Assignment of the vibrational features in the Rh(111)x(2x2)-3CO adsorption structure using DFT calculations
R. Linke, D. Curulla, A. Clotet, J.M. Ricart, H. Niemantsverdriet
Chemical Physics Letters, 4(2002)503-507.

Chemisorption of molecular oxygen on Cu(100): a Hartree-Fock and density functional study
J.Torras, C. Lacaze-Dufaure, N. Russo, J.M. Ricart
Journal of Molecular Catalysis A: Chemical, 167(2001)109-113.

Density functional studies of the adsorption and decomposition of SO₂ on Cu(100)
J. Rodríguez, J.M. Ricart, A. Clotet, F. Illas
Journal of Chemical Physics, 115(2001)454-465.

M.. García-Hernández, A. Markovits, A. Clotet, J.M. Ricart, F. Illas
Interpretation of vibrational spectra in electrochemical environments from first-principle calculations: computational strategies
New trends in Quantum systems in Chemistry and Physics, 2(2001)211-226.

A. Gil, A. Clotet, J.M. Ricart, F. Illas, B. Alcarez, A. Rodes, J.M. Feliu
Adsorption of CO at Palladium Monolayers Deposited on Pt(111) Electrodes. Combined Spectroelectrochemical and theoretical study
Journal of Physical Chemistry B, 105(2001)7263-7271.

Elementary steps of catalytic processes on metallic and bimetallic surfaces
F. Illas, C. Sousa, J.R.B Gomes, A. Clotet, J.M. Ricart
M. A. Chaer Nascimento (ed.) Theoretical Aspects of Heterogeneous Catalysis, 149-181
2001, Kluwer  Academic Publishers, Netherlands

F. Illas, J.M. Ricart, Eds.
Elementary steps in Heterogeneous Catalysis: Theory and Experiment
International Journal of Molecular Sciences, 2,5(2001)165-280.

C. Martinsky, C. Minot, J.M. Ricart
A theoretical investigation of the binding of TiCl_n to MgCl₂
Surface Science, 490(2001)237-250.

 F. Illas, J.M. Ricart
 Elementary steps in Heterogeneous Catalysis: Theory and Experiment Foreword: Papers from Euroconference on Molecular Mechanism of
 Heterogeneous Catalysis held in Sant Feliu de Guíxols (Spain) in June 2001
 International Journal of Molecular Sciences, 2,5(2001)165-166.

Interpretation of vibrational spectra in electrochemical enviroments from first principle calculations: Computational strategies
M. García-Hernández, A. Markovits, A. Clotet, J.M. Ricart, F. Illas
J. Maruani et al. (eds.) New Trends in Quantum Systems in Chemistry and Physics, Vol. 2, 211-226
Kluwer Series on Theoretical Chemistry and Physics, Netherlands

Adsorption of carbon monoxide on Pt (100) surfaces: dependence of the CO streching vibrational frequency on surface coverage
D. Curulla, A. Clotet, J.M. Ricart
Surface Science, 460(2000)101-111.

Theoretical study of CO2 activation on Pt(111) induced by coadsorbed K atoms
J.M. Ricart, M.P. Habas, A. Clotet, D. Curulla, F. Illas
Surface Science, 460(2000)171-181.

Reliability of the cluster model approach to the Stark Tuning Rate of adsorbates on metal surfaces: CO and OH- on Pt(111)
M. García-Hernández, D. Curulla, A. Clotet, F. Illas
J. Chem. Phys.,113(2000)364-368.

F. Illas, J.M. Ricart
Capítulo 4: Química Cuántica en materia condensada: Aplicación al estudio de superficies, quimisorción, catálisis heterogénea y propiedades de
sólidos"
Química Teórica y Computacional, 2(2000)217-278.

1996-1999

Geometry, Vibrational frequencies and bonding mechanism of NO adsorbed on Cu(111)
F. Illas, J. M. Ricart and M. Fern‡ndez Garcia
Journal of Chemical Physics,104 (14),(1996),5647-5656.

Computational study of the conformational profiles of model bis cystine cyclic peptides
Y. Fernández, J. M. Ricart and J. J. Pérez
International Journal of Biological Macromolecules,18,(1996),263-274.

The Importance of correlation effects on the bonding of atomic oxygen on Pt(111)
F. Illas, J. Rubio, J. M. Ricart and G. Pacchioni
Journal of Chemical Physics,105 (16),(1996),7192-7199.

Origin of the large N 1s binding energy in X Ray Photoelectron spectra of calcined carbonaceous materials
J. Casanovas, J. M. Ricart, J. Rubio, F. Illas and J. M. Jimenez Mateos
Journal of the American Chemical Society,118,(1996),8071-8076.

