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ResearcherID: K-8200-2014

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Universitat Rovira i VirgiliTarragona: Tarragona, Catalunya, ES

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Anna Clotet

Works (50 of 62)

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Structural Evolution of Mixed-Addenda Keggin Polyoxometalate Anions with Atom-by-Atom Substitution

The Journal of Physical Chemistry C
2025-01-30 | Journal article
DOI: 10.1021/acs.jpcc.4c06755
Contributors: Venkateshkumar Prabhakaran; Anna Clotet; K. Don D. Gunaratne; Zhongling Lang; Grant E. Johnson; Josep M. Poblet; Julia Laskin
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Water–gas shift reaction co-catalyzed by polyoxometalate (POM)–gold composites: the “magic” role of POMs

Catalysis Science & Technology
2020 | Journal article
DOI: 10.1039/D0CY01722A
Contributors: Zhongling Lang; Yangguang Li; Anna Clotet; Josep M. Poblet
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Self-Assembly and Ionic-Lattice-like Secondary Structure of a Flexible Linear Polymer of Highly Charged Inorganic Building Blocks

Journal of the American Chemical Society
2020-04-22 | Journal article
DOI: 10.1021/jacs.0c01486
Contributors: Guanyun Zhang; Eyal Gadot; Gal Gan-Or; Mark Baranov; Tal Tubul; Alevtina Neyman; Mu Li; Anna Clotet; Josep M. Poblet; Panchao Yin et al.
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Controlling the Activity and Stability of Electrochemical Interfaces Using Atom-by-Atom Metal Substitution of Redox Species

ACS Nano
2019 | Journal article
DOI: 10.1021/ACSNANO.8B06813
WOSUID: WOS:000456749900045
Contributors: Prabhakaran, Venkateshkumar; Lang, Zhongling; Clotet, Anna; Poblet, Josep M.; Johnson, Grant E.; Laskin, Julia
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Novel Chiral PNNP Ligands with a Pyrrolidine Backbone - Application in the Fe-Catalyzed Asymmetric Transfer Hydrogenation of Ketones

European Journal of Inorganic Chemistry
2019 | Journal article
DOI: 10.1002/EJIC.201900778
WOSUID: WOS:000487509600001
Contributors: Mercade, Elisabet; Zangrando, Ennio; Clotet, Anna; Claver, Carmen; Godard, Cyril
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Counterintuitive Adsorption of [PW11O39](7-) on Au(100)

Inorganic Chemistry
2017 | Journal article
DOI: 10.1021/ACS.INORGCHEM.6B03035
WOSUID: WOS:000398426000024
Contributors: Zhongling Lang; Xavier Aparicio-Anglès; Ira Weinstock; Anna Clotet; Josep M. Poblet
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On the formation of gold nanoparticles from [(AuCl4)-Cl-III](-) and a non-classical reduced polyoxomolybdate as an electron source: a quantum mechanical modelling and experimental study

New Journal of Chemistry
2016 | Journal article
DOI: 10.1039/C5NJ02773J
WOSUID: WOS:000371559000020
Contributors: Lang, Zhongling; Maicas Gabas, Isabel; Lopez, Xavier; Clotet, Anna; de la Fuente, Jesus M.; Mitchell, Scott G.; Poblet, Josep M.
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Endohedral Metallofullerenes Containing Lanthanides: A Robust Yet Simple Computational Approach

The Journal of Physical Chemistry C
2013 | Journal article
DOI: 10.1021/JP4039623
WOSUID: WOS:000320911100059
Contributors: Xavier Aparicio-Anglès; Núria Alegret; Anna Clotet; Antonio Rodríguez-Fortea; Josep M. Poblet
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Polyoxometalates adsorbed on metallic surfaces: immediate reduction of [SiW12O40]4− on Ag(100)

Chemical Science
2012 | Journal article
DOI: 10.1039/C2SC20210G
WOSUID: WOS:000304365000039
Contributors: Xavier Aparicio-Anglès; Pere Miró; Anna Clotet; Carles Bo; Josep M. Poblet
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Tetrathia- and tetraselenafulvalene adsorbed on Ag(110): A theoretical study

Surface Science
2011 | Journal article
DOI: 10.1016/J.SUSC.2010.10.018
WOSUID: WOS:000286021000027
Contributors: Martorell, B.; Martorell, B.; Fraxedas, J.; Fraxedas, J.; Clotet, A.; Clotet, A.
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Towards the computational modelling of polyoxoanions on metal surfaces: IR spectrum characterisation of [SiW12O40]4− on Ag(111)

Physical Chemistry Chemical Physics
2011 | Journal article
DOI: 10.1039/C0CP02602F
WOSUID: WOS:000293860500036
Contributors: Xavier Aparicio-Anglès; Anna Clotet; Carles Bo; Josep M. Poblet
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A First Principle Study of the Structural, Vibrational and Electronic Properties of Tetrathiafulvalene Adsorbed on Ag(110) and Au(110) Surfaces

