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Electronic structure
75
"Dramatic Electronic Perturbations of Cu A Centers via Subtle Geometric Changes" (2019) Leguto, A.J.;Smith, M.A.;Morgada, M.N. (...)Vila, A.J. Journal of the American Chemical Society. 141(3):1373-1381
"Engineering a bifunctional copper site in the cupredoxin fold by loop-directed mutagenesis" (2018) Espinoza-Cara, A.;Zitare, U.;Alvarez-Paggi, D. (...)Vila, A.J. Chemical Science. 9(32):6692-6702
"Electronic Structure of a Self-Assembled Monolayer with Two Surface Anchors: 6-Mercaptopurine on Au(111)" (2018) Fernández, C.C.;Pensa, E.;Carro, P. (...)Williams, F.J. Langmuir. 34(20):5696-5702
"Reversible modulation of the redox activity in conducting polymer nanofilms induced by hydrophobic collapse of a surface-grafted polyelectrolyte" (2018) Fenoy, G.E.;Giussi, J.M.;von Bilderling, C. (...)Azzaroni, O. Journal of Colloid and Interface Science. 518:92-101
"In situ determination of the nanostructure effects on the activity, stability and selectivity of Pt-Sn ethanol oxidation catalysts" (2018) Calvillo, L.;Mendez De Leo, L.;Thompson, S.J. (...)Russell, A.E. Journal of Electroanalytical Chemistry. 819:136-144
"Theoretical insights into the reaction and inhibition mechanism of metal-independent retaining glycosyltransferase responsible for mycothiol biosynthesis" (2017) Capurro, J.I.B.;Hopkins, C.W.;Sottile, G.P. (...)Marti, M.A. Journal of Physical Chemistry B. 121(3):471-478
"Structures and energetics of BenGen (n = 1–5) and Be2 nGen (n = 1–4) clusters" (2017) Fioressi, S.E.; Bacelo, D.E. Molecular Physics. 115(13):1502-1513
"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)
"Photodissociation UV-Vis spectra of cold protonated azobenzene and 4-(dimethylamino)azobenzene and their benzenediazonium cation fragment" (2016) Féraud, G.; Dedonder-Lardeux, C.; Jouvet, C.; Marceca, E. Journal of Physical Chemistry A. 120(22):3897-3905
"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)
"Understanding the sensing mechanism of polyaniline resistive sensors. Effect of humidity on sensing of organic volatiles" (2015) Cavallo, P.;Acevedo, D.F.;Fuertes, M.C. (...)Barbero, C.A. Sensors and Actuators, B: Chemical. 210:574-580
"On the non-integer number of particles in molecular system domains: treatment and description" (2015) Bochicchio, R.C. Theoretical Chemistry Accounts. 134(11)
"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
"The Dalton quantum chemistry program system" (2014) Aidas, K.;Angeli, C.;Bak, K.L. (...)Ågren, H. Wiley Interdisciplinary Reviews: Computational Molecular Science. 4(3):269-284
"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
"Bonding in PdH2 and Pd2H2 systems adsorbed on carbon nanotubes: Implications for hydrogen storage" (2014) López-Corral, I.; Irigoyen, B.; Juan, A. International Journal of Hydrogen Energy. 39(16):8780-8790
"Organization of alkane amines on a gold surface: Structure, surface dipole, and electron transfer" (2014) De La Llave, E.; Clarenc, R.; Schiffrin, D.J.; Williams, F.J. Journal of Physical Chemistry C. 118(1):468-475
"Revisiting NMR through-space J FF spin-spin coupling constants for getting insight into proximate F-F interactions" (2014) Contreras, R.H.; Llorente, T.; Ducati, L.C.; Tormena, C.F. Journal of Physical Chemistry A. 118(27):5068-5075
