Theory@Elettra: Publications
2005 - 2006 - 2007 - 2008 - 2009 - 2010
2010
S. Piccinin, S. Zafeiratos, C. Stampfl, T.W. Hansen, M. Havecker, D. Teschner, V.I. Bukhtiyarov, F. Girgsdies, A. Knop-Gericke, R. Schloegl, and M. Scheffler
An alloy catalyst in a reactive environment: the example of Ag-Cu particles for ethylene epoxidation
Phys. Rev. Lett. 104, 035503 (2010)
E. Vesselli, M. Rizzi, L. De Rogatis, X. Ding, A. Baraldi, G. Comelli, L. Savio, L. Vattuone, M. Rocca, P. Fornasiero, A. Baldereschi and M. Peressi
Hydrogen-assisted transformation of CO2 on nickel: the role of formate and carbon monoxide
J. Phys. Chem. Lett. 1, 402-406 (2010)
2009
S. Colussi, A. Gayen, M. Farnesi Camellone, M. Boaro, J. Llorca, S. Fabris, and A. Trovarelli
Nanofaceted Pd-O Sites in Pd-Ce Surface Superstructures Boost Activity in catalytic Combustion of Methane
Angew. Chem. Int. Ed. 48, 8481 (2009)
M. Farnesi Camellone and S. Fabris
Reaction Mechanisms for the CO Oxidation on Au/CeO2 catalysts: Activity of Substitutional Au3+/Au+ Cations and Deactivation of Supported Au+ Adatoms
J. Am. Chem. Soc. 131, 10473 (2009)
P. Umari, Geoffrey Stenuit, and Stefano Baroni
Optimal representation of the polarization propagator for large-scale GW calculations
Phys. Rev. B 79, 201104(R) (2009)
L. Bianchettin, A. Baraldi, S. de Gironcoli, E. Vesselli, S. Lizzit, G. Comelli and R. Rosei
Surface Core Level Shift: High Sensitive Probe to Oxygen-Induced Reconstruction of Rh(100)
J. Phys. Chem. C 113, 13192 (2009) 113 (30)
V. Feyer, O. Plekan, K. C. Prince, F. utara, T. Skála, V. Cháb, V. Matolín, G. Stenuit, and P. Umari
Bonding at the organic/metal interface: Adenine to Cu(110)
Phys. Rev. B 79, 155432 (2009)
A. Barinov,, O. B.¸ Malcioglu, S. Fabris, T. Sun, L. Gregoratti, M. Dalmiglio, and M. Kiskinova
Initial Stages of Oxidation on Graphitic Surfaces: Photoemission Study and Density Functional Theory Calculations
J. Phys. Chem. C 113, 9009 (2009)
G. Stenuit and S. Fahy
Optical transitions in dilute GaNxAs1-x nitrides: A comparison between ab initio and empirical pseudopotentials
J. Phys. Chem. Sol. 70, 769 (2009)
R. Pushpa, P. Ghosh, S. Narasimhan, and S. de Gironcoli,
Effective coordination as a predictor of adsorption energies: A model study of NO on Rh(100) and Rh/MgO(100) surfaces
Phys. Rev. B 79, 165406 (2009)
2008
L. Vitali, S. Fabris, A. Mosca Conte, S. Brink, M. Ruben. S. Baroni, and K. Kern
Electronic Structure of Surface-supported Bis(phthalocyaninato)terbium(III) Single Molecular Magnets
Nano Letters 8, 3364 (2008)
E. Vesselli, L. De Rogatis, X. Ding, A. Baraldi, L. Savio, L. Vattuone, M. Rocca, P. Fornasiero, M. Peressi, A. Baldereschi, R. Rosei and G. Comelli
Carbon Dioxide hydrogenation on Ni(110)
J. Am. Chem. Soc. 130, 11417 (2008)
Anton Kokalj, Paola Gava, Stefano de Gironcoli and Stefano Baroni
What determines the catalyst's selectivity in the ethylene epoxidation reaction
J. Catal. 254, 304 (2008)
Anton Kokalj, Paola Gava, Stefano de Gironcoli and Stefano Baroni
Activated Adsorption of Ethylene on Atomic-Oxygen-Covered Ag(100) and Ag(210): Formation of an Oxametallacycle
J. Phys. Chem. C 112, 1019 (2008)
N. Stojić, A. Dal Corso, B. Zhou, and S. Baroni
Ab initio simulation of photoemission spectroscopy in solids: Plane-wave pseudopotential approach, with applications to normal-emission spectra of Cu(001) and Cu(111)
Phys. Rev. B 77, 195116 (2008)
T. O. Menteş, N. Stojić, N. Binggeli, M. A. Nińo, A. Locatelli, L. Aballe, M. Kiskinova, and E. Bauer
Strain relaxation in small adsorbate islands: O on W(110)
Phys. Rev. B 77, 155414 (2008)
A. Mosca Conte, S. Fabris, and S. Baroni
Properties of Pt-supported Co nanomagnets from relativistic density functional theory calculations
Phys. Rev. B 78, 014416 (2008)
M. Huang and S. Fabris
