Publications

2023--2022--2021--2020--2019 -- 2018 -- 2017 -- 2016 -- 2015 -- 2014 -- 2013 -- 2012 -- 2011 -- 2010 -- 2009 -- 2008 -- 2007 -- 2006 -- 2005

2023

1. S. Tosoni, G. Di Liberto, I. Matanovic, G. Pacchioni, “Modelling Single Atom Catalysts for Water Splitting and Fuel Cells: A Tutorial Review”, J. of Power Sources, 556, 232492/1-12 (2023).

2.  I. Barlocco, L. A. Cipriano, G. Di Liberto, G. Pacchioni, “Does the Oxygen Evolution Reaction Follow the Classical OH*, O*, OOH* Path on Single Atom Catalysts?”, J. of Catalysis, 417, 351-359 (2023).

3.  A. Fuhrich, J. Paier, S. Tosoni, A. Lewandowski, L. Gura, W.-D. Schneider, G. Pacchioni, H.-J. Freund, “Mixed Germania-Silica Films on Ru(0001): A combined experimental and theoretical study”, Israelian J. of Chemistry, e202300005/1-13 (2023).

4.  V. Dao, L. A. Cipriano, S.-W. Ki, S. Yadav, W. Wang, G. Di Liberto, K. Chen, H. Son, J.-K. Yang, G. Pacchioni, I.-H. Lee, "2D/2D Z-Scheme-Based α-Fe2O3@NGr Heterojunction Implanted with Pt Single-Atoms for Remarkable Photocatalytic Hydrogen Evolution", Applied Catalysis B Environmental, 330, 122586/1-12 (2023).

5.  N. Schewe, F. Maleki, G. Di Liberto, A. Gerdes, H. Idriss, G. Pacchioni, C. Wöll, “Identification of Intermediates in the Reaction Pathway of SO2 on the CaO surface: From Physisorption to Sulfite to Sulfate”, Chemistry a European J., e202203956/1-5 (2023).

6.  F. Maleki, G. Di Liberto, G. Pacchioni, “pH- and Facet-dependent Surface Chemistry of TiO2 in Aqueous Environment from First Principles”, ACS Applied Materials & Interfaces, 15, 11216-11224 (2023).

7.  D. Misra, G. Di Liberto, G. Pacchioni, “CO2 electroreduction on single atom catalysts: is water just a solvent?”, J. of Catalysis, 422, 1-11 (2023).

8.  I. Barlocco, F. Maleki, G. Pacchioni, “CO2 activation on Cu/TiO2 nanostructures: importance of dual binding site”, Chemistry - A European Journal, e202300757/1-11 (2023).

9. G. Di Liberto, G. Pacchioni, Y. Shao-Horn, L. Giordano, “Role of Water Solvation on the Key Intermediates Catalyzing Oxygen Evolution on RuO2”, J. of Physical Chemistry C, 127, 10127-10133 (2023).

10. C. Di Valentin, G. Pacchioni, A. Selloni, “Electronic States in Pure and Doped Anatase TiO2: A Theoretical Perspective” in: Handbook of Self‐Cleaning Surfaces and Materials: From Fundamentals to Applications, X. Zhang, D. Tryk, H. Irie, A. Fujishima (Ed.s), Wiley, Weinhem, 2023, Vol. 1, p. 285-320.

11. I. Barlocco, G. Di Liberto, G. Pacchioni, “Hydrogen and Oxygen Evolution Reactions on Single Atom Catalysts Stabilized by a Covalent Organic Framework”, Energy Advances, 2, 1022-1029 (2023).

12. M. A. Bajada, G. Di Liberto, S. Tosoni, V. Ruta, L. Mino, N. Allasia, A. Sivo, G. Pacchioni, G. Vilé, “Light-driven C-O coupling of carboxylic acids and alkyl halides over a Ni single atom catalyst”, Nature Synthesis, published online (2023).

13. G. Di Liberto, I. Barlocco, G. Pacchioni, “Hydrogen Complexes on Single Atom Alloys: Classical Chemisorption versus Coordination Chemistry”, Catalysis Science & Technology, 13, 5301-5312 (2023).

14. E. Bellan, F. Maleki, M. Jakoobi, P. Fau, K. Fajerwerg, D. Lagarde, A. Balocchi, P. Lecante, J. Trébosc, Y. Xu, Z. Gan, L. D’Alençon, T. Le Mercier, H. Nagashima, G. Pacchioni, O. Lafon, Y. Coppel, M. L. Kahn “Ultra-high-field 67Zn and 33S NMR and DFT calculations reveal the structure of ZnS nanoplatelets prepared by an organometallic approach”, J. of Physical Chemistry C, 127, 17809-17819 (2023).

