A. Clotet

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 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 .

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 .

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 .

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

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

Interaction of CO and NO with PdCu(111) Surfaces

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

On the inversion barriers of group 15 tricoordinate hydrides and halides: An ab initio study using analytical gradients☆

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

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

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

Self-Assembly and Ionic-Lattice-like Secondary Structure of a Flexible Linear Polymer of Highly Charged Inorganic Building Blocks

I. Weinstock, Panchao Yin, A. Clotet, 2020, Journal of the American Chemical Society.

Controlling the Activity and Stability of Electrochemical Interfaces Using Atom-by-Atom Metal Substitution of Redox Species.

Zhongling Lang, A. Clotet, J. Laskin, 2018, ACS nano.

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

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

Structural and Electrochemical Property Correlations of Metallic Nitride Endohedral Metallofullerenes

L. Echegoyen, A. Rodríguez‐Fortea, A. Clotet, 2010 .

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 .

Tetrathia- and tetraselenafulvalene adsorbed on Ag(110): A theoretical study

A. Clotet, J. Fraxedas, B. Martorell, 2011 .

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.

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

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

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

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

Novel Chiral PNNP Ligands with a Pyrrolidine Backbone - Application in the Fe-Catalyzed Asymmetric Transfer Hydrogenation of Ketones

E. Zangrando, C. Claver, A. Clotet, 2019, European Journal of Inorganic Chemistry.

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

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

On the formation of gold nanoparticles from [AuIIICl4]- and a non-classical reduced polyoxomolybdate as an electron source: A quantum mechanical modelling and experimental study

Scott G. Mitchell, Zhongling Lang, J. Fuente, 2016 .

ELEMENTARY STEPS OF CATALYTIC PROCESSES ON METALLIC AND BIMETALLIC SURFACES

Francesc Illas, Carmen Sousa, Anna Clotet, 2001 .

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.

Counterintuitive Adsorption of [PW11O39]7- on Au(100).

I. Weinstock, Zhongling Lang, A. Clotet, 2017, Inorganic chemistry.

Towards the computational modelling of polyoxoanions on metal surfaces: IR spectrum characterisation of [SiW12O40](4-) on Ag(111).

A. Clotet, J. Poblet, C. Bo, 2011, Physical chemistry chemical physics : PCCP.

Polyoxometalates adsorbed on metallic surfaces: immediate reduction of [SiW12O40]4− on Ag(100)

P. Miró, A. Clotet, J. Poblet, 2012 .

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 .

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 .

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 .

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 .

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

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

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

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

Acetylene on Cu and Pd(111) surfaces: a comparative theoretical study of bonding mechanism, adsorption sites, and vibrational spectra

G. Pacchioni, A. Clotet, 1996 .

Electronic structure and redox properties of metal nitride endohedral fullerenes M(3)N@C(2n) (M=Sc, Y, La, and Gd; 2n=80, 84, 88, 92, 96).

C. de Graaf, L. Echegoyen, A. Rodríguez‐Fortea, 2009, Chemistry.

Endohedral metallofullerenes containing lanthanides: A robust yet simple computational approach

A. Rodríguez‐Fortea, A. Clotet, J. Poblet, 2013 .

Reliability of the cluster model approach to the Stark tuning rate of adsorbates on metal surfaces: CO and OH− on Pt(111)

F. Illas, A. Clotet, Daniel Curulla, 2000 .

Water–gas shift reaction co-catalyzed by polyoxometalate (POM)–gold composites: the “magic” role of POMs

Yangguang Li, Zhongling Lang, A. Clotet, 2020 .

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

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

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.

A first principle study of the structural, vibrational and electronic properties of tetrathiafulvalene adsorbed on Ag(110) and Au(110) surfaces

Benjamí Martorell, Anna Clotet, Jordi Fraxedas, 2009, J. Comput. Chem..