J. Ricart

发表

Structure and catalytic processes of N-containing species on Rh(111) from first principles

J. Niemantsverdriet, J. Pérez‐Ramírez, J. Ricart, 2005 .

Assignment of the vibrational features in the Rh(1 1 1)–(2×2)-3CO adsorption structure using density functional theory calculations

J. Niemantsverdriet, R. Linke, J. Ricart, 2002 .

A density functional study of the adsorption of CO on Rh(111)

J. Niemantsverdriet, R. Linke, J. Ricart, 2002 .

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

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

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 .

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

J. Maestre, J. Ricart, J. Poblet, 1994 .

Bonding of vinylidene on Pd(111)

G. Pacchioni, J. Ricart, A. Clotet, 1998 .

Ab initio cluster model comparative study of atomic oxygen and sulfur chemisorption on Pt(1 1 1) surface: relevance to heterogeneous catalysis

F. Illas, J. Ricart, A. Clotet, 1999 .

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

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

Physical mechanisms responsible for core-level shifts of alkali metals adsorbed on Si(111)

F. Illas, J. Ricart, A. Clotet, 1996 .

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

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

On modelling the interaction of CO on the MgO(100) surface

M. Fernández-García, F. Illas, J. Sanz, 1995 .

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

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

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 .

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 .

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

G. Pacchioni, J. Ricart, A. Clotet, 1994 .

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

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

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

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

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 .

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

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

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

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

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 .

Critical size for O(2) dissociation by au nanoparticles.

F. Illas, Silvia González, J. Ricart, 2009, Chemphyschem : a European journal of chemical physics and physical chemistry.

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

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

Theoretical and experimental study of the interaction of CO on TiC surfaces: Regular versus low coordinated sites

F. Illas, James A. Anderson, N. Homs, 2013 .

Interaction of CO and NO with PdCu(111) Surfaces

M. Fernández-García, F. Illas, N. López, 1998 .

N=N Bond Cleavage by Tantalum Hydride Complexes: Mechanistic Insights and Reactivity

Avelino Martín, J. Ricart, C. Santamaría, 2021, Inorganic Chemistry.

Acetylene decomposition on Rh(100): theory and experiment.

Hans J. W. Niemantsverdriet, D. Nieskens, J. Ricart, 2006, Chemphyschem : a European journal of chemical physics and physical chemistry.

Competitive CN and N2 formation on Rh(111): a case of entropic stabilization

J. Niemantsverdriet, J. Ricart, F. Ample, 2004 .

Atomic oxygen chemisorption on Cu(110) and Ag(110): an ab initio study

J. Sueiras, J. Torras, J. Ricart, 1994 .

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 study of propene adsorbed on sulphated Pt(1 1 1)

J. Ricart, A. Clotet, A. Gil, 2004 .

Comparative DFT study of the adsorption of 1,3-butadiene, 1-butene and 2-cis/trans-butenes on the Pt(1 1 1) and Pd(1 1 1) surfaces

P. Sautet, J. Ricart, A. Clotet, 2004 .

A theoretical investigation of the binding of TiCln to MgCl2

C. Minot, J. Ricart, C. Martinsky, 2001 .

Adsorption of CO at Palladium Monolayers Deposited on Pt(111) Electrodes. Combined Spectroelectrochemical and Theoretical Study

F. Illas, J. Feliu, J. Ricart, 2001 .

Electric field effects on the vibrational frequency and bonding mechanism of CO on Pt(111)

F. Illas, J. Ricart, A. Clotet, 1998 .

Adsorption properties and vibrational spectra of propyne adsorbed on Rh(111). Comparison with other (111) metal surfaces.

F. Illas, J. Ricart, A. Clotet, 2007, Physical chemistry chemical physics : PCCP.

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

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

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

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

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 study of the superoxides of Group 13 metals

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

Interpretation of Vibrational Spectra in Electrochemical Environments from First-Principle Calculations: Computational Strategies

F. Illas, J. Ricart, A. Clotet, 2000 .

Understanding the mechanism of transition metal-free anti addition to alkynes: the selenoboration case

J. Ricart, S. Westcott, E. Fernández, 2018 .

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

F. Illas, J. Garrido, J. Ricart, 1986 .

Site preference of CO chemisorbed on Pt(1 1 1) from density functional calculations

N. Rösch, G. Kresse, P. Sautet, 2003 .

ELEMENTARY STEPS OF CATALYTIC PROCESSES ON METALLIC AND BIMETALLIC SURFACES

Francesc Illas, Carmen Sousa, Anna Clotet, 2001 .

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 .

Theoretical evidence for the existence of excitons in MgO

F. Illas, P. Bagus, J. Ricart, 1995 .

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

F. Illas, G. Pacchioni, J. Ricart, 1994 .

DFT characterization of adsorbed NH(x) species on Pt(100) and Pt(111) surfaces.