15. C. Saetta, G. Di Liberto, G. Pacchioni, “Water Splitting on a Pt1/C3N4 Single Atom Catalyst: a modeling approach”, Topics in catalysis, 66, 1120-1128 (2023).

16. G. Di Liberto, G. Pacchioni, “Modelling single atom catalysis”, Advanced Materials, 202307150/1-21 (2023).

17. I. Barlocco, G. Di Liberto, G. Pacchioni, “New Scaling Relationships for the Oxygen Evolution Reaction on Single Atom Catalysts”, Catalysis Today, 427, 114409/1-10 (2023).

2022

1. F. Maleki, G. Pacchioni, "A DFT study of formic acid decomposition on the stoichiometric SnO2 surface as a function of iso-valent doping", Surf. Sci., 718, 122009, 2022. 

2. H. V. Thang, P. L. M. Thong, G. Pacchioni, “DFT study of electronic properties of N-doped ZnO and ZnO/Cu(111) bilayer films”, Surface Science, 716, 121978/1-9 (2022).

3. G. Pacchioni, “From Li clusters to nanocatalysis: a brief tour of 40 years of cluster chemistry”, Inorganica Chimica Acta, 530, 120680/1-13 (2022).

4. T. Das, G. Di Liberto, G. Pacchioni, “Density functional theory estimate of halide perovskite band gap: when spin orbit coupling helps”, J. of Physical Chemistry C, 126, 2184-2198 (2022).

5. D. Van Dao, G. Di Liberto, H. Ko, J. Park, W. Wang, D. Shin, H. Son, Q. Van Le, T. Van Nguyen, V. Van Tan, G. Pacchioni, I.-H. Lee, “LaFeO3 meets nitrogen-doped graphene functionalized with ultralow Pt loading in an impactful Z-scheme platform for photocatalytic hydrogen evolution”, J. of Material Chemistry A, 10, 3330-3340 (2022).

6. G. Vilé, G. Di Liberto, S. Tosoni, A. Sivo, V. Ruta, M.  Nachtegaal, A. H. Clark, S. Agnoli, Y. Zou, A. Savateev, M. Antonietti, G. Pacchioni, “Azide-Alkyne Click Chemistry Over a Heterogeneous Copper-Based Single-Atom Catalyst”, ACS Catalysis, 12, 2947-2958 (2022).

7. G. Di Liberto, O. Fatale, G. Pacchioni, “First Principles Approach to Solar Energy Conversion Efficiency of Semiconductor Heterojunctions”, Solar Energy, 236, 445-454 (2022).

8. G. Di Liberto, Luis A. Cipriano, G. Pacchioni, “Universal principles for the rational design of single atom electrocatalysts? Handle with care”, ACS Catalysis, 12, 5846-5856 (2022).

9. G. Pacchioni, T. S. Rahman, “Defect engineering of oxide surfaces: dream or reality”, J. of Physics: Condensed Matter, 34, 291501 (2022).

10. M. Bajada, J. Sanjosé-Orduna, G. Di Liberto, S. Tosoni, G. Pacchioni, T. Noel, G. Vilè, “Interfacing Single-Atom Catalysis with Continuous-Flow Organic Electrosynthesis”, Chemical Society Reviews, 51, 3898-3925 (2022).

11. J. J. Navarro, M. Das, S. Tosoni, F. Landwehr, M. Koy, M. Heyde, G. Pacchioni, F. Glorius, B. Roldan Cuenya, "Growth of N-Heterocyclic Carbene Assemblies on Cu(100) and Cu(111): from Single Molecules to Magic-Number Islands", Angewandte Chemie Int. Ed. English, 61, e202202127 (1-8) (2022). 

12. G. Di Liberto, F. Maleki, G. Pacchioni “pH Dependence of MgO, TiO2 and γ-Al2O3 Surface Chemistry from First Principles”, J. of Physical Chemistry C, 126, 10216-10223 (2022).

13. H. V. Thang, F. Maleki, S. Tosoni, G. Pacchioni, “Vibrational properties of CO adsorbed on Au single atom catalysts on TiO2(101), ZrO2(101), CeO2(111), and LaFeO3(001) surfaces: a DFT study”, Topics in Catalysis, 65, 1573–1586 (2022).

14. S. Tosoni, G. Pacchioni “Magnetic nature and hyperfine interactions of transition metal atoms adsorbed on ultrathin insulating films: a challenge for DFT”, PCCP - Physical Chemistry Chemical Physics, 24, 15891-15903 (2022).

15. G. Di Liberto, Luis A. Cipriano, G. Pacchioni, "Single atom catalysts: what matters most, the active site or the surrounding?", ChemCatChem, e202200611/1-8 (2022).