CO adsorption and oxidation on ceria surfaces from DFT+U calculations
J. Phys. Chem. C 112, 8643 (2008)
M. Hinterstein, X. Torrelles, R. Felici, J. Rius, M. Huang, S. Fabris, H. Fuess and M. Pedio
Looking underneath the fullerenes on Au(110): formation and ordering of surface substrate vacancies
Phys. Rev. B 77, 153412 (2008)
Laura Bianchettin, Alessandro Baraldi, Stefano de Gironcoli, Erik Vesselli, Silvano Lizzit, Luca Petaccia, Giovanni Comelli, and Renzo Rosei
Core level shifts of undercoordinated Pt atoms
J. Chem. Phys. 128, 114706 (2008)
N. Ghaderi, M. Peressi and N. Binggeli
First-Principles Investigations of Intrinsic and Si-doped GaAs Nanowires: Structural Stability and Electronic Properties
Frontiers of Fundamental and Computational Physics: 9th International Symposium", AIP Conference Proceedings 1018, Issue 1, 193 (2008)
X. Ding, L. De Rogatis, E. Vesselli, A. Baraldi, G. Comelli,
R. Rosei, L. Savio, L. Vattuone, M. Rocca, P. Fornasiero,
F. Ancilotto, A. Baldereschi, M. Peressi
Interaction of carbon dioxide with Ni(110): a combined experimental and theoretical study
Frontiers of Fundamental and Computational Physics: 9th International Symposium", AIP Conference Proceedings 1018, Issue 1, 197 (2008)
2007
N. Ghaderi, S. J. Hashemifar, H. Akbarzadeh, and M. Peressi
First principle study of Co2MnSi/GaAs(001) heterostructures
J. Appl. Phys. 102, 074306-(1-7) (2007)
M. Huang and S. Fabris
Role of surface peroxo and superoxo species in the low-temperature oxygen buffering of ceria: Density functional theory calculations
Phys. Rev. B 75, 081404, (2007)
A. Barinov, H. Üstünel, S. Fabris, L. Gregoratti, L. Aballe, P. Dudin, S. Baroni, and M. Kiskinova
Defect-controlled transport properties of metallic atoms along carbon nanotube surfaces
Phys. Rev. Lett. 99, 046803 (2007)
I. Vobornik, J. Fujii, M. Hochstrasser, D. Krizmancic, C.E. Viol, G. Panaccione, S. Fabris, S. Baroni, and G. Rossi
Three-dimensional Photoemission Tomography of the Fermi Surface of Beryllium: Charge Redistribution at Surfaces
Phys. Rev. Lett. 99, 166403 (2007)
T. Classen, M. Lingenfelder, Y. Wang, R. Chopra, G. Costantini, K. Kern, G. Fratesi, S. Fabris, S. Baroni, S. Haq, and R. Raval
Hydrogen and Coordination Bonding Supramolecular Structures of Trimesic Acid on Cu(110)
J. Phys. Chem. A 111, 12589 (2007)
X. Ding, V. Pagan, M. Peressi, and F. Ancilotto
Modeling adsorption of CO2 on Ni(110) surface
Mat. Sci. Eng. C 27, 1355-1359 (2007)
X. Ding, L. De Rogatis, E. Vesselli, A. Baraldi, G. Comelli, R. Rosei, L. Savio, L. Vattuone, M. Rocca, P. Fornasiero, F. Ancilotto, A. Baldereschi, and M. Peressi
Interaction of carbon dioxide with Ni(110): a combined experimental and theoretical study
Phys. Rev. B 76, 195425-(1-12) (2007)
P. Umari and A. Pasquarello,
Hyper-Raman Spectrum of Vitreous Silica from First Principles
Phys. Rev. Lett. 98, 176402 (2007)
Alessandro Baraldi, Erik Vesselli, Laura Bianchettin, Giovanni Comelli
Silvano Lizzit, Luca Petaccia, and Stefano de Gironcoli
The (1×1)hexagonal structural transition on Pt(100) studied by high-energy resolution core level photoemission
J. Chem. Phys. 127, 164702 (2007)
Laura Bianchettin, Alessandro Baraldi, Erik Vesselli, Stefano de Gironcoli, Silvano Lizzit, Luca Petaccia, Giovanni Comelli, and Renzo Rosei
Experimental and Theoretical Surface Core Level Shift Study of the S-Rh(100) Local Environment
J. Phys. Chem. C 111, 4003, (2007)
Xiangmei Duan, Maria Peressi, and Stefano Baroni
Characterizing In and N impurities in GaAs from ab initio computer simulation of (110) cross-sectional STM images
Phys. Rev. B 75, 035338 (2007)
M. Stener, D. Toffoli, G. Fronzoni, and P. Decleva
Recent advances in molecular photoionization by density functional theory based approaches
Theor. Chem. Acc., 117 943 - 956 (2007).