J. Ricart, A. Clotet, G. Novell-Leruth, 2005, The journal of physical chemistry. B.

Mechanism of ammonia oxidation over PGM (Pt, Pd, Rh) wires by temporal analysis of products and density functional theory

Javier Pérez-Ramírez, Gerard Novell-Leruth, Evgenii V. Kondratenko, 2009 .

Pt(100)-Catalyzed Ammonia Oxidation Studied by DFT: Mechanism and Microkinetics

J. Ricart, G. Novell-Leruth, J. Pérez–Ramírez, 2008 .

Structure dependence of Pt surface activated ammonia oxidation

J. Ricart, G. Novell-Leruth, V. Santen, 2008 .

Ammonia dissociation on Pt{100} Pt{111}, and Pt{211}: A comparative density functional theory study

A. Jansen, J. Ricart, G. Novell-Leruth, 2007 .

Study of the Heterometallic Bond Nature in PdCu(111) Surfaces

M. Fernández-García, F. Illas, N. López, 1998 .

Adsorption of carbon monoxide on Pt{100} surfaces: dependence of the CO stretching vibrational frequency on surface coverage

J. Ricart, A. Clotet, Daniel Curulla, 2000 .

Understanding the Regioselectivity of Aromatic Hydroxylation over Divanadium-Substituted γ-Keggin Polyoxotungstate

N. Maksimchuk, O. A. Kholdeeva, J. Ricart, 2017 .

New insights into the structure of the C-terminated beta-Mo2C (001) surface from first-principles calculations

F. Illas, N. H. Leeuw, J. Rodríguez, 2014 .

On the effectiveness of partial oxidation of propylene by gold: A density functional theory study

F. Illas, J. Ricart, A. Roldan, 2009 .

Density functional studies on the adsorption and decomposition of SO2 on Cu(100)

F. Illas, J. Rodríguez, J. Ricart, 2001 .

Comparative theoretical study of the structure and bonding of propyne on the Pt(1 1 1) and Pd(1 1 1) surfaces

Francesc Illas, Anna Clotet, F. Illas, 2005 .

Geometry, vibrational frequencies and bonding mechanism of NO adsorbed on Cu(111)

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

The effect of electron correlation in the interaction of atomic hydrogen with Ben clusters 3≤n≤7

F. Illas, J. Ricart, J. Rubio, 1986 .

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

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

Density functional study of atomic nitrogen and oxygen chemisorption on model clusters simulating the Cu and Ag(100) surfaces

N. Russo, M. Toscano, J. Torras, 1997 .

Mixed pseudo-potential approach to the on-top chemisorption of atomic hydrogen on the (100) silver surface

F. Illas, J. Ricart, J. Rubio, 1987 .

An ab initio study of the interaction of atomic hydrogen with cluster models simulating the (100) and (110) silver surfaces

F. Illas, J. Garrido, J. Ricart, 1985 .

Theoretical study of dehydrogenation and isomerisation reactions of propylene on Pt(111)

F. Illas, C. Minot, J. Ricart, 2006 .

Theoretical study of the structure of propene adsorbed on Pt(111)

F. Illas, C. Minot, J. Ricart, 2002 .

Ammonia dehydrogenation over platinum-group metal surfaces. structure, stability, and reactivity of adsorbed NHx species

J. Ricart, G. Novell-Leruth, A. Valcárcel, 2007 .

Structural and Spectroelectrochemical Study of Carbonate and Bicarbonate Adsorbed on Pt(111) and Pd/Pt(111) Electrodes

F. Illas, J. Feliu, J. Ricart, 2004 .

Structure and bonding mechanism of cyanide adsorbed on Pt(1 1 1)

J. Ricart, F. Ample, A. Clotet, 2004 .

THEORETICAL STUDY OF BONDING OF CARBON TRIOXIDE AND CARBONATE ON PT(111) :RELEVANCE TO THE INTERPRETATION OF IN SITU VIBRATIONAL SPECTROSCOPY

F. Illas, J. Ricart, A. Markovits, 1999 .

The ionicity of halogens chemisorbed on mercury revisited

F. Illas, J. Casanovas, J. Ricart, 1993 .

Theoretical Simulation of Temperature Programmed Desorption of Molecular Oxygen on Isolated Au Nanoparticles from Density Functional Calculations and Microkinetics Models

F. Illas, J. Ricart, A. Roldan, 2010 .

Charge polarization at a Au-TiC interface and the generation of highly active and selective catalysts for the low-temperature water-gas shift reaction.

Ping Liu, F. Illas, F. Viñes, 2014, Angewandte Chemie.