16. T. Das, G. Di Liberto, G. Pacchioni, “Quantum Confinement in Chalcogenides 2D Nanostructures from First Principles”, J. of Physics: Condensed Matter, 34, 405301/1-7 (2022).

17. F. Maleki, G. Pacchioni, “Probing the nature of Lewis acid sites on oxide surfaces with 31P(CH3)3 NMR: A theoretical analysis”, PCCP - Physical Chemistry Chemical Physics, 24, 19773-19782 (2022).

18. J. Navarro, M. Das, S. Tosoni, F. Landwehr, J. Bruce, M. Heyde, G. Pacchioni, F. Glorius, B. Roldan Cuenya, “Covalent Adsorption of N-Heterocyclic Carbenes on a Copper Oxide Surface”, J. of the American Chemical Society, 144, 16267-6271 (2022).

19. L. A. Cipriano, G. Di Liberto, G. Pacchioni, “Superoxo Complexes on Single Atom Catalysts: Impact on the Oxygen Evolution Reaction", ACS Catalysis, 12, 11682-11691 (2022).

20. I. Barlocco, Luis A. Cipriano, Giovanni Di Liberto, G. Pacchioni, "Modelling Hydrogen and Oxygen Evolution Reactions on Single Atom Catalysts with Density Functional Theory: Role of the Functional", Advanced Theory and Simulations, 2200513 (2022).

21. G. Di Liberto, S. Tosoni, L. Cipriano, G. Pacchioni, "A Few Questions about Single Atom Catalysts: When Modeling Helps", Accounts of Materials Research, 3, 986-995 (2022).

22. J. J. Navarro, M. Das, S. Tosoni, F. Landwehr, M. Heyde, G. Pacchioni, F. Glorius, B. Roldan Cuenya, "Promoted Thermal Reduction of Copper Oxide Surfaces by N-Heterocyclic Carbenes", J. of Physical Chemistry C, 126, 17528−17535 (2022).

2021

1. H.V. Thang, F. Maleki, S. Tosoni, G. Pacchioni, "Vibrational Properties of CO Adsorbed on Au Single Atom Catalysts on TiO2(101), ZrO2(101), CeO2(111), and LaFeO3(001) Surfaces: A DFT Study", Top. Catal. DOI:10.1007/s11244-021-01514-0, 2021.

2. S. Tosoni, G. Di Liberto, G. Pacchioni, "Structures and properties of Pd nanoparticles intercalated in layered TiO2: A computational study ", Catal. Today, 382, 96-103, 2021. 

3. F. Maleki, G. Pacchioni, "Iso-valent doping of reducible oxides: A comparison of rutile (110) and anatase (101) TiO2surfaces", J. Phys.-Condens. Matter, 33, 494001, 2021. 

4. G. Di Liberto, L.A. Cipriano, G. Pacchioni, "Role of Dihydride and Dihydrogen Complexes in Hydrogen Evolution Reaction on Single-Atom Catalysts", J. Am. Chem. Soc., 143, 20431-20441, 2021.

5. H. Tan, G. Shan, G. Pacchioni, "Prediction of 2D ferromagnetism and monovalent europium ions in EuBr/graphene heterojunctions", Phys. Chem. Chem. Phys., 23, 25500-25506, 2021.

6. D. Van Dao, L.A. Cipriano, G. Di Liberto, T.T.D. Nguyen, S.-W. Ki, H. Son, G.-C. Kim, K.H. Lee,  J.-K. Yang, Y.-T. Yu, G. Pacchioni, I.-H. Lee "Plasmonic Au nanoclusters dispersed in nitrogen-doped graphene as a robust photocatalyst for light-to-hydrogen conversion", J. Mater. Chem. A, 9, 22810 - 22819 , 2021.

7. G. Di Liberto, G. Pacchioni, "Band offset in semiconductor Heterojunctions", J. Phys.-Condens. Matter, 33, 415002, 2021. 

8. G. Di Liberto, L.A. Cipriano, S. Tosoni, G. Pacchioni, "Rational Design of Semiconductor Heterojunctions for Photocatalysis", Chem.-Eur. J., 27, 13306-13317, 2021.

9. C.-M. Yim, P. S. Lamoureux, A. Mellor, C.L. Pang, H. Idriss, G. Pacchioni, G. Thornton, "Size and Shape Dependence of the Electronic Structure of Gold Nanoclusters on TiO2", J. Phys. Chem. Lett., 12, 8363-8369, 2021.

10. L.A. Cipriano, G. Di Liberto, S. Tosoni, "Computational study of group III-V semiconductors and their interaction with oxide thin films",  Solid State Electron., 184,  108038, 2021.

11. I. Grigioni, G. Di Liberto, M.V. Dozzi, S. Tosoni, G. Pacchioni, E. Selli, "WO3/BiVO4Photoanodes: Facets Matching at the Heterojunction and BiVO4Layer Thickness Effects", ACS Appl. Energy Mater., 4, 8421-8431, 2021.

