Francesc Illas
机构: Departament de Ciència de Materials i Química Fisica & IQTCUB, Universitat de Barcelona
主页: ub.edu
每年引用次数
引用次数
引用: 36,271
H-指数: 93
I10-指数 : 561
出版物: 831
La química computacional, una herramienta útil en la industria del petróleo
Frances Illas Riera , Mónica Fernández , Diego Valencia , Isidoro García Cruz
Química e industria: QeI ( 591) 38 -42
2010
Química Computacional: más allá de los números
Ángel Morales García , Francesc Viñes , Frances Illas Riera
Anales de Química de la RSEQ ( 4) 227 -240
2022
Ab initio study of the optical transitions of F centers at low-coordinated sites of the MgO surface
Carmen Sousa , Gianfranco Pacchioni , Fransesc Illas
Surface Science 429 ( 1) 217 -228
56
1999
Ab initio cluster model comparative study of atomic oxygen and sulfur chemisorption on Pt(111) surfaces : Relevance to heterogenous catalysis
F. Illas , J. M. Ricart , A. Clotet
Preprints-American Chemical Society Division of Petroleum Chemistry 42 ( 1) 46 -47
1997
Estudio teórico de la desorción de Na y K de SiO 2 estimulada por la acción de fotones o electrones
T. E. Madey , D. Domínguez Ariza , G. Pacchioni , N. López
1<SUP>er</SUP> Congreso Nacional de Astrofísica Molecular: Una visión general del potencial de los grupos de química españoles anters los nuevos desafíos de la Astrofísica 57
2003
Excited states of MgO: A cluster model study
P. S. Bagus , F. Illas , C. Sousa
Journal of Chemical Physics 100 ( 4) 2943 -2946
22
1994
The analysis of the chemisorption bond from uncorrelated and correlated cluster model wave functions
J. M. Ricart , A. Clotet , F. Illas , J. Rubio
Journal of Chemical Physics 100 ( 3) 1988 -1994
26
1994
Bonding geometry and mechanism of NO adsorbed on Cu2O(111): NO activation by Cu+ cations
M. Fernández‐García , J. C. Conesa , P. S. Bagus , J. Rubio
Journal of Chemical Physics 101 ( 11) 10134 -10139
27
1994
Physical mechanisms responsible for core-level shifts of alkali metals adsorbed on Si(111)
A. Clotet , J.M. Ricart , F. Illas
Surface Science 364 ( 1) 89 -98
14
1996
The bonding mechanism of NO to Cu(111): An ab initio molecular orbital cluster model study
M. Fernández-García , J.C. Conesa , F. Illas
Surface Science Letters 280 ( 3) 441 -449
1
1993
Topological analysis of charge density in ionic solids
C. Sousa , F. Illas , C. Bo , J.M. Poblet
Chemical Physics Letters 215 ( 1) 97 -102
19
1993
Electronic and geometrical structures of Pt3 and Pt4. An ab initio one-electron proposal
J. Rubio , S. Zurita , J.C. Barthelat , F. Illas
Chemical Physics Letters 217 ( 3) 283 -287
30
1994
Doublet instability and the molecular structure of AlO2
J. Rubio , J. M. Ricart , F. Illas
Journal of Computational Chemistry 9 ( 8) 836 -843
34
1988
Comparative study of the molecular Electrostatic potential obtained from different wavefunctions. Reliability of the semiempirical MNDO wavefunction
F. J. Luque , F. Illas , M. Orozco
Journal of Computational Chemistry 11 ( 4) 416 -430
87
1990
Bonding of atomic oxygen to Cu(100) and Ag(100) surfaces: a theoretical comparative study
J. Torras , J.M. Ricart , F. Illas , J. Rubio
Surface Science 297 ( 1) 57 -65
24
1993
The nature of the bonding of atomic Al to Si(111): is there a specific site-bond relationship?
F. Illas , J.M. Ricart , J. Casanovas , J. Rubio
Surface Science 275 ( 3) 459 -472
17
1992
Accurate Prediction of Large Antiferromagnetic Interactions in High- T c HgBa 2 Ca n − 1 Cu n O 2 n + 2 + δ ( n = 2 , 3 ) Superconductor Parent Compounds
D. Muñoz , F. Illas , I. de P. R. Moreira
Physical Review Letters 84 ( 7) 1579 -1582
2000
Cu as a one-electron atom: Molecular structure and dissociation energy of CuOH
F. Illas , J. Rubio , J.C. Barthelat
Chemical Physics Letters 119 ( 5) 397 -402
31
1985
Convergence of a multireference second-order mbpt method (CIPSI) using a zero-order wavefunction derived from an MS SCF calculation
J. Rubio , J.J. Novoa , F. Illas
Chemical Physics Letters 126 ( 1) 98 -102
19
1986
Molecular structure, vibrational frequencies and ionization potential of tin dihalides. An ab initio SCF and CI study
J.M. Ricart , J. Rubio , F. Illas
Chemical Physics Letters 123 ( 6) 528 -532
14
1986
Francesc Viñes Josep Ricart Ibério de P.R. Moreira Gianfranco Pacchioni Jose A Rodriguez Carmen Sousa Stefan T. Bromley Núria López Konstantin Neyman Ángel Morales-García José R. B. Gomes Paul S Bagus Ping Liu Javier Carrasco Jordi Casanovas Albert Bruix Annapaola Migani Daniel Torres Alberto Roldan Federico Calle-Vallejo