QUANTUM CHEMICAL APPROACH TO THE CHEMISORPTION ON MERCURY. II: HALIDES = APPROCHE CHIMIQUE QUANTIQUE A LA CHIMISORPTION SUR LE MERCURE. II: LES HALOGENURESILLAS F; SANZ F; VIRGILI J et al.1982; JOURNAL OF ELECTROANALYTICAL CHEMISTRY AND INTERFACIAL ELECTROCHEMISTRY; ISSN 0022-0728; CHE; DA. 1982; VOL. 142; NO 1-2; PP. 31-37; BIBL. 20 REF.Article

A MINDO/3 APPROACH TO THE CHEMISORPTION OF HYDROGEN ON GRAPHITEILLAS F; SANZ F; VIRGILI J et al.1983; JOURNAL OF MOLECULAR STRUCTURE; ISSN 0022-2860; NLD; DA. 1983; VOL. 94; NO 1-2; PP. 79-86; BIBL. 31 REF.Article

A MINDO/3 APPROACH TO THE CHEMISORPTION ON GRAPHITE OF ELECTROPHILIC ADSORBATESILLAS F; SANZ F; VIRGILI G et al.1983; JOURNAL OF MOLECULAR STRUCTURE; ISSN 0022-2860; NLD; DA. 1983; VOL. 94; NO 1-2; PP. 87-93; BIBL. 24 REF.Article

QUANTUM CHEMICAL APPROACH TO THE CHEMISORPTION ON MERCURY. I: ATOMIC ADSORBATES = APPROCHE DE CHIMIE QUANTIQUE A LA CHIMISORPTION SUR DU MERCURE. I: ADSORBATS ATOMIQUESILLAS F; SANZ F; VIRGILI J et al.1982; J. ELECTROANAL. CHEM. INTERFACIAL ELECTROCHEM.; ISSN 0022-0728; CHE; DA. 1982; VOL. 137; NO 2; PP. 199-205; BIBL. 21 REF.Article

All electron versus pseudopotentials in ab initio chemisorption cluster model calculationsILLAS, F; BAGUS, P. S.The Journal of chemical physics. 1991, Vol 94, Num 2, pp 1236-1240, issn 0021-9606, 5 p.Article

Ab initio molecular structure of X_nH_2n compounds, (X=Si, Ge, Sn: n=3, 4)RUBIO, J; ILLAS, F.Journal of molecular structure. 1984, Vol 110, Num 1-2, pp 131-137, issn 0022-2860Article

Ab initio study of the molecular activation mechanism of the histamine H2-receptorLUQUE, F. J; ILLAS, F.Journal de chimie physique. 1990, Vol 87, Num 9, pp 1569-1582, issn 0021-7689, 14 p.Article

Theoretical analysis of the bonding of oxygen to Cu(100)BAGUS, P. S; ILLAS, F.Physical review. B, Condensed matter. 1990, Vol 42, Num 17, pp 10852-10857, issn 0163-1829, 6 p.Article

Shifts in adsorbate vibrational frequencies due to internal electric fieldsBAGUS, P. S; ILLAS, F.Chemical physics letters. 1994, Vol 224, Num 5-6, pp 576-580, issn 0009-2614Article

Decomposition of the chemisorption bond by constrained variations : order of the variations and construction of the variational spacesBAGUS, P. S; ILLAS, F.The Journal of chemical physics. 1992, Vol 96, Num 12, pp 8962-8970, issn 0021-9606Article

Chemisorption of atomic hydrogen on rhodium : an ab initio cluster-model approachPANIAGUA, J. C; ILLAS, F.Chemical physics letters. 1990, Vol 170, Num 5-6, pp 561-564, issn 0009-2614, 4 p.Article

Monte Carlo study of the vibrational frequency of halogen atoms chemisorbed on Ag(100): frequency versus coverage relationshipsVILASECA, E; ILLAS, F.Chemical physics letters. 1989, Vol 159, Num 2-3, pp 165-170, issn 0009-2614, 6 p.Article

Differential correlation effects in chemisorption cluster model calculations : an FCI studyCASANOVAS, J; RUBIO, J; ILLAS, F et al.Chemical physics letters. 1991, Vol 180, Num 6, pp 578-582, issn 0009-2614, 5 p.Article

An analysis of 3d correlation effects in the bonding of atomic axygen to Cu(100)ILLAS, F; RUBIO, J; RICART, J. M et al.The Journal of chemical physics. 1991, Vol 95, Num 6, pp 4225-4229, issn 0021-9606Article

Chemisorption of group-III metals on the Si(111) and Ge(111) surfaces : an ab inition studyRICART, J. M; RUBIO, J; ILLAS, F et al.Physical review. B, Condensed matter. 1990, Vol 42, Num 8, pp 5212-5220, issn 0163-1829Article

Ab initio cluster model approach to the chemisorption on mercury: halogens and halidesBLANCO, M; RUBIO, J; ILLAS, F et al.Journal of electroanalytical chemistry and interfacial electrochemistry. 1989, Vol 261, Num 1, pp 39-50, issn 0022-0728Article

Dynamical and nondynamical correlation effects in ab initio chemisorption cluster model calculations. Ground and low lying states of H on Cu(100) and Ag(100) = Effets de corrélation dynamique dans les calculs ab initio du modèle d'amas de la chimisorption. Etats fondamentaux et permanents faibles de H sur Cu(100) et Ag(100)ILLAS, F; RUBIO, J; RICART, J. M et al.The Journal of chemical physics. 1988, Vol 88, Num 1, pp 260-271, issn 0021-9606Article

On the use of frozen orbitals in molecular orbital cluster calculations: Cl on Si(111)MASIP, J; RUBIO, J; ILLAS, F et al.Chemical physics letters. 1985, Vol 120, Num 6, pp 513-516, issn 0009-2614Article

The adsorption of methyl nitrite on the Au(111) surfaceGOMES, J. R. B; ILLAS, F.Catalysis letters. 2001, Vol 71, Num 1-2, pp 31-35, issn 1011-372XArticle

²⁹Si solid state NMR of hydroxyl groups in silica from first principle calculationsCASANOVAS, J; PACCHIONI, G; ILLAS, F et al.Materials science & engineering. B, Solid-state materials for advanced technology. 1999, Vol 68, Num 1, pp 16-21, issn 0921-5107Article

The bonding mechanism of NO to Cu(111) : an ab initio molecular orbital cluster model studyFERNANDEZ-GARCIA, M; CONESA, J. C; ILLAS, F et al.Surface science. 1993, Vol 280, Num 3, pp 441-449, issn 0039-6028Article

Can corundum be described as an ionic oxide ?SOUSA, C; ILLAS, F; PACCHIONI, G et al.The Journal of chemical physics. 1993, Vol 99, Num 9, pp 6818-6823, issn 0021-9606Article

Treating large intermediate spaces in the CIPSI method through a direct selected CI algorithmPOVILL, A; RUBIO, J; ILLAS, F et al.Theoretica chimica acta. 1992, Vol 82, Num 3-4, pp 229-238, issn 0040-5744Article

Interpretation of the chemisorption bond based in the partitioning energy scheme in the RHF-MINDO/3 method: adatoms on graphiteCABALLOL, R; IGUAL, J; RUBIO, J et al.Journal of molecular structure. 1986, Vol 136, Num 3-4, pp 303-312, issn 0022-2860Article

The extent of relaxation of the α-Al₂O₃ (0001) surface and the reliability of empirical potentialsBAXTER, R; REINHARDT, P; LOPEZ, N et al.Surface science. 2000, Vol 445, Num 2-3, pp 448-460, issn 0039-6028Article