Consequences of chemical bonding on the adiabaticity of gas-surface reactions
F. Illas, J. Rubio, C. Sousa, A. Povill, S. Zurita, M. Fern‡ndez-Garcia, J. M. Ricart, A. Clotet and J. Casanovas
Journal of molecular strucure(Theochem)371(1996)257-267

Physical mechanisms responsible for core level shifts of alkali metals adsorbed on Si(111)
A. Clotet, J. M. Ricart and F. Illas
Surface Science,364,(1996),89-98.

Charge displacement analysis: A new general method to estimate atomic charges in molecules and clusters.
P. S. Bagus, A. Clotet, D. curulla, F. Illas and J. M. Ricart
Journal of Molecular Catalysis A,119(1997)3-10

Density functional study of atomic nitrogen and oxygen chemisorption on model clusters
simulating the Cu and Ag(100) surfaces
J. Torras, M. Toscano, J. M. Ricart and N. Russo
Journal of Molecular Catalysis A,119(1997)387-392

Cluster model study of the chemisorption of atomic carbon on Si(100) surfaces
J. Torras, J. M. Ricart, P. Vilarrubias and J. Fraxedas
Journal of Crystal growth,172(1997)106-114

Ab initio cluster model study of geometry and bonding character of atomic nitrogen chemisorbed on the Cu(100) and Ag(100) surfaces
J. M. Ricart, J. Torras, J. Rubio and F. Illas
Surface Science,374(1997)31-43

Study of the heterometallic Bond Nature in PdCu(111) Surfaces
M. Fernández-García, J.C. Conesa, A. Clotet, J.M. Ricart, N. López, F. Illas
J. Phys. Chem. B 102 (1998) 141-147.

The interaction of CO and NO with PdCu(111) surfaces
F. Illas, N. López, J. M. Ricart, A. Clotet, J.C. Conesa, M. Fernández
J. Phys. Chem. B 102 (1998) 8017-8023.

Electric field effects on the vibrational frequency and bonding mechanism of CO on Pt(111)
F. Illas, F. Mele, D. Curulla, A. Clotet, J.M. Ricart
Electrochim. Acta 44 (1998) 1213-1220

Ab initio cluster model comparative study of O and S chemisorption on Pt(111) surfaces. Relevance to heterogeneous catalysis
F. Illas, A. Clotet, J. M. Ricart
Catal. Today 50 (1999)613-620

A. Clotet, J.M. Ricart, G. Pacchioni
 Bonding of vinylidene on Pd(111)
 J. Mol. Struct. (Theochem) 458 (1999)123-129

Ab initio cluster model study of electric field effects for terminal and bridge bonded CO on Pt(100)
D. Curulla, A. Clotet, J.M. Ricart, F. Illas
Electrochimica Acta 45 (1999) 639-644.

Theoretical study of bonding of carbon trioxide andcarbonate on Pt(111): Relevance to the interpretation of "in situ" vibrational spectroscopy
A. Markovits, M. Garcia-Hernandez, J. M. Ricart, F. Illas
 J. Phys. Chem. B 103 (1999) 509-518.

Ab Initio Cluster Model Study of the chemisorption of CO on low-index platinum surfaces
D. Curulla, A. Clotet, J.M. Ricart, F. Illas
 J. Phys. Chem. B 103 (1999) 5246-5255

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1990-1995

Conformational study of signal peptides of the LamB protein

J. J. Pérez, J. M. Ricart and J. Masip

International Journal of Biological Macromolecules,13,(1991)241-246.

Chemisorption cluster model approach for atomic adsorbates on metal and semiconductor surfaces

J. Rubio, J. M. Ricart and F. Illas

Chemical Physics,1,(1991)143-158.

An analysis of 3d correlation effects in the bonding of atomic oxygen toCu(100)

F. Illas, J. Rubio and J. M. Ricart

Journal of Chemical Physics,95,(1991)4225-4229.

Selected versus complete configuration interaction expansions

F. Illas, J. Rubio, J. M. Ricart and P. S. Bagus

Journal of Chemical Physics,93,(1991)1877-1883.

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 and J. Rubio

Surface Science,275,(1992)459-472.

Molecular mechanical study of the stability of the Lys-Ala-Ala tripeptide dimer

Y. Fern‡ndez, J. J. Pérez and J. M. Ricart

International Journal of Biological Macromolecules,14,(1992)154-160.

The cluster model configuration interaction approach to the study of chemisorption on metal and semiconductor surfaces

F. Illas, F. Rubio and J. M. Ricart

Journal of Molecular Structure (Theochem),287(1993)167-178.

Basis-modified hydrogen atoms as embedding atoms in ab initio chemisorption cluster model calculations on Si surfaces

F. Illas, L. Roset, J. M. Ricart and J. Rubio

Journal of Computational Chemistry,14(1993)1534-1544.

