|
61 |
"Ab initio study of the molecular activation mechanism of the
histamine H2-receptor" by F.J. Luque
and F. Illas, J. Chim. Phys., 87 (1990) 1569 |
|
60 |
"On the performance of atomic natural orbital basis sets A full
configuration interaction study" by F. Illas, J.M. Ricart , J. Rubio and P.S. Bagus,
J. Chem. Phys., 93 (1990) 4982 |
|
59 |
"Chemisorption of group-III metals on the Si(111) and Ge(111) surfaces
An ab initio study" by J.M. Ricart, J.
Rubio and F. Illas, Phys. Rev. B, 42 (1990) 5212 |
|
58 |
"Reliability of one-electron approaches in chemisorption cluster model
calculations Role of core-polarization and core-valence correlation effects"
by F. Illas, J. Rubio, J.M. Ricart and J.P. Daudey, J. Chem. Phys., 93 (1990) 2521 |
|
57 |
"Electronic structure of Rh, RhH and Rh2
as derived from ab initio configuration interaction calculations" by
F. Illas, J. Rubio, J. Cañellas and J.M. Ricart, J. Chem. Phys., 93 (1990) 2603 |
|
56 |
"Ab Initio study of the ground and low-lying states of FeH" by M. Sodupe,
J.M. Lluch, A. Oliva, F. Illas and J. Rubio, J.
Chem. Phys., 92 (1990) 2478 |
|
55 |
"Chemisorption of atomic hydrogen on rhodium an ab initio
cluster-model approach" by J.C. Paniagua and F. Illas, Chem. Phys.
Lett., 170 (1990) 561 |
|
54 |
"Non-empirical cluster-model study of the relaxation of (111) surfaces
of C, Si and Ge" by V. Barone, C. Minichino,
N. Russo, M. Toscano, F. Illas, J. Rubio, J. Mol. Struct. (THEOCHEM), 204 (1990) 325 |
|
53 |
"Comparative study of the Molecular Electrostatic Potential obtained
from different wavefunctions. Reliability of the semiempirical MNDO
Wavefunction" by F.J. Luque, F. Illas and
M. Orozco, J. Comput. Chem., 11 (1990) 416 |
|
52 |
"Monte Carlo study of the vibrational frequency of halogen atoms
chemisorbed on Ag(100) Frequency versus coverage relationships" by
E. Vilaseca and F. Illas, Chem. Phys. Lett., 159 (1989) 165 |
|
51 |
"Taking into account non-dynamical correlation effects in ab initio
chemisorption cluster model calculations" by F. Illas, J. Rubio, M. Bachs and J.M. Ricart, J. Mol.
Struct. (THEOCHEM), 202 (1989) 315 |
|
50 |
"Neutral versus ionic interactions in ab initio cluster model
calculations Halogens on mercury" by M. Blanco, J.M. Ricart, J. Rubio and F. Illas, J. Electroanal.
Chem., 267 (1989) 243 |
|
49 |
"Ab initio self-consistent field and configuration interaction study
of Cu5O and Ag5O as models for oxygen chemisorption on
Cu(100) and Ag(100)" by F. Illas, M. Bachs,
J. Rubio and J.M. Ricart, J. Chem. Phys., 91 (1989)
5466 |
|
48 |
"Ground and low-lying states of FeH+
as derived from ab initio self-consistent field and configuration interaction
calculations" by M. Sodupe, J.M. Lluch, A. Oliva, F. Illas and J. Rubio, J. Chem. Phys.,
90 (1989) 6436 |
|
47 |
"Ab initio cluster model approach to the chemisorption on mercury.
Halogens and halides" by M. Blanco, J. Rubio and F. Illas, J. Electroanal. Chem., 261 (1989) 39 |
|
46 |
"Chemisorption of atomic aluminium on Si(111) Evidence for an
adsorbate-induced relaxation based on ab initio cluster-model calculations"
by J. Rubio, F. Illas and J.M. Ricart, Phys. Rev.
B, 38 (1988) 10700 |
|
45 |
"Approximate natural orbitals and the convergence of a second-order
many-body perturbation theory (CIPSI) algorithm" by F. Illas, J.
Rubio, and J.M. Ricart, J. Chem. Phys., 89 (1988)
6376 |
|
44 |
"Doublet instability and the molecular structure of AlO2"
by J. Rubio, J.M. Ricart and F. Illas, J. Comput. Chem., 9 (1988) 836 |
|
43 |
"A theoretical study of the NO-C10H8 system as a
model for the NO-graphite interaction" by E. Iaconis,
F. Illas, N. Russo and M. Toscano, Gazz. Chim. Italiana, 118 (1988) 603 |
|
42 |
"Ab initio cluster model approach to the chemisorption of hydrogen on
mercury" by M. Blanco, J. Rubio and F. Illas, J. Electroanal.
Chem., 241 (1988) 105 |
|
41 |
"Dynamical and non-dynamical correlation effects in ab initio
chemisorption cluster model calculations. Ground and low lying states of H on
Cu(100) and Ag(100)" by F. Illas, J. Rubio, and J.M. Ricart, J. Chem. Phys., 88 (1988) 260 |
|
40 |
"The role of d electrons in ab initio chemisorption cluster model
calculations. Atomic hydrogen on Cu(100) and Ag(100)" by F. Illas,
J. Rubio and J.M. Ricart, Solid State Comm., 65
(1988) 605 |
|
39 |
"Relationships between the activity of some H2-receptor agonists of
histamine and their ab initio molecular electrostatic potential (MEP) and
electron density comparison coefficients" by F.J. Luque, F. Sanz, F. Illas, R. Pouplana
and Y.G. Smeyers, Eur. J. Med. Chem. , 23 (1988) 7 |
|
38 |
"On the inversion barriers of group 15 tricoordinate hydrides and halides
An ab initio study using analytical gradients" by A. Clotet, J. Rubio and F. Illas, J.Mol.