H Farrokhpour, M Alagia, L Avaldi, M Bamdad, M Coreno, P Decleva, M de Simone, R Richter, S Stranges, M Tabrizchi and D Toffoli
[[http://dx.doi.org|Spin-orbit-activated interchannel coupling in the 3d photoionization of barium atoms
J. Phys. B: At. Mol. Opt. Phys., 40 4005 - 4012 (2007).
D. Toffoli, P. Decleva, F. A. Gianturco, and R. R. Lucchese
Density functional theory for the photoionization dynamics of uracil"
J. Chem. Phys. 127 234317 (1-8) (2007).
2006
B. Walker, A.M. Saitta, R. Gebauer, and S. Baroni
Efficient approach to time-dependent density-functional perturbation theory for optical spectroscopy
Phys. Rev. Lett. 96, 113001 (2006)
N. Stojić, N. Binggeli, and M. Altarelli
Surface magnetism of Rh(001) from LDA+U calculations
Phys. Rev. B 73, 100405(R) (2006)
S. Clair, S. Pons, S. Fabris, S. Baroni, H. Brune, K. Kern, and J. V. Barth
Monitoring two-dimensional coordination reactions: directed assembly of Co-terephthalate nanosystems on Au(111)
J. Phys. Chem B 110, 5627 (2006)
G. Vicario, G. Balducci, S. Fabris, S. de Gironcoli, and S. Baroni
Interaction of Hydrogen with Cerium Oxide Surfaces: a Quantum Mechanical Computational Study
J. Phys. Chem. B 110, 19380 (2006)
N. Bonini, A. Kokalj, A. Dal Corso, S. de Gironcoli, and S. Baroni
Structure and dynamics of the missing-row reconstruction on O/Cu(0 0 1) and O/Ag(0 0 1)
Surface Science 600, 5074 (2006)
Anton Kokalj, Nicola Bonini, Stefano de Gironcoli, Carlo Sbraccia, Guido Fratesi, and Stefano Baroni
Methane Dehydrogenation on Rh@Cu(111): A First-Principles Study of a Model Catalyst
J. Am. Chem. Soc. 128, 12448 (2006)
A. Kokalj, A. Dal Corso, S. de Gironcoli, and S. Baroni
DFT study of a weakly pi-bonded C2H4 on oxygen-covered Ag(100)
J. Phys. Chem. B 110, 367 (2006)
Laura Bianchettin and Alessandro Baraldi, Stefano de Gironcoli, Silvano Lizzit and Luca Petaccia, Erik Vesselli, Giovanni Comelli, and Renzo Rosei
Geometric and electronic structure of the N/Rh(100) system by core-level photoelectron spectroscopy: Experiment and theory
Phys. Rev. B 74, 045430 (2006)
X. Duan, M. Peressi, and S. Baroni
Ab initio simulation of Si-doped GaAs(110) cross-sectional surfaces
MATERIALS SCIENCE & ENGINEERING C 26, 756 (2006)
M. Stener, D. Toffoli, G. Fronzoni and P. Decleva
Time Dependent Density Functional study of the photoionization dynamics of SF6
J. Chem. Phys, 124 114306 (1-13) (2006).
D. Toffoli, M. Stener and P. Decleva
Photoabsorption and photoionization dynamics study of silicon tetrafluoride in the framework of time-dependent density-functional theory"
Phys. Rev. A, 73 042704 (1-14) (2006).
D. Toffoli, M. Stener, G. Fronzoni and P. Decleva
Photoionization Cross Section and Angular Distribution Calculations of Carbon Tetrafluoride
J. Chem. Phys., 124 214313 (1-10) (2006).
D. Toffoli and P. Decleva
Photoelectron angular distributions beyond the dipole approximation: a computational study on the N2 molecule
J. Phys. B: At., Mol. Opt. Phys. 39 2681-2691 (2006).
R. De Francesco, M. Stener, M. Causŕ, D. Toffoli and G. Fronzoni
Time Dependent Density Functional investigation of the near-edge absorption spectra of V2O5?
Phys. Chem. Chem. Phys., 8 4300-4310 (2006).
2005
F. Esch, S. Fabris, L. Zhou, T. Montini, C. Africh, P. Fornasiero, G. Comelli, and R. Rosei
Electron localization determines defect formation on ceria substrates
Science 309, 752 (2005)
T. Classen, G. Fratesi, G. Costantini, S. Fabris, F. L. Stadler, C. Kim, S. de Gironcoli, S. Baroni, and K. Kern
Templated growth of metal-organic coordination chains at surfaces
Angew. Chem.
Int. Ed. 44, 6142 (2005)
S. Fabris, S. de Gironcoli, S. Baroni, G. Vicario, and G. Balducci
Taming multiple valency with density functionals: a case study of defective ceria''
Phys. Rev. B 71, 041102 (2005)
S. Fabris, G. Vicario, G. Balducci, S. de Gironcoli, and S. Baroni
Electronic and atomistic structures of clean and reduced ceria surfaces
J. Phys. Chem B 109, 22860 (2005)
S. Fabris, S. de Gironcoli, S. Baroni, G. Vicario, and G. Balducci
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Phys. Rev. B 72, 237102 (2005)