Llistar Títols per Autor "Salvador Sedano, Pedro"

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doc icon DUGiDocs 9 setembre 2013 Analysis of the relative stabilities of ortho, meta, and para MClY(XC 4H4)(PH3)2 heterometallabenzenes (M = Rh, Ir; X = N, P; Y = Cl and M = Ru, Os; X = N, P; Y = CO) El Hamdi Lahfid, Majid ; El Bakouri, Ouissam ; Salvador Sedano, Pedro ; Abdelouahid, Ben Ali ; El Begrani, Mohamed Soussi ; Poater i Teixidor, Jordi ; Solà i Puig, Miquel
doc icon DUGiDocs juny 2016 Aplicación de un nuevo método para la determinación teórica de estados de oxidación a partir de cálculos ab initio Delgado Alonso, Carlos
doc icon DUGiDocs 2006 Aromaticity measures from Fuzzy-atom Bond Orders (FBO). The aromatic fluctuation (FLU) and the para-delocalization (PDI) indexes Matito i Gras, Eduard ; Salvador Sedano, Pedro ; Duran i Portas, Miquel ; Solà i Puig, Miquel
out url icon Recercat The Atomic orbitals of the topological atom Ramos-Cordoba, Eloy ; Salvador Sedano, Pedro
doc icon DUGiDocs juny 2013 The Atomic orbitals of the topological atom Ramos-Cordoba, Eloy ; Salvador Sedano, Pedro
doc icon DUGiDocs 1999 Basis set superposition error-counterpoise corrected potential energy surfaces : application to hydrogen peroxide ... X (X=F-, Cl-, Br-, Li+, Na+) complexes Daza, Martha C. ; Dobado, J. A. ; Molina Molina, José ; Salvador Sedano, Pedro ; Duran i Portas, Miquel ; Villaveces, José Luis
out url icon Recercat Basis set superposition error-counterpoise corrected potential energy surfaces : application to hydrogen peroxide ... X (X=F-, Cl-, Br-, Li+, Na+) complexes Daza, Martha C. ; Dobado, J. A. ; Molina Molina, José ; Salvador Sedano, Pedro ; Duran i Portas, Miquel ; Villaveces, José Luis
doc icon TDX 5 febrer 2010 Basis set superposition error effects, excited-state potential energy surface and photodynamics of thymine Asturiol Bofill, David
doc icon DUGiDocs 2013 Benchmark calculations of metal carbonyl cations: Relativistic vs. electron correlation effects Matito i Gras, Eduard ; Salvador Sedano, Pedro ; Styszyński, Jacek
doc icon DUGiDocs 17 abril 2016 Bonding description of the Harpoon mechanism Rodríguez Mayorga, Mauricio ; Ramos-Cordoba, Eloy ; Salvador Sedano, Pedro ; Solà i Puig, Miquel ; Matito i Gras, Eduard
doc icon DUGiDocs 7 març 2013 Bonding quandary in the [Cu3S2]3+ core: Insights from the analysis of domain averaged fermi holes and the local spin Ponec, Robert ; Ramos-Cordoba, Eloy ; Salvador Sedano, Pedro
out url icon Recercat Characterization and quantification of polyradical character Ramos-Cordoba, Eloy ; Salvador Sedano, Pedro
doc icon DUGiDocs 2014 Characterization and quantification of polyradical character Ramos-Cordoba, Eloy ; Salvador Sedano, Pedro
doc icon DUGiDocs 2002 A chemical Hamiltonian approach study of the basis set superposition error changes on electron densities and one- and two-center energy components Salvador Sedano, Pedro ; Duran i Portas, Miquel ; Fradera i Llinàs, Xavier
out url icon Recercat A chemical Hamiltonian approach study of the basis set superposition error changes on electron densities and one- and two-center energy components Salvador Sedano, Pedro ; Duran i Portas, Miquel ; Fradera i Llinàs, Xavier
doc icon DUGiDocs 2000 C-H···O H-bonded complexes: how does basis set superposition error change their potential-energy surfaces? Salvador Sedano, Pedro ; Simon i Rabasseda, Sílvia ; Duran i Portas, Miquel ; Dannenberg, J. J.
out url icon Recercat C-H···O H-bonded complexes: how does basis set superposition error change their potential-energy surfaces? Salvador Sedano, Pedro ; Simon i Rabasseda, Sílvia ; Duran i Portas, Miquel ; Dannenberg, J. J.
out url icon Recercat Communication: An approximation to Bader’s topological atom Salvador Sedano, Pedro ; Ramos-Cordoba, Eloy
doc icon DUGiDocs agost 2013 Communication: An approximation to Bader’s topological atom Salvador Sedano, Pedro ; Ramos-Cordoba, Eloy
doc icon DUGiDocs 2003 Counterpoise-corrected geometries and harmonic frequencies of N-body clusters: application to (HF)n (n=3,4) Salvador Sedano, Pedro ; Szczȩśniak, Malgorzata M.
out url icon Recercat Counterpoise-corrected geometries and harmonic frequencies of N-body clusters: application to (HF)n (n=3,4) Salvador Sedano, Pedro ; Szczȩśniak, Malgorzata M.
doc icon DUGiDocs 2005 Density functional energy decomposition into one- and two-atom contributions Vyboishchikov, Sergei F. ; Salvador Sedano, Pedro ; Duran i Portas, Miquel
out url icon Recercat Density functional energy decomposition into one- and two-atom contributions Vyboishchikov, Sergei F. ; Salvador Sedano, Pedro ; Duran i Portas, Miquel
doc icon DUGiDocs 2013 Density functional study of ternary FexCoy Niz (x + y + z = 7) clusters Guzmán-Ramírez, Gregorio ; Salvador Sedano, Pedro ; Robles, Juvencio ; Vega, Andrés ; Aguilera-Granja, Faustino
doc icon TDX 11 abril 2014 Development of new tools for local electron distribution analysis Ramos Cordoba, Eloy
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