Journal of Computational Chemistry
2010 | Journal article
DOI: 10.1002/JCC.21465
WOSUID: WOS:000278161400006
Contributors: Martorell, Benjami; Clotet, Anna; Fraxedas, Jordi
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Structural and Electrochemical Property Correlations of Metallic Nitride Endohedral Metallofullerenes

The Journal of Physical Chemistry C
2010 | Journal article
DOI: 10.1021/JP104352D
WOSUID: WOS:000280360500024
Contributors: Chaur, Manuel N.; Aparicio-Angles, Xavier; Mercado, Brandon Q.; Elliott, Bevan; Rodriguez-Fortea, Antonio; Clotet, Anna; Olmstead, Marilyn M.; Balch, Alan L.; Poblet, Josep M.; Echegoyen, Luis
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CH2CHCH: A Key Isomer of Propyne. Adsorption Structures and IR Spectra on Cu(111)

The Journal of Physical Chemistry C
2009 | Journal article
DOI: 10.1021/JP8065458
WOSUID: WOS:000262522000024
Contributors: Benjamí Martorell; Anna Clotet
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Electronic Structure and Redox Properties of Metal Nitride Endohedral Fullerenes M<sub>3</sub>N@C<sub>2<i>n</i></sub> (M = Sc, Y, La, and Gd; 2<i>n</i>=80, 84, 88, 92, 96)

Chemistry - A European Journal
2009 | Journal article
DOI: 10.1002/CHEM.200900728
WOSUID: WOS:000271605900038
Contributors: Valencia, Ramon; Rodriguez-Fortea, Antonio; Clotet, Anna; de Graaf, Coen; Chaur, Manuel N.; Echegoyen, Luis; Poblet, Josep M.
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Adsorption properties and vibrational spectra of propyne adsorbed on Rh(111). Comparison with other (111) metal surfaces

Physical Chemistry Chemical Physics
2007 | Journal article
DOI: 10.1039/B613622B
WOSUID: WOS:000243011100010
Contributors: Ana Valcárcel; Anna Clotet; Francesc Illas; Josep M. Ricart
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Theoretical study of dehydrogenation and isomerisation reactions of propylene on Pt(111)

Journal of Catalysis
2006 | Journal article
DOI: 10.1016/J.JCAT.2006.04.022
WOSUID: WOS:000239326400013
Contributors: A VALCARCEL; J RICART; A CLOTET; Francesc Illas; A MARKOVITS; C MINOT
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Comparative theoretical study of the structure and bonding of propyne on the Pt(111) and Pd(111) surfaces

Chemical Physics
2005 | Journal article
DOI: 10.1016/J.CHEMPHYS.2004.02.024
WOSUID: WOS:000226335500005
Contributors: Ana Valcárcel; Anna Clotet; Josep M. Ricart; Francesc Illas
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DFT Characterization of Adsorbed NH <i> <sub>x</sub> </i> Species on Pt(100) and Pt(111) Surfaces

The Journal of Physical Chemistry B
2005 | Journal article
DOI: 10.1021/JP051682L
WOSUID: WOS:000232120900046
Contributors: G. Novell-Leruth; A. Valcárcel; A. Clotet; J. M. Ricart; J. Pérez-Ramírez
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Selectivity Control for the Catalytic 1,3-Butadiene Hydrogenation on Pt(111) and Pd(111) Surfaces: Radical versus Closed-Shell Intermediates

The Journal of Physical Chemistry B
2005 | Journal article
DOI: 10.1021/JP052087M
WOSUID: WOS:000230698100046
Contributors: Ana Valcárcel; Anna Clotet; Josep M. Ricart; Françoise Delbecq; Philippe Sautet
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Structure and catalytic processes of N-containing species on Rh(111) from first principles

Journal of Catalysis
2005 | Journal article
DOI: 10.1016/J.JCAT.2005.03.010
WOSUID: WOS:000228940500022
Contributors: Ricart, JM; Ample, F; Clotet, A; Curulla, D; Niemantsverdriet, JW; Paul, JF; Pérez-Ramírez, J
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Comparative DFT study of the adsorption of 1,3-butadiene, 1-butene and 2-cis/trans-butenes on the Pt(111) and Pd(111) surfaces

Surface Science
2004 | Journal article
DOI: 10.1016/J.SUSC.2003.11.036
WOSUID: WOS:000188117100004
Contributors: Ana Valcárcel; Anna Clotet; Josep M. Ricart; Françoise Delbecq; Philippe Sautet
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Competitive CN and N<sub>2</sub> formation on Rh(111):: a case of entropic stabilization

