|
121 |
"Active sites of Pt surfaces from ab initio cluster model molecular
electrostatic potential maps" by |
|
120 |
"Performance of correlation functionals in ab initio chemisorption
cluster model calculations: Alkali metals on Si (111)" by A. Clotet, J.M. Ricart, J.Rubio, , F.Illas,
E. San Fabián and F. Moscardó, Phys.Rev.B.,52
(1995) 11998 |
|
119 |
"Origin of the vibrational shift of CO chemisorbed on Pt (111)"
by F.Illas, S.Zurita, J.Rubio and A.M.
Marquez, Phys.Rev.B., 52 (1995) 12372 |
|
118 |
"Role of surface heterogeneity in the chemical bond of MgO: Ionic
character of regular and defect surface sites" by C. Sousa, J.A. Mejias, G. Pacchioni and F.
Illas, Chem.Phys.Lett. 249
(1996) 123 |
|
117 |
"Origin of magnetic coupling in La2CuO4"
by J. Casanovas, J. Rubio and F. Illas, Phys. Rev.
B, 53 (1996) 945 |
|
116 |
"On modelling the interaction of CO on the MgO (100) surface"
by J.A. Mejias,A.M. Marquez, J. Fernandez Sanz, M. Fernandez Garcia, J.M. Ricart, C. Sousa and F. Illas, Surf.Sci.
327 (1995) 59 |
|
115 |
"Theoretical evidence for the existence of excitons in MgO"
by C.Sousa, F.Illas, J.M.Ricart and P.S.Bagus, Chem.Phys.Lett., 239
(1995)263 |
|
114 |
"Does the electronegativity scale apply to ionic crystals as to molecules ? A theoretical study on the bonding character
in Molecular and crystalline Alkaline-Earth Oxides based on dipole moments"
by G. Pacchioni and F. Illas, Chem.Phys.,
199 (1995) 155 |
|
113 |
"Nature of bonding of alkali metals to Si(111)"
by A. Clotet, J. M. Ricart
J. Rubio and F. Illas, Phys. Rev. B, 51 (1995) 1581 |
|
112 |
"Ionic-covalent transition in titanium oxides" by C. Sousa
and F. Illas, Phys. Rev. B, 50 (1994) 13974 |
|
111 |
"Ab initio cluster model calculations on the chemisorption of CO2
and SO2 probe molecules on MgO and CaO(100) surfaces. A
theoretical measure of oxide basicity" by G. Pacchioni,
J.M. Ricart and F. Illas, J. Am. Chem. Soc., 116
(1994) 10152 |
|
110 |
"Pressure dependence of magnetic coupling in ionic solids from ab
initio cluster model calculations" by J. Casanovas and F. Illas, J.
Chem. Phys., 101 (1994) 7683 |
|
109 |
"Ground and excited states of KNiF3 An
ab initio cluster model approach" by J. Casanovas and F. Illas,
Phys. Rev. B, 50 (1994) 3789 |
|
108 |
"An ab initio cluster model study of magnetic coupling in KNiF3"
by J. Casanovas and F. Illas, J. Chem. Phys., 100 (1994) 8257 |
|
107 |
"Effect of the Madelung potential value and symmetry on the adsorption
properties of adsorbate / oxide systems" by M. Fernández-García, J.
C. Conesa and F. Illas, Surf. Sci. 349 (1996) 207 |
|
106 |
"Bonding of atomic oxygen to Cu(100) and
Ag(100) surfaces. A study of the nature of the interaction" by J. M.
Ricart, J. Torras, F.
Illas and J. Rubio, Surf. Sci., 107 (1994) 307 |
|
105 |
"Bonding geometry and mechanism of NO adsorbed on Cu2O(111): NO activation by Cu+ cations"
by M. Fernández-García, J. C. Conesa, P. S. Bagus,
J. Rubio and F. Illas, J. Chem. Phys. 101 (1994) 10134 |
|
104 |
"Electronic and geometrical structure of Pt3 and Pt4
An ab initio one electron proposal" by J. Rubio, S. Zurita, J.C. Barthelat and F.
Illas, Chem. Phys. Lett., 217, 283 |
|
103 |
"Shifts in Adsorbate Vibrational Frequencies due to Internal Electric
Fields" by P.S. Bagus and F. Illas, Chem.
