputo, M.C.; Oña, O.; Ferraro, M.B. Journal of Chemical Physics. 130(13)
"Evaluation of the molecular polarizability using the IPPP-CLOPPA-INDO/S method. Application to molecules of biological interest" (2008) Botek, E.;Giribet, C.;De Azua, M.R. (...)Bernik, D. Journal of Physical Chemistry A. 112(30):6992-6998
"Theoretical Karplus relationships for vicinal coupling constants around χ1 in Valine" (2007) Suardíaz, R.;Pérez, C.;García de la Vega, J.M. (...)Contreras, R.H. Chemical Physics Letters. 442(1-3):119-123
"The sign and magnitude of2hJ(F,F) and1hJ(F,H) in FH⋯FH. A CLOPPA analysis of their distance dependence" (2006) Giribet, C.G.; Ruiz De Azúa, M.C. Journal of Physical Chemistry A. 110(40):11575-11583
"C-H bond-shortening upon hydrogen bond formation: Influence of an electric field" (2001) Masunov, A.; Dannenberg, J.J.; Contreras, R.H. Journal of Physical Chemistry A. 105(19):4737-4740