"Halogen⋯halogen contacts for the stabilization of a new polymorph of 9,10-dichloroanthracene" (2014) Foi, A.;Corrêa, R.S.;Ellena, J. (...)Di Salvo, F. Journal of Molecular Structure. 1059(1):1-7
"Ce-Pr mixed oxides as active supports for Water-gas Shift reaction: Experimental and density functional theory characterization" (2014) Poggio-Fraccari, E.; Irigoyen, B.; Baronetti, G.; Mariño, F. Applied Catalysis A: General. 485:123-132
"Synthesis, structure, and reactivity of (η5: η1-C5Me4(CH2) 2NMe2)Re(CO)2. Electron transfer behavior of a nitrosyl derivative" (2014) Godoy, F.;Gómez, A.;Segura, R. (...)Garland, M.T. Journal of Organometallic Chemistry. 765:8-16
"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
"Unusual through-space, TS, pathway for the transmission of JFHf coupling: 2-fluorobenzaldehyde study case" (2013) Favaro, D.C.; Contreras, R.H.; Tormena, C.F. Journal of Physical Chemistry A. 117(33):7939-7945
"Optimization of crystal structures of archetypical pharmaceutical compounds: A plane-wave DFT-D study using Quantum Espresso" (2013) Lund, A.M.;Orendt, A.M.;Pagola, G.I. (...)Facelli, J.C. Crystal Growth and Design. 13(5):2181-2189
"Electron transfer behavior of pincer-type {RhNO}8 complexes: Spectroscopic characterization and reactivity of paramagnetic {RhNO}9 complexes" (2013) Pellegrino, J.; Gaviglio, C.; Milstein, D.; Doctorovich, F. Organometallics. 32(21):6555-6564
"Molecular and electronic structure of electroactive self-assembled monolayers" (2013) De Leo, L.P.M.; De La Llave, E.; Scherlis, D.; Williams, F.J. Journal of Chemical Physics. 138(11)
"An electron-rich {RuNO} 6 complex: Trans-[Ru(DMAP) 4(NO)(OH)] 2+ - Structure and reactivity" (2012) Osa Codesido, N.;De Candia, A.G.;Weyhermüller, T. (...)Slep, L.D. European Journal of Inorganic Chemistry(27):4301-4309
"Electronic structure and properties of NbS2 and TiS2 low dimensional structures" (2012) Güller, F.; Helman, C.; Llois, A.M. Physica B: Condensed Matter. 407(16):3188-3191
"Optimized solution procedure of the G-particle-hole hypervirial equation for multiplets: Application to doublet and triplet states" (2011) Alcoba, D.R.;Valdemoro, C.;Tel, L.M. (...)Oña, O.B. Journal of Physical Chemistry A. 115(12):2599-2606
"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)
"Successful stabilization of the elusive species {FeNO}8 in a heme model" (2010) Pellegrino, J.; Bari, S.E.; Bikiel, D.E.; Doctorovich, F. Journal of the American Chemical Society. 132(3):989-995
"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)
"First-principles molecular dynamics simulations at solid-liquid interfaces with a continuum solvent" (2009) Sánchez, V.M.; Sued, M.; Scherlis, D.A. Journal of Chemical Physics. 131(17)
"The hydrogen interaction in an FCC FePd alloy with a vacancy" (2009) Ardenghi, S.; González, E.; Jasen, P.; Juan, A. Physica Scripta. 79(4)
"Substrate effects on the magnetic ground state of 3d transition metal chains" (2009) Urdaniz, M.C.; Barral, M.A.; Llois, A.M. Physica B: Condensed Matter. 404(18):2822-2825
"Substrate effects on the magnetic ground state of 3d transition metal chains" (2009) Urdaniz, M.C.; Barral, M.A.; Llois, A.M. Physica B: Condensed Matter. 404(18):2822-2825
"Conformational and electronic effects on the regioselectivity of the glycosylation of different anomers of N-dimethylmaleoyl-protected glucosamine acceptors" (2008) Bohn, M.L.; Colombo, M.I.; Rúveda, E.A.; Stortz, C.A. Organic and Biomolecular Chemistry. 6(3):554-561