12. S. Kaiser, F. Maleki, K. Zhang, W. Harbich, U. Heiz, S. Tosoni, B.A.J. Lechner, G. Pacchioni, F. Esch, "Cluster Catalysis with Lattice Oxygen: Tracing Oxygen Transport from a Magnetite (001) Support onto Small Pt Clusters", ACS Catal., 11, 9519-9529, 2021.

13. L. Gura, S. Tosoni, A.L. Lewandowski, P. Marschalik, Z. Yang, W.-D. Schneider, M. Heyde, G. Pacchioni, H.-J. Freund, "Continuous network structure of two-dimensional silica across a supporting metal step edge: An atomic scale study", Phys. Rev. Mater., 5, L071001, 2021.

14. L.A. Cipriano, G. Di Liberto, S. Tosoni, G. Pacchioni, "Structure and Band Alignment of InP Photocatalysts Passivated by TiO2Thin Films", J. Phys. Chem. C, 125,11620-11627 2021.

15. T. Das, S. Tosoni, G. Pacchioni, "Layered oxides as cathode materials for beyond-Li batteries: A computational study of Ca and Al intercalation in bulk V2O5 and MoO3", Comput. Mater. Sci., 191, 110324, 2021.

16. G. Di Liberto, S. Tosoni, G. Pacchioni, "Z-Scheme versus type-II junction in g-C3N4/TiO2 and g-C3N4/SrTiO3/TiO2 heterostructures", Catal. Sci. Technol., DOI:10.1039/d1cy00451d, 2021. 

17. T. Das, S. Tosoni, G. Pacchioni, "Role of support in tuning the properties of single atom catalysts: Cu, Ag, Au, Ni, Pd, and Pt adsorption on SiO2/Ru, SiO2/Pt, and SiO2/Si ultrathin films",  J. Chem. Phys., 154, 134706, 2021.

18. G. Di Liberto, S. Tosoni, G. Pacchioni, "Nature and Role of Surface Junctions in BiOIO3 Photocatalysts", Adv. Funct. Mater., 31, 2009472, 2021.

19. G. Di Liberto, S. Tosoni, G. Pacchioni, "Role of surface termination in forming type-II photocatalyst heterojunctions: the case of TiO2/BiVO4", J. Phys.-Condens. Matter, 33, 075001, 2021.  

20. G. Di Liberto, O. Fatale, G. Pacchioni, "Role of surface termination and quantum size in alpha-CsPbX3 (X = Cl, Br, I) 2D nanostructures for solar light harvesting", Phys. Chem. Chem. Phys., 23, 3031-3040, 2021. 

21. F. Maleki, G. Pacchioni, "Steric and Orbital Effects Induced by Isovalent Dopants on the Surface Chemistry of ZrO2", ACS Catal., 11, 554-567, 2021. 

22. A.L. Lewandowski, S. Tosoni, L. Gura, Z. Yang, A. Fuhrich, M.J. Prieto, T. Schmidt, D. Usvyat, W.D. Schneider, M. Heyde, G. Pacchioni, H.J. Freund, "Growth and Atomic-Scale Characterization of Ultrathin Silica and Germania Films: The Crucial Role of the Metal Support", Chem.-Eur. J., 27, 1870-1885, 2021.

2020

1. X. Yu, J.P. Roth, J. Wang, E. Sauter, A. Nefedov, S. Heissler, G. Pacchioni, Y. Wang, C. Woell, "Chemical Reactivity of Supported ZnO Clusters: Undercoordinated Zinc and Oxygen Atoms as Active Sites", ChemPhysChem, 21, 2553-2564, 2020.

2. J.J. Navarro, S. Tosoni, J.P. Bruce, L. Chaves, M. Heyde, G. Pacchioni, B.R. Cuenya, "Structure of a Silica Thin Film on Oxidized Cu(111): Conservation of the Honeycomb Lattice and Role of the Interlayer",  J. Phys. Chem. C, 124, 20942-20949, 2020.

3. S. Tosoni, G. Pacchioni, "Bonding Properties of Isolated Metal Atoms on Two-Dimensional Oxides",  J. Phys. Chem. C, 124, 20960-20973, 2020.  

4. L.A. Cipriano, G. Di Liberto, S. Tosoni, G. Pacchioni, "Quantum confinement in group III-V semiconductor 2D nanostructures", Nanoscale, 12, 17494-17501, 2020.  

5. J.P. Roth, G. Pacchioni, "Influence of Strain on Acid-Basic Properties of Oxide Surfaces",  J. Phys. Chem. C, 124, 19126-19135, 2020.