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

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

Adsorption of CO and CN- on transition metal surfaces: a comparative study of the bonding mechanism

J. Ricart, F. Ample, A. Clotet, 2002 .

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

F. Illas, J. Ricart, J. Rubio, 1986 .

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

F. Illas, R. Dovesi, C. Pisani, 1984 .

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

F. Illas, P. Bagus, J. Ricart, 1990 .

MINDO/3 calculations for periodic systems

F. Illas, R. Dovesi, C. Pisani, 1984 .

Theoretical study of CO2 activation on Pt(111) induced by coadsorbed K atoms

F. Illas, J. Ricart, A. Clotet, 2000 .

Origin of the size dependence of Au nanoparticles toward molecular oxygen dissociation

F. Illas, J. Ricart, A. Roldan, 2011 .

Bringing Selectivity in H/D Exchange Reactions Catalyzed by Metal Nanoparticles through Modulation of the Metal and the Ligand Shell

F. Baletto, C. Claver, J. Ricart, 2023, Inorganic chemistry.

Ab Initio Cluster Model Study of the Chemisorption of CO on Low-Index Platinum Surfaces

F. Illas, J. Ricart, Daniel Curulla, 1999 .

N=N Bond Cleavage by Tantalum Hydride Complexes: Mechanistic Insights and Reactivity

Avelino Martín, J. Ricart, C. Santamaría, 2021, Inorganic chemistry.

MINDO/3 study of periodic overlayers on graphite

F. Illas, J. Virgili, J. Ricart, 1984 .

Regioselectivity Control in Pd-Catalyzed Telomerization of Isoprene Enabled by Solvent and Ligand Selection

E. Zangrando, C. Claver, J. Ricart, 2020 .

Theoretical Study of the Interaction of CO on TiC(001) and Au Nanoparticles Supported on TiC(001): Probing the Nature of the Au/TiC Interface

Ping Liu, F. Illas, J. Rodríguez, 2011 .

O-2 activation by Au-5 clusters stabilized on clean and electron-rich MgO stepped surfaces

F. Illas, G. Pacchioni, J. Ricart, 2010 .

Density functional studies of coinage metal nanoparticles: scalability of their properties to bulk

Konstantin M. Neyman, F. Illas, F. Viñes, 2008 .

Selectivity control for the catalytic 1,3-butadiene hydrogenation on Pt(111) and Pd(111) surfaces: Radical versus closed-shell intermediates.

P. Sautet, J. Ricart, A. Clotet, 2005, The journal of physical chemistry. B.

Chemisorption of molecular oxygen on Cu(1 0 0): a Hartree–Fock and density functional study

N. Russo, J. Torras, J. Ricart, 2001 .

Exploring the activity of a novel Au/TiC(001) model catalyst towards CO and CO2 hydrogenation

F. Illas, J. Rodríguez, J. Ricart, 2015 .

O(2) adsorption and dissociation on neutral, positively and negatively charged Au(n) (n = 5-79) clusters.

F. Illas, G. Pacchioni, J. Ricart, 2010, Physical chemistry chemical physics : PCCP.

Influence of the exchange–correlation potential on the description of the molecular mechanism of oxygen dissociation by Au nanoparticles

F. Illas, J. Ricart, A. Roldan, 2009 .

Doublet instability and the molecular structure of AlO2

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

Theoretical Studies of N 2 O Adsorption and Reactivity to N 2 and NO on Rh(111)

J. Ricart, F. Ample, J. Paul, 2004 .

The chemistry of chlorine on Ag(111) over the sub-monolayer range: A density functional theory investigation

F. Illas, J. Ricart, A. Roldan, 2008 .

Growth and properties of Au nanowires

F. Illas, J. Ricart, A. Roldan, 2009 .

A Bridging bis-Allyl Titanium Complex: Mechanistic Insights into the Electronic Structure and Reactivity.

Avelino Martín, J. Ricart, C. Santamaría, 2019, Inorganic chemistry.

Cluster model study of the chemisorption of atomic carbon on Si(100) surfaces

J. Torras, J. Ricart, J. Fraxedas, 1997 .

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..

Superexchange interaction in K2NiF4 : an ab initio Hartree-Fock study

R. Orlando, R. Dovesi, V. Saunders, 1995 .

Selected versus complete configuration interaction expansions

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

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

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

When reconstruction comes around: Ni, Cu, and Au adatoms on δ-MoC(001)

F. Illas, F. Viñes, J. Rodríguez, 2014 .

Reactive Force Field Development for Propane Dehydrogenation on Platinum Surfaces

J. Ricart, J. J. Carbó, Antoni Salom-Català, 2024, The journal of physical chemistry. C, Nanomaterials and interfaces.