Jaime Rubio

发表

Origin of the Large N 1s Binding Energy in X-ray Photoelectron Spectra of Calcined Carbonaceous Materials

F. Illas, J. Casanovas, J. M. Jiménez-Mateos, 1996 .

Madelung fields from optimized point charges for ab initio cluster model calculations on ionic systems

Jordi Casanovas, Francesc Illas, J. Rubio, 1993, J. Comput. Chem..

An ab initio study of the collinear reaction of Fe+ (4F) and Fe+ (6D) with H2

F. Illas, M. Sodupe, J. M. Lluch, 1991 .

Ground and low‐lying states of FeH+ as derived from ab initio self‐consistent field and configuration interaction calculations

F. Illas, M. Sodupe, J. M. Lluch, 1989 .

The full-CI energy of the NH3 molecule in a DZP basis set

J. Malrieu, R. Caballol, J. Rubio, 1994 .

Bonding of Metals to Si(111): A Study of Chemisorption

F. Illas, J. Casanovas, J. Ricart, 1992 .

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

F. Illas, J. Torras, J. Ricart, 1994 .

Bonding of atomic oxygen to Cu(100) and Ag(100) surfaces: a theoretical comparative study

F. Illas, J. Torras, J. Ricart, 1993 .

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

F. Illas, J. Ricart, J. Rubio, 1991 .

Reliability of one‐electron approaches in chemisorption cluster model studies: Role of core‐polarization and core–valence correlation effects

F. Illas, J. Ricart, J. Rubio, 1990 .

Doublet instability and the molecular structure of AlO2

Francesc Illas, F. Illas, J. Ricart, 1988 .

Molecular structure and vibrational frequencies of AlxOy (x=1,2; y⩽3) derived from ab initio calculations☆

F. Illas, J. Ricart, A. Clotet, 1988 .

Ab initio molecular structure of Xn,H2n, compounds, (X = Si, Ge, Sn; n = 3, 4)

F. Illas, J. Rubio, Jaime Rubio, 1984 .

Electronic structure of Rh, RhH, and Rh2 as derived from ab initio (configuration interaction) calculations

F. Illas, J. Ricart, J. Rubio, 1990 .

On the bonding mechanism of CO to Pt(111) and its effect on the vibrational frequency of chemisorbed CO

Francesc Illas, Antonio M. Márquez, F. Illas, 1997 .

CONSEQUENCES OF CHEMICAL BONDING ON THE ADIABATICITY OF GAS-SURFACE REACTIONS

M. Fernández-García, F. Illas, J. Casanovas, 1996 .

MINDO/3 potential energy surface for hydrogen-graphite system: Active sites and migration

F. Illas, R. Caballol, J. Rubio, 1985 .

Analysis of the convergence of the general coupling operator method for one‐configuration‐type wave functions

J. M. Bofill, J. Rubio, Hugo Bono, 1998 .

CALCULATION OF PROTON AFFINITIES AND ABSOLUTE GAS BASICITIES OF X3 GROUP VI TRIATOMICS : A DENSITY FUNCTIONAL STUDY

N. Russo, M. Toscano, J. Rubio, 1996 .

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

F. Illas, J. Ricart, J. Rubio, 1988 .

Basis‐Modified hydrogen atoms as embedding atoms in ab initio chemisorption cluster model calculations on Si surfaces

Francesc Illas, J. Rubio, J. M. Ricart, 1993, J. Comput. Chem..

Quasi-classical trajectory study of the dynamics of the reaction O(3P)+CS2(X1∑+g)→CS(X1∑+)+SO(X3∑−) using two model potential energy surfaces

F. Illas, A. Aguilar, R. Sayós, 1992 .

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

F. Illas, J. Ricart, J. Rubio, 1989 .

The importance of correlation effects on the bonding of atomic oxygen on Pt(111)

F. Illas, G. Pacchioni, J. Ricart, 1996 .

Ab initio electronic structure of PtH+, PtH, Pt2, and Pt2H from a one‐electron pseudopotential approach

F. Illas, J. Rubio, J. Barthelat, 1996 .

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

F. Illas, P. Bagus, J. Ricart, 1994 .

The analysis of the chemisorption bond from uncorrelated and correlated cluster model wave functions

F. Illas, J. Ricart, A. Clotet, 1994 .

Electronic and geometrical structures of Pt3 and Pt4. An ab initio one-electron proposal

F. Illas, J. Rubio, J. Barthelat, 1994 .

A numerical test on the size consistency of some multireference configuration interaction approaches

F. Illas, J. Malrieu, J. Rubio, 1992 .

Selected versus complete configuration interaction expansions

Francesc Illas, F. Illas, P. Bagus, 1991 .

The aluminium–acetylene interaction: structure, coordination modes, vibrational frequencies and hyperfine coupling constants. The density functional point of view

N. Russo, M. Toscano, J. Rubio, 1999 .

The nature of the bonding of atomic Al to Si(111): is there a specific site-bond relationship?

F. Illas, J. Casanovas, J. Ricart, 1992 .

Theoretical evidence for two geometrical isomers of AgO/sub 2/

F. Illas, P. Cabot, J. Ricart, 1986 .

Bonding geometry and mechanism of NO adsorbed on Cu2O(111): NO activation by Cu+ cations

M. Fernández-García, F. Illas, J. Conesa, 1994 .

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. Ricart, J. Rubio, 1988 .

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

F. Illas, J. Ricart, J. Rubio, 1993 .

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

F. Illas, J. Ricart, A. Clotet, 1993 .

The nature of the chemical bond in simple oxides: A theoretical journey from the ionic model to the ab initio configuration interaction approach

F. Illas, P. Bagus, J. Rubio, 1993 .

The effect of dynamical correlation on the valence wavefunction of molecules: Dressed complete active space self-consistent field calculations

J. Malrieu, A. Clotet, J. Rubio, 1990 .