6. E. Giamello, G. Pacchioni, "Applied vs fundamental research in heterogeneous photocatalysis: problems and perspectives. An introduction to 'physical principles of photocatalysis'",  J. Phys.-Condes. Matter, 32, 360301, 2020. 

7. F. Maleki, G. Pacchioni, "Characterization of Acid and Basic Sites on Zirconia Surfaces and Nanoparticles by Adsorbed Probe Molecules: A Theoretical Study", Top. Catal.,  DOI: 10.1007/s11244-020-01328-6, 2020.

8. A. Gentile, C. Ferrara, S. Tosoni, M. Balordi, S. Marchionna, F. Cernuschi, M.-H. Kim, H.-W. Lee, R. Ruffo, "Enhanced Functional Properties of Ti(3)C(2)T(x)MXenes as Negative Electrodes in Sodium-Ion Batteries by Chemical Tuning", Small Methods, 4, 2000314, 2020.  

9. F. Tumino, C.S. Casari, A. Li Bassi, S. Tosoni, "Nature of Point Defects in Single-Layer MoS2 Supported on Au(111)", J. Phys. Chem. C, 124, 12424-12431, 2020.

10. L.A. Cipriano, G. Di Liberto, S. Tosoni, G. Pacchioni, "Band Gap in Magnetic Insulators from a Charge Transition Level Approach", J. Chem. Theory Comput., 117, 3786-3798, 2020.  

11. L. Haug, J. Roth, M. Thaler, D. Steiner, A. Menzel, S. Tosoni, G. Pacchioni, E. Bertel, "Precursor chemistry of h-BN: adsorption, desorption, and decomposition of borazine on Pt(110)", Phys. Chem. Chem. Phys., 22, 11704-11712, 2020.

12. G. Di Liberto, S. Tosoni, F. Illas, G. Pacchioni, "Nature of SrTiO3/TiO2 (anatase) heterostructure from hybrid density functional theory calculations", J. Chem. Phys., 152, 184704, 2020.

13. H.V. Thang, G. Pacchioni, "On the Real Nature of Rh Single-Atom Catalysts Dispersed on the ZrO2 Surface",  ChemCatChem, 12, 2595-2604, 2020.

14. L. Savio, M. Smerieri, L. Vattuone, S. Tosoni, G. Pacchioni, M. Rocca, "Interface Oxygen Induced Internal Structures of Ultrathin MgO Islands Grown on Ag(100)", J. Phys. Chem. C, 124, 8834-8842, 2020.

15. G. Di Liberto, S. Tosoni, G. Pacchioni, "Charge Carriers Cascade in a Ternary TiO2/TiO2/ZnS Heterojunction: A DFT Study", ChemCatChem, 12, 2097-2105, 2020.

16. C. Asokan, H.V. Thang, G. Pacchioni, P. Christopher, "Reductant composition influences the coordination of atomically dispersed Rh on anatase TiO2", Catal. Sci. Technol., 10, 1597-1601, 2020.

17. V. Polliotto, E. Albanese, S. Livraghi, S. Agnoli, G. Pacchioni, E. Giamello, "Structural, electronic and photochemical properties of cerium-doped zirconium titanate", Catal. Today, 340, 49-57, 2020.

18. Z. Li, H.Y.T. Chen, K. Schouteden, T. Picot, T.W. Liao, A. Seliverstov, C. Van Haesendonck, G. Pacchioni, E. Janssens, P. Lievens, "Unraveling the atomic structure, ripening behavior, and electronic structure of supported Au-20 clusters", Sci. Adv., 6, eaay4289, 2020.

2019

1. M. Lockhorn, P.E. Kasten, S. Tosoni, G. Pacchioni, N. Nilius, "Growth and characterization of Ca-Mo mixed oxide films on Mo(001)", J. Chem. Phys., 151, 234708, 2019. 

2. F. Maleki, G. Pacchioni, "O-17 NMR as a measure of basicity of alkaline-earth oxide surfaces: A theoretical study", J. Chem. Phys., 151, 224705, 2019.  

3. A.L. Lewandowski, F. Stavale, S. Tosoni, W.D. Schneider, M. Heyde, G. Pacchioni, H.J. Freund, "Assessing the film-substrate interaction in germania films on reconstructed Au(111)", Phys. Rev. B, 100, 241403, 2019. 

4. S. Livraghi, M.C. Paganini, E. Giamello, G. Di Liberto, S. Tosoni, G. Pacchioni, "Formation of Reversible Adducts by Adsorption of Oxygen on Ce-ZrO2: An Unusual eta(2) Ionic Superoxide", J. Phys. Chem. C, 123, 27088-27096, 2019.

5. P. Schlexer, A. R. Puigdollers, G. Pacchioni, "Role of Metal/Oxide Interfaces in Enhancing the Local Oxide Reducibility", Top. Catal., 62, 1192-1201, 2019.