"Is ammonia a better solvent than water for contact ion Pairs?" (2008) Sciaini, G.; Marceca, E.; Fernández-Prini, R. Journal of Physical Chemistry B. 112(38):11990-11995
"Semiclassical electronic transport calculations in multilayered granular alloys" (2007) Milano, J.; Llois, A.M. Journal of Applied Physics. 102(1)
"Electron emission and energy loss in grazing collisions of protons with insulator surfaces" (2007) Gravielle, M.S.;Aldazabal, I.;Arnau, A. (...)Winter, H. Physical Review A - Atomic, Molecular, and Optical Physics. 76(1)
"Tunneling magnetoresistance of Fe/ZnSe (0 0 1) single- and double-barrier junctions as a function of interface structure" (2007) Peralta-Ramos, J.; Llois, A.M. Physica B: Condensed Matter. 398(2):393-396
"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
"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
"Segregation of H, C and B to Σ = 5 (0 1 3) α-Fe grain boundary: A theoretical study" (2006) Gesari, S.; Irigoyen, B.; Juan, A. Applied Surface Science. 253(4):1939-1945
"Segregation of H, C and B to Σ = 5 (0 1 3) α-Fe grain boundary: A theoretical study" (2006) Gesari, S.; Irigoyen, B.; Juan, A. Applied Surface Science. 253(4):1939-1945
"Solvent triggered change of the electron excitation route of KI in supercritical NH3" (2006) Sciaini, G.; Marceca, E.; Fernández-Prini, R. Journal of Physical Chemistry B. 110(18):8921-8923
"Negative thermal expansion" (2005) Barrera, G.D.; Bruno, J.A.O.; Barron, T.H.K.; Allan, N.L. Journal of Physics Condensed Matter. 17(4):R217-R252
"The electronic structure of vanadium antimonate: A theoretical study" (2005) Irigoyen, B.; Juan, A.; Larrondo, S.; Amadeo, N. Catalysis Today. 107-108:40-45
"The electronic structure of vanadium antimonate: A theoretical study" (2005) Irigoyen, B.; Juan, A.; Larrondo, S.; Amadeo, N. Catalysis Today. 107-108:40-45
"Surface electronic structure of Co thin films on Cu(1 1 1)" (2004) Barral, M.A.; Llois, A.M.; Weissmann, M. Physica B: Condensed Matter. 354(1-4 SPEC ISS):161-165
"Establishing the NO oxidation state in complexes [Cl5(NO)M] n-, M = Ru or Ir, through experiments and DFT calculations" (2004) Sieger, M.;Sarkar, B.;Záliš, S. (...)Kaim, W. Dalton Transactions(12):1797-1800
"Dielectronic recombination of Pb79+ via high angular momenta" (2004) Badnell, N.R.;Mitnik, D.M.;Pindzola, M.S. (...)Abdel-Naby, S.A. Physical Review A - Atomic, Molecular, and Optical Physics. 70(5 B):054701-1-054701-2
"Angular dependence of electron emission induced by grazing-ion-surface collisions" (2004) Gravielle, M.S.;Miraglia, J.E.;Otero, G.G. (...)Grizzi, O. Physical Review A - Atomic, Molecular, and Optical Physics. 69(4):042902-1-042902-9
"Electrical conductivity around the topological percolation limit in Co-Ag multilayered granular alloys" (2004) Milano, J.; Llois, A.M.; Steren, L.B. Physica B: Condensed Matter. 354(1-4 SPEC ISS):198-202
"Band contribution to electronic transport in Co/Ag based multilayered granular alloys" (2004) Milano, J.; Steren, L.B.; Llois, A.M. Journal of Magnetism and Magnetic Materials. 272-276(SUPPL 1):e931-e932
"Band contribution to the electronic transport in noncollinear magnetic materials: Application to LaMn2Ge2" (2004) Di Napoli, S.;Bihlmayer, G.;Blügel, S. (...)Llois, A.M. Physica B: Condensed Matter. 354(1-4 SPEC ISS):154-157