Struct. (THEOCHEM), 164 (1988) 351 |
|
37 |
"Molecular structure and vibrational frequencies of AlxOy (x=1,2;y=1-3) derived from ab
initio calculations" by J. Masip, A. Clotet, J.M. Ricart, F. Illas
and J. Rubio, Chem. Phys. Lett., 144 (1988) 373 |
|
36 |
"On the mechanism of histamine H2 receptor activation" by
F.J. Luque, F. Illas and R. Pouplana,
Mol. Pharm., 32 (1987) 557 |
|
35 |
"Mixed pseudo-potential approach to the on-top chemisorption of atomic
hydrogen on the (100) silver surface" by F. Illas, R. Pouplana, J. Rubio and J.M. Ricart,
J. Electroanal Chem., 216 (1987) 29 |
|
34 |
"The molecular structure of bicyclo [1.1.0] tetraarsane from ab initio calculations using analytical gradients" by J. Rubio, R. Pouplana and F. Illas, J. Mol. Struct. (THEOCHEM), 150 (1987) 283 |
|
33 |
"Estudio ab initio de la adsorción de los metales del grupo III en Si(111)" by J. Rubio, F. Illas y J.M. Ricart, Studia Chemica, Ediciones Universidad de Salamanca, Nº extraodinario en homenaje al Dr. Miguel Angel Herráez Zarza ,11 (1987) 47 |
|
32 |
"Estudio de la correlación electrónica en la interacción de hidrógeno atómico con el cluster Be14" by J.M. Ricart, J. Rubio y F. Illas, Studia Chemica, Ediciones Universidad de Salamanca, Nº extraodinario en homenaje al Dr. Miguel Angel Herráez Zarza, 11 (1987) 123 |
|
31 |
"Vibrational frequencies of halogens adsorbed on Ag(100) based on ab
initio cluster model calculations" by F. Illas, J. Rubio, J.M. Ricart and J.A. Garrido, J. Electroanal
Chem., 200 (1986) 47 |
|
30 |
"Nonempirical cluster model study of the chemisorption of atomic
hydrogen on the (111) surface of diamond-like surfaces" by V.
Barone, F. Lelj, N. Russo, M. Toscano, F. Illas and
J. Rubio, Phys. Rev. B, 34 (1986) 7203 |
|
29 |
"Theoretical Evidence for two geometrical isomers of AgO2"
by F. Illas, J. Rubio, J.M. Ricart and P.Ll. Cabot, J. Am. Chem. Soc., 108 (1986) 7893 |
|
28 |
"The effect of electron correlation in the Ben and H-Ben
systems (n=3,4,5)" by J. Rubio, F. Illas and J.M. Ricart, Afinidad, Nº extraodinario dedicado a la 1ª reunión |
|
27 |
"Molecular structure of GaO2, InO2 and TlO2. An ab initio study" by P.Ll. Cabot, F. Illas, J.M. Ricart and J. Rubio, Afinidad, Nº extraodinario dedicado a la 1ª reunión del "Grup de Química Quàntica de l' Institut d'Estudis Catalans", 43 (1986) 467 |
|
26 |
"Inexpensive determinations of valence virtual MOs for CI calculations"
by F. Illas, M. Merchan, M. Pelissier
and J.P. Malrieu, Chem. Phys., 107 (1986) 361 |
|
25 |
"A theoretical study of the nitrogen-graphite system" by V.
Barone, F. Lelj, E. Iaconis,
F. Illas and N. Russo, J. Mol. Struct. (THEOCHEM), 32 (1986) 277 |
|
24 |
"The effect of electron correlation in the interaction of atomic
hydrogen with Ben clusters (n=3-7)" by J. Rubio, F. Illas
and J.M. Ricart, J. Chem. Phys., 84 (1986) 3311 |
|
23 |
"Molecular structure, vibrational frequencies and ionization
potentials of tin dihalides. An ab initio SCF and CI Study" by J.M. Ricart, J. Rubio and F. Illas, Chem. Phys. Lett., 123
(1986) 528 |
|
22 |
"Convergence of a multireference second-order MBPT method (CIPSI)
using a zero-order wavefunction derived from an MCSCF calculation"
by J. Rubio, J.J. Novoa and F. Illas, Chem. Phys.
Lett., 126 (1986) 98 |
|
21 |
"Ab Initio study of the superoxides of group
13 metals" by P.Ll. Cabot, F. Illas, J.M. Ricart and J. Rubio, J. Phys. Chem., 90 (1986) 30 |
|
20 |
"Quantum-mechanical study of the chemisorption of atomic and molecular
oxygen on graphite clusters" by V. Barone, F. Lelj,
E. Iaconis, F. Illas, N. Russo and A. Jounou, J. Mol. Struct. (THEOCHEM), 136 (1986) 313 |
|
19 |
"Interpretation of the chemisorption bond based in the partitioning
energy scheme in the RHF-MINDO/3 method Adatoms on graphite" by R. Caballol, J. Igual, J. Rubio
and F. Illas, J. Mol. Struct. (THEOCHEM), 136 (1986) 303 |