6. T. Das, G. Di Liberto, S. Tosoni, G. Pacchioni, "Band Gap of 3D Metal Oxides and Quasi-2D Materials from Hybrid Density Functional Theory: Are Dielectric-Dependent Functionals Superior?", J. Chem. Theory Comput., 15, 6294-6312, 2019.

7. G. Di Liberto, S. Tosoni, G. Pacchioni, "Theoretical treatment of semiconductor heterojunctions for photocatalysis: the WO3/BiVO4 interface", J. Phys.-Condes. Matter, 31, 434001, 2019.

8. G. Di Liberto, S. Tosoni, G. Pacchioni, "Nitrogen doping in coexposed (001)-(101) anatase TiO2 surfaces: a DFT study", Phys. Chem. Chem. Phys., 21, 21497-21505, 2019.

9. F. Maleki, G. Pacchioni, "DFT Study of( 17)O NMR Spectroscopy Applied to Zirconia Surfaces and Nanoparticles", J. Phys. Chem. C, 123, 21629-21638, 2019.

10. V. Balzani, G. Pacchioni, M. Prato, A. Zecchina, "Solar-driven chemistry: towards new catalytic solutions for a sustainable world", Rend. Lincei.-Sci. Fis. Nat., 30, 443-452, 2019.

11. H.V. Thang, S. Tosoni, G. Pacchioni, "The epitaxial growth of ZnO films on Cu(111) surface: Thickness dependence", Appl. Surf. Sci., 483, 133-139, 2019.

12. H.V. Thang, G. Pacchioni, "H-2 Adsorption on Wurtzite ZnO and on ZnO/M(111) (M=Cu, Ag and Au) Bilayer Films", ChemNanoMat, 5, 932-939, 2019.

13. A.L. Lewandowski, S. Tosoni, L. Gura, P. Schlexer, P. Marschalik, W.D. Schneider, M. Heyde, G. Pacchioni, H.J. Freund, "From Crystalline to Amorphous Germania Bilayer Films at the Atomic Scale: Preparation and Characterization", Angew. Chem.-Int. Edit., 58, 10903-10908, 2019.

14. L. DeRita, J. Resasco, S. Dai, A. Boubnov, H.V. Thang, A.S. Hoffman, I. Ro, G.W. Graham, S.R. Bare, G. Pacchioni, X. Pan, P. Christopher, "Structural evolution of atomically dispersed Pt catalysts dictates reactivity", Nat. Mater., 18, 746, 2019.

15. T. Das, S. Tosoni, G. Pacchioni, "Structural and electronic properties of bulk and ultrathin layers of V2O5 and MoO3", Comput. Mater. Sci., 163, 230-240, 2019.

16. G. Di Liberto, S. Tosoni, G. Pacchioni, "Role of Heterojunction in Charge Carrier Separation in Coexposed Anatase (001)-(101) Surfaces", J. Phys. Chem. Lett., 10, 2372-2377, 2019.

17. H. V. Thang, E. Albanese, G. Pacchioni, "Electronic structure of CuWO4: dielectric-dependent, self-consistent hybrid functional study of a Mott-Hubbard type insulator", J. Phys.-Condes. Matter, 31, 145503, 2019.

18. H. V. Thang,  G. Pacchioni, "Spontaneous Formation of Gold Cluster Anions on ZnO/Cu(111) Bilayer Films", J. Phys. Chem. C, 123, 7644-7653, 2019.

19. A.L. Lewandowski, P. Schlexer, S. Tosoni, L. Gura, P. Marschalik, C. Buchner, H. Burrall, K.M. Burson, W.D. Schneider, G. Pacchioni, M. Heyde, "Determination of Silica and Germania Film Network Structures on Ru(0001) at the Atomic Scale", J. Phys. Chem. C, 123, 77889-78972, 2019.

20. S. Tosoni, G. Pacchioni, "Hydrogen Adsorption on Free-Standing and Ag-Pt Supported TiO2 Thin Films", J. Phys. Chem. C, 123, 7952-7960, 2019.

21. H. V. Thang,  G. Pacchioni, "Nature of Atomically Dispersed Ru on Anatase TiO2: Revisiting Old Data Based on DFT Calculations", J. Phys. Chem. C, 123, 7271-7282, 2019.

22. G. Pacchioni, "Role of Nanostructuring on the Properties of Oxide Materials: The Case of Zirconia Nanoparticles", Eur. J. Inorg. Chem., 6, 751-761, 2019.

23. H. V. Thang,  G. Pacchioni, "CO Oxidation Promoted by a Pt-4/TiO2 Catalyst: Role of Lattice Oxygen at the Metal/Oxide Interface", Catal. Lett., 149, 390-398, 2019.