Chemical Physics Letters
2004 | Journal article
DOI: 10.1016/J.CPLETT.2003.12.040
WOSUID: WOS:000188715000011
Contributors: Ample, F; Ricart, JM; Clotet, A; Curulla, D; Niemantsverdriet, JW
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Structural and spectroelectrochemical study of carbonate and bicarbonate adsorbed on Pt(111) and Pd/Pt(111) electrodes

The Journal of Physical Chemistry B
2004 | Journal article
DOI: 10.1021/JP048082R
WOSUID: WOS:000225079300034
Contributors: Berna, A; Rodes, A; Feliu, JM; Illas, F; Gil, A; Clotet, A; Ricart, JM
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Structure and bonding mechanism of cyanide adsorbed on Pt(111)

Surface Science
2004 | Journal article
DOI: 10.1016/J.SUSC.2004.03.066
WOSUID: WOS:000221728000012
Contributors: Francisco Ample; Anna Clotet; Josep M. Ricart
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Theoretical interpretation of the IR spectrum of propyne on Cu(111)

The Journal of Physical Chemistry B
2004 | Journal article
DOI: 10.1021/JP047103E
WOSUID: WOS:000225227700028
Contributors: A. Valcárcel; J. M. Ricart; Francesc Illas; A. Clotet
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Theoretical study of propene adsorbed on sulphated Pt(111)

Chemical Physics Letters
2004 | Journal article
DOI: 10.1016/J.CPLETT.2004.09.119
WOSUID: WOS:000225389800001
Contributors: Valcarcel, A; Gil, A; Ricart, JM; Clotet, A
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Site preference of CO chemisorbed on Pt(111) from density functional calculations

Surface Science
2003 | Journal article
DOI: 10.1016/S0039-6028(03)00307-8
WOSUID: WOS:000182469700012
Contributors: Gil, A; Clotet, A; Ricart, JM; Kresse, G; Garcia-Hernandez, M; Rosch, N; Sautet, P
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A density functional study of the adsorption of CO on Rh(111)

Physical Chemistry Chemical Physics
2002 | Journal article
DOI: 10.1039/B206692K
WOSUID: WOS:000178635300024
Contributors: Curulla, D; Linke, R; Clotet, A; Ricart, JM; Niemantsverdriet, JW
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Adsorption of CO and CN− on transition metal surfaces: a comparative study of the bonding mechanism

Surface Science
2002 | Journal article
DOI: 10.1016/S0039-6028(01)01639-9
WOSUID: WOS:000173737200015
Contributors: Francisco Ample; Daniel Curulla; Franck Fuster; Anna Clotet; Josep M. Ricart
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Assignment of the vibrational features in the Rh(111)-(2 x 2)-3CO adsorption structure using density functional theory calculations

Chemical Physics Letters
2002 | Journal article
DOI: 10.1016/S0009-2614(02)00185-9
WOSUID: WOS:000174676400021
Contributors: Curulla, D; Linke, R; Clotet, A; Ricart, JM; Niemantsverdriet, JW
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Structure and bonding of propyne on Cu(111) from density functional periodic and cluster models

The Journal of Chemical Physics
2002 | Journal article
DOI: 10.1063/1.1428351
WOSUID: WOS:000172987100034
Contributors: A. Valcarcel; J. M. Ricart; A. Clotet; A. Markovits; C. Minot; Francesc Illas
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Theoretical study of the structure of propene adsorbed on Pt(111)

Surface Science
2002 | Journal article
DOI: 10.1016/S0039-6028(02)02220-3
WOSUID: WOS:000179005200010
Contributors: Ana Valcárcel; Josep M Ricart; Anna Clotet; Alexis Markovits; Christian Minot; Francesc Illas
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Adsorption of CO at palladium monolayers deposited on Pt(111) electrodes. Combined spectroelectrochemical and theoretical study

The Journal of Physical Chemistry B
2001 | Journal article
DOI: 10.1021/JP010884O
WOSUID: WOS:000170152900016
Contributors: Gil, A; Clotet, A; Ricart, JM; Illas, F; Alvarez, B; Rodes, A; Feliu, JM
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Density functional studies on the adsorption and decomposition of SO2 on Cu(100)

The Journal of Chemical Physics
2001 | Journal article
DOI: 10.1063/1.1377884
WOSUID: WOS:000169385300050
Contributors: Rodriguez, JA; Ricart, JM; Clotet, A; Illas, F
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Interpretation of vibrational spectra in electrochemical environments from first-principle calculations: Computational strategies

ADVANCES IN THE THEORY OF ATOMIC AND MOLECULAR SYSTEMS: DYNAMICS, SPECTROSCOPY, CLUSTERS, AND NANOSTRUCTURES
2001 | Journal article
DOI: 10.1007/0-306-46950-2_12
WOSUID: WOS:000167471000012
Contributors: Garcia-Hernandez, M; Markovits, A; Clotet, A; Ricart, JM; Illas, F
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A theoretical study of catalytic coupling of propyne on Cu{111}