The ionicity of halogens chemisorbed on mercury revisited

J. Rubio, J. M. Ricart, J. Casanovas, M. Blanco and J. M. Ricart

Journal of Electroanalytical Chemistry,359(1993),105-113.

Evidence for two different bonding mechanisms of Al on Si(111)

F. Illas, J. M. Ricart, J. Rubio and J. Casanovas

Physical Review B,47(1993)2417-2419.

Bonding of Atomic Oxygen to Cu(100) and Ag(100) Surfaces - A Theoretical Comparative Study

J. Torras, J. M. Ricart, F. Illas and J. Rubio

Surface Science,297,(1993),57-65.

The orthogonal valence bond interpretation of ab initio chemisorption cluster model wavefunctions

A. Clotet, J. M. Ricart, J. Rubio and F. Illas

Chemical Physics,177,(1993),61-67.

Cluster model description of the chemisorption bond: effect of the clluster model electronic state

J. M. Ricart, J. Rubio, F. Illas and P. S. Bagus

Surface Science,304,(1994),335-342.

Bonding of atomic oxygen to Cu(100) and Ag(100) surfaces: a study of the nature of the interaction

J. M. Ricart, J. Torras, F. Illas and J. Rubio

Surface Science,307-309,(1994),107-112.

Atomic oxygen chemisorption on Cu(110) and Ag(110)

J. M. Ricart, J. Torras, A. Clotet and J. E. Sueiras

Surface Science,301,(1994),89-96.

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The analysis of the chemisorption bond from uncorrelated and correlated cluster model wave functions
J. M. Ricart, A. Clotet, F. Illas and J. Rubio <> Journal of Chemical Physics,100,(1994) 1988-1994.

Valence bond reading of ab initio molecular orbital cluster model wavefunctions: The nature of chemical bond in corundum

A. Clotet, J. M. Ricart, C. Sousa and F. Illas

Journal of Electron Spectroscopy and Related Phenomena,69,(1994) 65-71.

A theoretical study of the adsorption and reaction of SO2 at surface and step sites of the MgO(100) surface

G. Pacchioni, A. Clotet and J. M. Ricart

Surface Science,315,(1994),337-350.

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

G. Pacchioni, J. M. Ricart and F. Illas

Journal of American Chemical Society,116 (1994)10152-10158.

Chemisorption of aluminium and chlorine on the Si(111) surface. An ab initio study of the nature of the interaction

C. Bo, J. M. Maestre, J. M. Poblet and J. M. Ricart

Chemical Physics,181,(1994) 63-71.

Superexchange interaction in K2NiF4: an ab initio Hartree Fock study

R. Dovesi, J. M. Ricart, V. R. Saunders and R. Orlando

Journal of Physics C,7,(1995) 7997-8007.

Electronic and magnetic structure of KNiF3 perovskite

J. M. Ricart, R. Dovesi, C. Roetti and V. R. Saunders

Physical Review B,52,(1995) 2381-2389.

Theoretical evidence for the existence of excitons in MgO

C. Sousa, F. Illas, J. M. Ricart and P. S. Bagus

Chemical Physics Letters,239,(1995) 263-266.

Nature of bonding of alkali metals to Si(111)

A. Clotet, J. M. Ricart, J. Rubio and F. Illas

Physical Review B,51,(1995)1581-1592.

Performance of correlation functionals in ab initio chemisorption cluster model calculations: Alkali metals on Si(111)

A. Clotet, J. M. Ricart, J. Rubio, F. Illas, E. Sanfabian and F. Moscardó

Physical Review B,52,(1995)11998-12005.

Conformational basis of N-glycosylation of proteins: conformational analysis of Ac-Asn-Ala-Thr-NH₂.

J. M. Ricart, J. J. Pérez, M. Pons, E. Giralt,

International Journal of Biological Macromolecules,5,(1983),279-282.

MINDO/3 study of periodic overlayers on graphite
J. M. Ricart, J. Virgili and F. Illas Surface Science,147,(1984),413-426.

Periodic MINDO/3 study of the unreconstructed (111) surface of diamond and of hydrogen chemisorption thereon

R. Dovesi, C. Pisani, C. Roetti, J. M. Ricart and F. Illas

Surface Science,148,(1984),225-236.

Mindo/3 calculations for periodic systems

J. M. Ricart, F. Illas, R. Dovesi, C. Pisani and C. Roetti

Chemical Physics Letters,108,(1984)593-596.

Bulk properties of diamond and silicon by the MINDO/3 crystalline orbital approximation

J. M. Ricart and F. Illas

|Journal of Molecular Structure, Theochem,120,(1985)309-314.

An ab initio study of the interaction of atomic hydrogen with cluster models simulating the (100) and (111) silver surfaces.