24. S. Tosoni, G. Pacchioni, " Oxide-Supported Gold Clusters and Nanoparticles in Catalysis: A Computational Chemistry Perspective", ChemCatChem, 11, 73-89, 2019.

25. H. V. Thang, G. Pacchioni, " Electronic structure of Al, Ga, In and Cu doped ZnO/Cu(111) bilayer films", Phys. Chem. Chem. Phys., 21, 369-377, 2019.

2018

1. H. Tissot, X. F. Weng, P. Schlexer, G. Pacchioni, S. Shaikhutdinov, H.J. Freund, "Ultrathin silica films on Pd(111): Structure and adsorption properties", Surf. Sci., 678, 118-123, 2018.

2. G. Pacchioni, H.J. Freund, "Controlling the charge state of supported nanoparticles in catalysis: lessons from model systems", Chem. Soc. Rev., 47, 8474-8502, 2018.

3. H. V. Thang, G. Pacchioni, L. DeRita, P. Christopher, "Nature of stable single atom Pt catalysts dispersed on anatase TiO2", J. Catal., 367, 104-114, 2018.

4. H. V. Thang, G. Pacchioni, "Oxygen Vacancy in Wurtzite ZnO and Metal-Supported ZnO/M(111) Bilayer Films (M = Cu, Ag and Au)", J. Phys. Chem. C, 122, 20880-20887, 2018.

5. E. Cerrato, C. Gionco, M.C. Paganini, E. Giamello, E. Albanese, G. Pacchioni, "Origin of Visible Light Photoactivity of the CeO2/ZnO Heterojunction", ACS APPLIED ENERGY MATERIALS, 1, 4247-4260, 2018.

6. P. Schlexer, D. Widmann, R. J. Behm, G. Pacchioni, "CO Oxidation on a Au/TiO2 Nanoparticle Catalyst via the Au-Assisted Mars-van Krevelen Mechanism", ACS Catal., 8, 6513-6525, 2018.

7. H. V. Thang, S. Tosoni, L. Fang, P. Bruijnincx, G. Pacchioni, "Nature of Sintering-Resistant, Single-Atom Ru Species Dispersed on Zirconia-Based Catalysts: A DFT and FTIR Study of CO Adsorption", ChemCatChem, 10, 2634-2645, 2018. 

8. L. A. Cipriano, S. Tosoni, G. Pacchioni, "CH3Br adsorption on MgO/Mo ultrathin films: A DFT study", Surf. Sci., 672, 1-6, 2018. 

9. C. Büchner, S. D. Eder, T. Nesse, D. Kuhness, P. Schlexer, G. Pacchioni, J. R. Manson, M. Heyde, B. Holst, H.-J. Freund, "Bending Rigidity of 2D Silica", Phys. Rev. Lett., 120, 226101, 2018. 

10. H. V. Thang, S. Tosoni, G. Pacchioni, "Evidence of Charge Transfer to Atomic and Molecular Adsorbates on ZnO/X(111) (X = Cu, Ag, Au) Ultrathin Films. Relevance for Cu/ZnO Catalysts", ACS Catal., 8, 4110-4119, 2018. 

11. E. Albanese, A. R. Puigdollers, G. Pacchioni, "Theory of Ferromagnetism in Reduced ZrO2-x Nanoparticles", ACS Omega, 3, 5301-5307, 2018.

12. A. L. Lewandowski, P. Schlexer, C. Buchner, E. M. Davis, H. Burrall, K. M. Burson, W.-D. Schneider, M. Heyde, G. Pacchioni, H.-J. Freund, "Atomic structure of a metal-supported two-dimensional germania film", Phys. Rev. B, 97, 115406, 2018. 

13. Y. Niu, P. Schlexer, B. Sebok, I. Chorkendorff, G. Pacchioni, R. E. Palmer, "Reduced sintering of mass-selected Au clusters on SiO2 by alloying with Ti: an aberration-corrected STEM and computational study", Nanoscale, 10, 2363-2370, 2018. 

14. F. Maleki, P. Schlexer, G. Pacchioni, "Support effects and reaction mechanism of acetylene trimerization over silica-supported Cu4 clusters: A DFT study", Surf. Sci.. 668, 125-133, 2018. 

15. M. Gerosa, C. E. Bottani, C. Di Valentin, G. Onida, G. Pacchioni, "Accuracy of dielectric-dependent hybrid functionals in the prediction of optoelectronic properties of metal oxide semiconductors: a comprehensive comparison with many-body GW and experiments", J. Phys. Condens. Matter, 30, 044003, 2018. 

16. S. Tosoni, H.-Y. T. Chen, A. R. Puigdollers, G. Pacchioni, "TiO2 and ZrO2 in biomass conversion: why catalyst reduction helps", Philos. Trans. R. Soc. A-Math. Phys. Eng. Sci., 376, 20170056, 2018. 