Journal of the American Chemical Society
2000 | Journal article
DOI: 10.1021/JA000583C
WOSUID: WOS:000088683200018
Contributors: Clotet, A; Ricart, JM; Illas, F; Pacchioni, G; Lambert, RM
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Adsorption of carbon monoxide on Pt{100} surfaces: dependence of the CO stretching vibrational frequency on surface coverage

Surface Science
2000 | Journal article
DOI: 10.1016/S0039-6028(00)00496-9
WOSUID: WOS:000088689700011
Contributors: Daniel Curulla; Anna Clotet; Josep M. Ricart
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Reliability of the cluster model approach to the Stark tuning rate of adsorbates on metal surfaces: CO and OH- on Pt(111)

The Journal of Chemical Physics
2000 | Journal article
DOI: 10.1063/1.481801
WOSUID: WOS:000087750800044
Contributors: Garcia-Hernandez, M; Curulla, D; Clotet, A; Illas, F
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Theoretical study of CO2 activation on Pt(111) induced by coadsorbed K atoms

Surface Science
2000 | Journal article
DOI: 10.1016/S0039-6028(00)00529-X
WOSUID: WOS:000088689700018
Contributors: Josep M. Ricart; Marie P. Habas; Anna Clotet; Daniel Curulla; Francesc Illas
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Ab initio cluster model comparative study of atomic oxygen and sulfur chemisorption on Pt(1 1 1) surface: relevance to heterogeneous catalysis

Catalysis Today
1999 | Journal article
DOI: 10.1016/S0920-5861(98)00495-7
WOSUID: WOS:000080099700015
Contributors: Francesc Illas; A. Clotet; J.M. Ricart
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Ab initio cluster model study of electric field effects for terminal and bridge bonded CO on Pt(100)

Electrochimica Acta
1999 | Journal article
DOI: 10.1016/S0013-4686(99)00242-X
WOSUID: WOS:000084244200013
Contributors: Daniel Curulla; Anna Clotet; Josep M Ricart; Francesc Illas
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Ab initio cluster model study of the chemisorption of CO on low-index platinum surfaces

The Journal of Physical Chemistry B
1999 | Journal article
DOI: 10.1021/JP984802G
WOSUID: WOS:000081151100013
Contributors: Daniel Curulla; Anna Clotet; Josep M. Ricart; Francesc Illas
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Bonding of vinylidene on Pd(111)

Theochem-Journal of Molecular Structure
1999 | Journal article
DOI: 10.1016/S0166-1280(98)00355-8
WOSUID: WOS:000077960900013
Contributors: Clotet, A; Ricart, JM; Pacchioni, G
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Electric field effects on the vibrational frequency and bonding mechanism of CO on Pt(111)

Electrochimica Acta
1998 | Journal article
DOI: 10.1016/S0013-4686(98)00224-2
WOSUID: WOS:000077447600036
Contributors: Francesc Illas; Franca Mele; Daniel Curulla; Anna Clotet; Josep M. Ricart
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Interaction of CO and NO with PdCu(111) surfaces

The Journal of Physical Chemistry B
1998 | Journal article
DOI: 10.1021/JP982118W
WOSUID: WOS:000076617100013
Contributors: Francesc Illas; N. López; J. M. Ricart; A. Clotet; J. C. Conesa; M. Fernández-García
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Study of the heterometallic bond nature in PdCu(111) surfaces

The Journal of Physical Chemistry B
1998 | Journal article
DOI: 10.1021/JP971973X
WOSUID: WOS:000071322200021
Contributors: Fernández-García, M; Conesa, JC; Clotet, A; Ricart, JM; López, N; Illas, F
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Bonding of atomic S to Pt(111) from ab initio explicitly correlated cluster model wave functions

The Journal of Physical Chemistry A
1997 | Journal article
DOI: 10.1021/JP971874J
WOSUID: WOS:A1997YL46500024
Contributors: Illas, F; Ricart, JM; Clotet, A
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Charge displacement analysis: A new general method to estimate atomic charges in molecules and clusters

Journal of Molecular Catalysis A: Chemical
1997 | Journal article
DOI: 10.1016/S1381-1169(97)80041-6
WOSUID: WOS:A1997XC82600002
Contributors: P.S. Bagus; A. Clotet; D. Curulla; Francesc Illas; J.M. Ricart
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Acetylene on Cu and Pd(111) surfaces: A comparative theoretical study of bonding mechanism, adsorption sites, and vibrational spectra

Surface Science
1996 | Journal article
DOI: 10.1016/0039-6028(95)00934-5
WOSUID: WOS:A1996TV72800012
Contributors: Clotet, A; Pacchioni, G
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