Phys. Lett., 224 (1994) 576 |
|
102 |
"Cluster model description of the chemisorption bond. Effect of the
cluster model electronic state" by J.M. Ricart,
J. Rubio, F. Illas and P.S. Bagus, Surf. Sci., 304
(1994) 335 |
|
101 |
Excited states of MgO A cluster model study" by P.S. Bagus,
F. Illas and C. Sousa, J. Chem. Phys., 100 (1993) 2943 |
|
100 |
"Character of the electronic ground state and of charge transfer
excited states in ionic solids An ab initio cluster
model approach" by J. Casanovas, A. Lorda,
C. Sousa and F. Illas, Int. J. Quantum Chem.,52 (1994) 281 |
|
99 |
"Valence bond reading of ab initio molecular orbital cluster model
wavefunctions The nature of the chemical bond in
corundum" by A. Clotet, J.M. Ricart, C. Sousa and F. Illas, J. Elect. Spec. & Rel.
Phen.,69 (1994) 65 |
|
98 |
"Topological analysis of charge density in ionic solids" by
C. Sousa, F. Illas, C. Bo and J.M. Poblet, Chem.
Phys. Lett., 215 (1993) 97 |
|
97 |
"Towards an ab initio description of magnetism in ionic solids"
by F. Illas, J. Casanovas, M.A.García-Bach,
R. Caballol and O.Castell,
Phys. Rev. Lett., 71 (1993) 3549 |
|
96 |
"Can corundum be described as an ionic oxide?" by C. Sousa,
F. Illas and G. Pacchioni, J. Chem. Phys., 99
(1993) 6818 |
|
95 |
"The orthogonal valence bond interpretation of ab initio chemisorption
cluster model wavefunctions" by A. Clotet,
J.M. Ricart, J. Rubio and F. Illas, Chem. Phys.,
177 (1993) 61 |
|
94 |
"Measures of ionicity of alkaline-earth oxides from the analysis of ab
initio cluster wavefunctions" by G. Pacchioni,
C. Sousa, F. Illas, F. Parmigiani and P.S. Bagus,
Phys. Rev. B, 48 (1993) 11573 |
|
93 |
"The analysis of the chemisorption bond from uncorrelated and
correlated cluster model wavefunctions" by J. M. Ricart,
A. Clotet, F. Illas and J. Rubio, J. Chem. Phys.,
100 (1994) 1988 |
|
92 |
"Bonding of atomic oxygen to Cu(100) and
Ag(100) surfaces A theoretical comparative study" by J. Torras, J.M. Ricart, F. Illas
and J. Rubio, Surf. Sci., 297 (1993) 57 |
|
91 |
"The nature of the chemical bond in simple oxides A Theoretical
journey from the ionic model to the ab initio configuration interaction
approach" by F. Illas, A. Lorda, J. Rubio,
J.B. Torrance and P.S. Bagus, J. Chem. Phys., 99
(1993) 389 |
|
90 |
"The ionicity of halogens chemisorbed on mercury revisited"
by J. Rubio, J.M. Ricart, J. Casanovas, M. Blanco and F. Illas, J. Electroanal.
Chem., 359 (1993) 105 |
|
89 |
"The cluster model configuration interaction approach to the study of
chemisorption on metal and semiconductor surfaces" by F. Illas, J.Rubio and J.M. Ricart, J. Mol. Struct. (THEOCHEM), 287 (1993) 167 |
|
88 |
"The optical gap of alkaline-earth oxides A Cluster model study based
on local excitations" by A. Lorda, F. Illas,J.
Rubio and J.B. Torrance, Anales de Física , Nº extraordinario correspondiente al "I South European Conference on
Atomic and Molecular Physics", 90 (1994) 161 |
|
87 |
"Quantum Chemical Study of the bond activation for NO adsorbed on a Cu
surface" by M. Fernández-García, J.C. Conesa and F. Illas, Solid
State Ionics, 63-65 (1993) 777 |
|
86 |
"Madelung fields from optimized point charges for ab initio cluster
model calculations on ionic systems" by C. Sousa, J. Casanovas, J. Rubio and F. Illas, J. Comput.
Chem., 14 (1993) 680 |
|
85 |
"Ab initio valence-bond cluster model for ionic solids Alkaline-earth
oxides" by A. Lorda, F. Illas, J. Rubio
and J.B. Torrance, Phys. Rev B, 47 (1993) 6207 |
|
84 |
"The bonding mechanism of NO to Cu(111) An ab
initio molecular orbital cluster model study" by M.
Fernández-García, J.C. Conesa and F. Illas, Surf. Sci., 280 (1993) 441 |
|
83 |
"A numerical test on the size-consistency of some multireference
configuration interaction approaches" by J. Rubio, A. Povill, F. Illas and J.P. Malrieu,
Chem. Phys. Lett., 200 (1992) 559 |
|
82 |
"Quasi-classical trajectory study of the dynamics of the reaction O (3P)
+ CS2 (X 1Sg+) -> CS (X 1S+) + SO (X 3S-) using two model potential energy surfaces" by A. Aguilar, M. González,
F. Illas, J. Rubio and R. Sayós, Chem. Phys, 161
(1992) 99 |
|
81 |
"The nature of the bonding of atomic Al to Si(111)
Is there a specific site-bond relationship?" by F. Illas, J.M. Ricart, J. Casanovas and J. Rubio, Surf. Sci., 275 (1992)
459 |
|
80 |
"Studies of the Cu-O bond in cupric oxide by X-Ray photoelectron
spectroscopy and ab-initio electronic structure models" by F.
