Structure and bonding mechanism of cyanide adsorbed on Pt(1 1 1)AMPLE, Francisco; CLOTET, Anna; RICART, Josep M et al.Surface science. 2004, Vol 558, Num 1-3, pp 111-121, issn 0039-6028, 11 p.Article

CAT 96 International Conference on Theoretical Aspects of Heterogeneous CatalysisILLAS, Francesc; BAGUS, Paul S; RICART, Josep M et al.Journal of molecular catalysis. A, Chemical. 1997, Vol 119, Num 1-3, issn 1381-1169, 472 p.Conference Proceedings

Metal-support interaction : A theoretical approachBLYHOLDER, G.Journal of molecular catalysis. A, Chemical. 1997, Vol 119, Num 1-3, pp 11-17, issn 1381-1169Conference Paper

On the effectiveness of partial oxidation of propylene by gold: A density functional theory studyROLDAN, Alberto; TORRES, Daniel; RICART, Josep M et al.Journal of molecular catalysis. A, Chemical. 2009, Vol 306, Num 1-2, pp 6-10, issn 1381-1169, 5 p.Article

Adsorption properties and vibrational spectra of propyne adsorbed on Rh(111). Comparison with other (111) metal surfacesVALCARCEL, Ana; CLOTET, Anna; ILLAS, Francesc et al.PCCP. Physical chemistry chemical physics (Print). 2007, Vol 9, Num 2, pp 311-317, issn 1463-9076, 7 p.Article

Ab initio embedding studies of chemisorption on metal surfaces : interaction of small C-N containing molecules with Ni(111)YANG, H.Journal of molecular catalysis. A, Chemical. 1997, Vol 119, Num 1-3, pp 425-436, issn 1381-1169Conference Paper

Theoretical characterization of iron and manganese porphyrins for catalyzed saturated alkane hydroxylationsTORRENS, F.Journal of molecular catalysis. A, Chemical. 1997, Vol 119, Num 1-3, pp 393-403, issn 1381-1169Conference Paper

Adsorption of CO and CN^- on transition metal surfaces: a comparative study of the bonding mechanismAMPLE, Francisco; CURULLA, Daniel; FUSTER, Franck et al.Surface science. 2002, Vol 497, Num 1-3, pp 139-154, issn 0039-6028Article

Fe and B substitution in ZSM-5 zeolites : A quantum-mechanical studyCHATTERJEE, A; CHANDRA, A. K.Journal of molecular catalysis. A, Chemical. 1997, Vol 119, Num 1-3, pp 51-56, issn 1381-1169Conference Paper

Structure of a mononuclear rhenium catalyst supported on MgO : An ab initio studyMARQUEZ, A. M; FERNANDEZ SANZ, J.Journal of molecular catalysis. A, Chemical. 1997, Vol 119, Num 1-3, pp 195-200, issn 1381-1169Conference Paper

d-d spectra of transition metal oxides by effective crystal field methodTCHOUGREEFF, A. L.Journal of molecular catalysis. A, Chemical. 1997, Vol 119, Num 1-3, pp 377-386, issn 1381-1169Conference Paper

When reconstruction comes around: Ni, Cu, and Au adatoms on δ-MoC(001)ASARA, Gian Giacomo; VINES, Francesc; RICART, Josep M et al.Surface science. 2014, Vol 624, pp 32-36, issn 0039-6028, 5 p.Article

Theoretical study of dehydrogenation and isomerisation reactions of propylene on Pt(111)VALCARCEL, Ana; RICART, Josep M; CLOTET, Anna et al.Journal of catalysis (Print). 2006, Vol 241, Num 1, pp 115-122, issn 0021-9517, 8 p.Article

Theoretical study of the structure of propene adsorbed on Pt(111)VALCARCEL, Ana; RICART, Josep M; CLOTET, Anna et al.Surface science. 2002, Vol 519, Num 3, pp 250-258, issn 0039-6028, 9 p.Article

Ab initio periodic pseudopotential Hartree-Fock calculations of O₂ dissociation on perfect Si(100) surfaceMARKOVITS, A; MINOT, C.Journal of molecular catalysis. A, Chemical. 1997, Vol 119, Num 1-3, pp 185-193, issn 1381-1169Conference Paper

Dissociative adsorption of H₂ on the Pd(111) surfaceDONG, W; KRESSE, G; HAFNER, J et al.Journal of molecular catalysis. A, Chemical. 1997, Vol 119, Num 1-3, pp 69-76, issn 1381-1169Conference Paper

Dynamical simulations of the oxygen adsorption on the Ag(110) surfacePAZZI, V. I; TANTARDINI, G. F.Journal of molecular catalysis. A, Chemical. 1997, Vol 119, Num 1-3, pp 289-297, issn 1381-1169Conference Paper

Effect of the Madelung potential in the structure and bonding of metal-oxide systems : Cu on MgO(100)LOPEZ, N; ILLAS, F.Journal of molecular catalysis. A, Chemical. 1997, Vol 119, Num 1-3, pp 177-183, issn 1381-1169Conference Paper

Combining ab initio techniques with analytical potential functions. A study of zeolite-adsorbate interactions for NH₃ on H-fauiasiteBRÄNDLE, M; SAUER, J.Journal of molecular catalysis. A, Chemical. 1997, Vol 119, Num 1-3, pp 19-33, issn 1381-1169Conference Paper

Comparative studies on the adsorption of small molecules at NaCl and MgO surfacesJUG, K; GEUDTNER, G.Journal of molecular catalysis. A, Chemical. 1997, Vol 119, Num 1-3, pp 143-153, issn 1381-1169Conference Paper

Mechanisms of oscillation generation in anodic reactions catalyzed by Ag nanostructuresRAGOISHA, G. A.Journal of molecular catalysis. A, Chemical. 1997, Vol 119, Num 1-3, pp 299-306, issn 1381-1169Conference Paper

Monte Carlo simulations of oscillationsJANSEN, A. P. J.Journal of molecular catalysis. A, Chemical. 1997, Vol 119, Num 1-3, pp 125-134, issn 1381-1169Conference Paper

Periodic ab initio study of the oxidizing sites in Ti-containing zeolitesZICOVICH-WILSON, C; DOVESI, R.Journal of molecular catalysis. A, Chemical. 1997, Vol 119, Num 1-3, pp 449-458, issn 1381-1169Conference Paper

Two simple models for computer simulation of self-assembled monolayersGRUNZE, M; PERTSIN, A. J.Journal of molecular catalysis. A, Chemical. 1997, Vol 119, Num 1-3, pp 113-123, issn 1381-1169Conference Paper

Chemistry of sulfur oxides on transition metal surfaces : BOC-MP analysisSELLERS, H; SHUSTOROVICH, E.Journal of molecular catalysis. A, Chemical. 1997, Vol 119, Num 1-3, pp 367-375, issn 1381-1169Conference Paper