"Toluene adsorption on VSbO4(110): A study of an electronic structure" (2003) Irigoyen, B.L.; Juan, A.; Larrondo, S.A.; Amadeo, N.E. Brazilian Journal of Chemical Engineering. 20(1):39-44
"Bond orders and their relationships with cumulant and unpaired electron densities" (2003) Torre, A.; Lain, L.; Bochicchio, R. Journal of Physical Chemistry A. 107(1):127-130
"On the theoretical determination of the static dipole polarizability of intermediate size silicon clusters" (2002) Bazterra, V.E.; Caputo, M.C.; Ferraro, M.B.; Fuentealba, P. Journal of Chemical Physics. 117(24):11158-11165
"Calculation of transport properties of Co-Ag-based multilayered granular alloys" (2002) Milano, J.; Llois, A.M.; Steren, L.B. Physica B: Condensed Matter. 320(1-4):146-148
"DFT study of electronic structure of saccharin, thiosaccharin, and their respective ions: Effects of metal coordination on thiosaccharinate electronic structure" (2002) Branda, M.M.;Castellani, N.J.;Tarulli, S.H. (...)Contreras, R.H. International Journal of Quantum Chemistry. 89(6):525-534
"Is there a bridging ligand in metal-substituted zinc β-lactamases? A spectroscopic and theoretical answer" (2002) Estiú, G.L.;Rasia, R.M.;Cricco, J.A. (...)Zerner, M.C. International Journal of Quantum Chemistry. 88(1):118-132
"Path integral-molecular dynamics study of electronic states in supercritical water" (2002) Laria, D.; Skaf, M.S. Journal of Physical Chemistry A. 106(35):8066-8069
"Structure and spin-state energetics of an iron porphyrin model: An assessment of theoretical methods" (2002) Scherlis, D.A.; Estrin, D.A. International Journal of Quantum Chemistry. 87(3):158-166
"Lyotropic behavior of diruthenium (II,III) alkoxybenzoates in dodecane" (2002) Rusjan, M.;Donnio, B.;Heinrich, B. (...)Guillon, D. Langmuir. 18(26):10116-10121
"Electron solvation in aqueous reverse micelles: Equilibrium properties" (2002) Laria, D.; Kapral, R. Journal of Chemical Physics. 117(16):7712-7718
"Electronic structure and bonding of hydrogen in a screw dislocated bcc Fe" (2001) Juan, A.; Irigoyen, B.; Gesari, S. Applied Surface Science. 172(1-2):8-17
"Surface and electronic structure of titanium dioxide photocatalysts" (2000) Bilmes, S.A.; Mandelbaum, P.; Alvarez, F.; Victoria, N.M. Journal of Physical Chemistry B. 104(42):9851-9858
"Pair population analysis within AIM theory" (2000) Bochicchio, R.; Ponec, R.; Lain, L.; Torre, A. Journal of Physical Chemistry A. 104(40):9130-9135
"Classical description of threshold effects in ion-atom ionization collisions" (2000) Fiol, J.; Courbin, C.; Rodríguez, V.D.; Barrachina, R.O. Journal of Physics B: Atomic, Molecular and Optical Physics. 33(23):5343-5355
"On the metallic behavior of Co clusters" (2000) Aguilera-Granja, F.; Montejano-Carrizales, J.M.; Guevara, J.; Llois, A.M. Solid State Communications. 113(3):147-151
"Hydrogen on the Fe (1̄12) surface and hydrogen pairs near bcc mixed (a/2)[11̄1] dislocation: Electronic structure" (2000) Juan, A.; Brizuela, G.; Irigoyen, B.; Gesari, S. Surface Science. 466(1-3):97-110
"The effect of spillover in the electronic and magnetic properties of Ni, Co, and Fe clusters" (1998) Guevara, J.; Parisi, F.; Llois, A.M.; Weissmann, M. Computational Materials Science. 10(1-4):440-443