Parmigiani, G. Pacchioni, F. Illas and P.S. Bagus, J Elect. Spec. & Rel
Phenomena., 59 (1992) 255 |
|
79 |
"Basis-Modified hydrogen atoms as embedding atoms in ab initio
chemisorption cluster model calculations on Si surfaces" by F.
Illas, L. Roset, J.M. Ricart
and J. Rubio, J. Comput. Chem., 14 (1993) 1534 |
|
78 |
"Evidence for two different ways of bonding of Al to Si(111)" by F. Illas, J.M. Ricart,
J. Casanovas and J. Rubio, Phys. Rev. B, 47 (1993) 2417 |
|
77 |
"Decomposition of the chemisorption bond by constrained variations
Order of the variations and construction of the variational spaces"
by P.S. Bagus and F. Illas, J. Chem. Phys, 96
(1992) 8962 |
|
76 |
"Treating large intermediate spaces in the CIPSI method through a
direct selected CI algorithm" by A. Povill,
J. Rubio and F. Illas, Theoret.
Chim. Acta, 82 (1991) 229 |
|
75 |
"Reliability of atomic natural orbital basis set in calculations
involving pseudopotentials" by C. Sousa, J. Rubio
and F. Illas, J. Comput. Chem., 13 (1992) 148 |
|
74 |
"Chemisorption cluster model approach for atomic adsorbates on metal
and semiconductor surfaces" by J. Rubio, J.M. Ricart
and F. Illas, Trends in Chemical Physics Research, 1 (1991) 143 |
|
73 |
"Bonding geometry and bonding character of thiocyanate adsorbed on a Ag(100) surface" by G. Pacchioni,
F. Illas, M.R. Philpott and P.S. Bagus, J. Chem.
Phys., 95 (1991) 4678 |
|
72 |
"Evidence for oxygen island formation on Al(111)
Cluster model theory and X-ray photoelectron spectroscopy" by P.S. Bagus, C.R. Brundle, F. Illas,
F. Parmigiani and G. Polzonetti, Phys. Rev. B, 44
(1991) 9025 |
|
71 |
"An analysis of 3d correlation effects in the bonding of atomic oxygen
to Cu(100)" by F. Illas, J. Rubio and J.M. Ricart, J. Chem. Phys., 95 (1991) 4225 |
|
70 |
"Different bonding for different sites in Al/Si(111)
A theoretical study" by J. Casanovas, J. Rubio, J.M. Ricart and F. Illas, Chem. Phys. Res., 2 (1991) 33 |
|
69 |
"Differential correlation effects in chemisorption cluster model
calculations An FCI Study" by J. Casanovas, J. Rubio
and F. Illas, Chem. Phys. Lett., 180 (1991) 578 |
|
68 |
"Selected versus complete configuration interaction expansions"
by F. Illas, J. Rubio, J.M. Ricart and P.S. Bagus, J. Chem. Phys., 95 (1991) 1877 |
|
67 |
"Effect of electron Correlation on the Electrostatic Potential
Distribution of Molecules" by F.J. Luque,
M. Orozco, F. Illas and J. Rubio, J. Am. Chem. Soc., 113 (1991) 5203 |
|
66 |
"X-ray photoelectron spectroscopy of oxygen adsorbates on Al(111) Theory and experiment" by P.S. Bagus, F. Parmigiani, G. Polzonetti,
F. Illas and C.R. Brundle, J. Vac. Sci. Technol. A,
9 (1991) 1747 |
|
65 |
"An ab initio study of the collinear reaction of Fe+(4F)
and Fe+(6D) with H2" by M. Sodupe, J.M. Lluch , A. Oliva, F. Illas and J. Rubio, J. Chem. Phys., 94
(1991) 4352 |
|
64 |
"On the potential energy surface for collinear OH2+
(4S-)" by
F. Illas, P.S. Bagus, J. Rubio and M. González, J.
Chem. Phys., 94 (1991) 3774 |
|
63 |
"Theoretical analysis of the bonding of oxygen to Cu(100)"
by P.S. Bagus and F. Illas, Phys. Rev. B, 42 (1991)
10852 |
|
62 |
"All electron versus pseudopotentials in ab initio chemisorption
cluster model calculations" by F. Illas and P.S. Bagus,
J. Chem. Phys., 94 (1991) 1236 |