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Ab initio calculations
23
"Photoelectron holography of atomic targets" (2019) Borbély, S.;Tóth, A.;Arbó, D.G. (...)Nagy, L. Physical Review A. 99(1)
"Rhombohedral R3c to orthorhombic Pnma phase transition induced by Y-doping in BiFeO3" (2018) Graf, M.;Di Napoli, S.;Barral, M.A. (...)Llois, A.M. Journal of Physics Condensed Matter. 30(28)
"Rhombohedral R3c to orthorhombic Pnma phase transition induced by Y-doping in BiFeO3" (2018) Graf, M.;Di Napoli, S.;Barral, M.A. (...)Llois, A.M. Journal of Physics Condensed Matter. 30(28)
"Role of weak C—H…O and strong N—H…O inter­molecular inter­actions on the high-symmetry mol­ecular packing of trans-cyclo­hexane-1,4-dicarboxamide" (2018) Garcí-Reyes, F.;Fantoni, A.C.;Barón, M. (...)Echeverrí, G.A. Acta Crystallographica Section C: Structural Chemistry. 74(10):1068-1078
"Role of weak C—H…O and strong N—H…O inter­molecular inter­actions on the high-symmetry mol­ecular packing of trans-cyclo­hexane-1,4-dicarboxamide" (2018) Garcí-Reyes, F.;Fantoni, A.C.;Barón, M. (...)Echeverrí, G.A. Acta Crystallographica Section C: Structural Chemistry. 74(10):1068-1078
"Kondo behavior and conductance through 3d impurities in gold chains doped with oxygen" (2017) Barral, M.A.;Di Napoli, S.;Blesio, G. (...)Aligia, A.A. Journal of Chemical Physics. 146(9)
"Nonconstant ponderomotive energy in above-threshold ionization by intense short laser pulses" (2016) Della Picca, R.;Gramajo, A.A.;Garibotti, C.R. (...)Arbó, D.G. Physical Review A. 93(2)
"Double ionization of helium by proton impact: A generalized-Sturmian approach" (2015) Ambrosio, M.J.;Mitnik, D.M.;Ancarani, L.U. (...)Gaggioli, E.L. Physical Review A. 92(4)
"Mechanism for electron emission and exciton formation during collisions of neutral hydrogens with a LiF(001) surface" (2014) Miraglia, J.E. Physical Review A - Atomic, Molecular, and Optical Physics. 90(6)
"Experimental Compton profiles of Be, Al and Ti and comparisons to generalized gradient approximation calculations" (2013) Aguiar, J.C.; Di Rocco, H.O.; Mitnik, D. Journal of Physics and Chemistry of Solids. 74(10):1341-1348
"Magnetic order in NbS2 nanoribbons" (2013) Güller, F.; Vildosola, V.; Llois, A. IEEE Transactions on Magnetics. 49(8):4538-4541
"Strain induced anisotropy change in ultrathin Fe films grown on MnAs(110)/GaAs(001)" (2013) Helman, C.; Llois, A.M. IEEE Transactions on Magnetics. 49(8):4675-4678
"Geometry distortion of the benzene molecule in a strong magnetic field" (2011) Caputo, M.C.; Lazzeretti, P. International Journal of Quantum Chemistry. 111(4):772-779
"Geometry distortion of the benzene molecule in a strong magnetic field" (2011) Caputo, M.C.; Lazzeretti, P. International Journal of Quantum Chemistry. 111(4):772-779
"Role of the charge-transfer state in the electronic absorption of protonated hydrocarbon molecules" (2010) Alata, I.;Dedonder, C.;Broquier, M. (...)Jouvet, C. Journal of the American Chemical Society. 132(49):17483-17489
"Experimental and theoretical study of the energy loss of Be and B ions in Zn" (2009) Cantero, E.D.;Fadanelli, R.C.;Montanari, C.C. (...)Arista, N.R. Physical Review A - Atomic, Molecular, and Optical Physics. 79(4)
"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)
"Ab initio electronic structure calculations for Mn linear chains deposited on CuN / Cu (0 0 1) surfaces" (2007) Barral, M.A.; Weht, R.; Lozano, G.; María Llois, A. Physica B: Condensed Matter. 398(2):369-371
"Synthesis and structural studies of symmetric and unsymmetric adamantylmethyleneazines" (1999) Sanz, D.;Ponce, M.A.;Claramunt, R.M. (...)Elguero, J. Journal of Physical Organic Chemistry. 12(6):455-469
"Methoxy group conformation effects on 13C NMR parameters in 1‐cis‐methoxy‐ and 1‐trans‐methoxy‐1,3‐trans‐butadiene" (1994) Esteban, A.L.;Galache, M.P.;Diez, E. (...)Contreras, R.H. Magnetic Resonance in Chemistry. 32(4):199-204