J. A. Garrido, F. Illas, J. M. Ricart and J. Rubio

J. Electroanal. Chem.,196,(1985)387-395.

Ab initio cluster-model study of the on-top chemisorption of F and Cl on Si(111) and Ge(111) surfaces

F. Illas, J. Rubio and J. M. Ricart

Physical  Review B,31,(1985)8068-8075.

Theoretical evidence for two geometrical isomers of AgO₂

F. Illas, J. Rubio, J. M. Ricart and P. L. Cabot

Journal of the American Chemical Society,108,(1986)7893-7897.

Estudio ab initio de la adsorcion de los metales del grupo III en Si(111)

J. Rubio, F. Illas and J. M. Ricart

Studia Chemica,11,(1986) 47-51.

Ab initio study of the superoxides of group 13 metals

P. L. Cabot, F. Illas, J. M. Ricart and J. Rubio

Journal of Physical Chemistry,90,(1986)30-33.

Vibrational frequencies of halogens adsorbed on Ag(100) based on ab initio cluster model calculations

F. Illas, J. Rubio, J. M. Ricart and J. A. Garrido

J.Electroanal.Chem.,200,(1986)47-53.

Molecular structure, vibrational frequencies and ionization potential of tin dihalides. An ab initio SCF and CI study.

J. M. Ricart, J. Rubio and F. Illas

Chem.Phys.Lett.,132,(1986)528-532.

The effect of electron correlation in the interaction of atomic hydrogen with Be(n) clusters 3<n<7

J. Rubio, F. Illas and J. M. Ricart

J.Chem.Phys.,84,(1986)3311-3316.

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)

F. Illas, J. Rubio and J. M. Ricart

Journal of Chemical Physics,88,(1987)260-271.

Periodic MINDO/3 study of the reconstructed (111) surface of diamond

R. Dovesi, C. Pisani, C. Roetti and J. M. Ricart

Surface Science,185,(1987)120-124.

Mixed Pseudo-Potential approach to the on-top Chemisorption of atomic hydrogen on the(100) silver surface

F. Illas, R. Pouplana, J. Rubio and J. M. Ricart

J. Electroanal. Chem.,216,(1987),29-40.

Doublet Instability and the Molecular Structure of AlO₂

J. Rubio, J. M. Ricart and F. Illas

Journal of Computational Chemistry,9,(1988)836-843.

Molecular structure and vibrational frequencies of AlxOy (x=1,2; y<3) derived from ab Initio calculations
J. Masip, A. Clotet, J. M. Ricart, F. Illas and J. Rubio Chemical Physics Letters,144,(1988)373-377.

Approximate natural orbitals and the convergence of a second order multireference many-body perturbations theory (CIPSI) algorithm

F. Illas, J. Rubio and J. M. Ricart

Journal of Chemical Physics,89,(1988) 6376-6384.

The role of d electrons in Ab Initio chemisorption cluster model calculations . Atomic hydrogen on Cu(100) and Ag(100)

F. Illas, J. Rubio and J. M. Ricart

Solid States Communications,65,(1988) 605-608.

Chemisorption of atomic aluminum on Si(111): Evidence for an adsorbate-induced relaxation based on ab initio cluster-model calculations

J. Rubio, F. Illas and J. M. Ricart

Physical Review B,38,(1988)10700-10710.

Ab initio self-consistent field and configuration interaction study of Cu₅O and Ag₅O as models for oxygen chemisorption on Cu(100) and Ag(100)

F. Illas, M. Bachs, J. Rubio and J. M. Ricart

Journal of Chemical Physics,91,(1989) 5466-5475.

Taking into account non-dynamical correlation effects in ab initio chemisorption cluster model calculations

F. Illas, J. Rubio, M. Bachs and J. M. Ricart

Journal of Molecular Structure (Theochem),202 (1989) 315-324.

Neutral versus ionic interactions in ab initio chemisorption cluster model calculations: halogens on mercury

M. Blanco, J. M. Ricart, J. Rubio and F. Illas

Journal of Electroanalitical Chemistry,267 (1989) 243-250.

Reliability of one-electron approaches in chemisorption cluster model studies: Role of core-polarization and core-valence correlations effects

F. Illas, J. Rubio, J. M. Ricart and J. P. Daudey

Journal of Chemical Physics,93 (1990) 2551-2529.

Chemisorption of group-III metals on the Si(111) and Ge(111) surfaces: An ab initio study

J. M. Ricart, J. Rubio and F. Illas

Physical Review B,42,(1990) 5212-5220.

On the performance of atomic natural orbital basis sets: A full configuration interaction study

F. Illas, J. M. Ricart, J. Rubio and P. S. Bagus

Journal of Chemical Physics,93,(1990) 4982-4985.

Electronic structure of Rh, RhH, and Rh2 as derived from ab initio configurations interaction calculations

F. Illas, J. Rubio, J. Cañellas and J. M. Ricart
Journal of Chemical Physics,93 (1990) 2603-2610.

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