2017

1. S. Tosoni, G. Pacchioni, "Trends in Adhesion Energies of Gold on MgO(100), Rutile TiO2(110), and CeO2(111) Surfaces: A Comparative DFT Study", J. Phys. Chem. C, 121, 28328-28338, 2017. 

2. S. Tosoni, C. Li, P. Schlexer, G. Pacchioni, "CO Adsorption on Graphite-like ZnO Bilayers Supported on Cu(111), Ag(111), and Au(111) Surfaces" J. Phys. Chem. C, 121, 27453-27461, 2017. 

3. A. R. Puigdollers, P. Schlexer, S. Tosoni, G. Pacchioni, "Increasing Oxide Reducibility: The Role of Metal/Oxide Interfaces in the Formation of Oxygen Vacancies", ACS Catal., 7, 6493-6513, 2017. 

4. S. Tosoni, G. Pacchioni, "Influence of surface hydroxylation on the Ru atom diffusion on the ZrO2(101) surface: A DFT study", Surf. Sci., 664, 87-94, 2017. 

5. P. Schlexer, H.-Y. T. Chen, G. Pacchioni, "CO2 Activation and Hydrogenation: A Comparative DFT Study of Ru10/TiO2 and Cu10/TiO2 Model Catalysts", Catal. Lett., 147, 1871-1881, 2017. 

6. P. Schlexer, G. Pacchioni, "Anchoring Small Au Clusters on the Dehydroxylated and Hydroxylated SiO2 alpha-Quartz (001) Surface via Ti-Alloying", J. Phys. Chem. C, 121, 14717-14724, 2017. 

7. E. Albanese, C. Di Valentin, G. Pacchioni, "H2O Adsorption on WO3 and WO3-x (001) Surfaces", ACS Appl. Mater. Interfaces, 9, 23212-23221, 2017. 

8. V. Polliotto, E. Albanese, S. Livraghi, G. Pacchioni, E. Giamello, "The photoactive nitrogen impurity in nitrogen-doped zirconium titanate (N-ZrTiO4): a combined electron paramagnetic resonance and density functional theory study", J. Mater. Chem. A, 5, 13062-13071, 2017. 

9. A. R. Puigdollers, F. Illas, G. Pacchioni, "Reduction of Hydrogenated ZrO2 Nanoparticles by Water Desorption", ACS Omega, 2, 3878-3885, 2017. 

10. A. R. Puigdollers, F. Illas, G. Pacchioni, "ZrO2 Nanoparticles: a density functional theory study of structure, properties and reactivity", Rend. Lincei.-Sci. Fis. Nat., 28, 19-27, 2017. 

11. A. R. Puigdollers, G Pacchioni, "Reducibility of ZrO2/Pt3Zr and ZrO2/Pt 2D films compared to bulk zirconia: a DFT plus U study of oxygen removal and H2 adsorption", Nanoscale, 9, 6866-6876, 2017. 

12. P. Schlexer, G. Pacchioni, "Adsorption and Dimerization of Late Transition Metal Atoms on the Regular and Defective Quartz (001) Surface", Top. Catal., 60, 459-470, 2017. 

13. Z. Li, H.-Y. T. Chen, K. Schouteden, T. Picot, A. Hillion, G. Pacchioni, C. Van Haesendonck, E. Janssens, P. Lievens, "Size-dependent dissociation of small cobalt clusters on ultrathin NaCl films", Nano Research, 10, 1832-1839, 2017. 

14. M. S. Kuklin, A. S. Bazhenov, K. Honkala, S. Tosoni, G. Pacchioni, H. Hakkinen, "Structure and dynamics of CaO films: A computational study of an effect of external static electric field", Phys. Rev. B, 95, 165423, 2017. 

15. A. R. Puigdollers, G. Pacchioni, "CO Oxidation on Au Nanoparticles Supported on ZrO2 : Role of Metal/Oxide Interface and Oxide Reducibility", ChemCatChem, 9, 1119-1127, 2017. 

16. V. Polliotto, E. Albanese, S. Livraghi, P. Indyka, Z. Sojka, G. Pacchioni, E. Giamello, "Fifty-Fifty Zr-Ti Solid Solution with a TiO2-Type Structure: Electronic Structure and Photochemical Properties of Zirconium Titanate ZrTiO4" J. Phys. Chem. C, 121, 5487-5497, 2017. 

17. M. Chiesa, S. Livraghi, E. Giamello, E. Albanese, G. Pacchioni, "Ferromagnetic Interactions in Highly Stable, Partially Reduced TiO2: The S=2 State in Anatase", Angew. Chem.-Int. Ed., 56, 2604-2607, 2017. 

18. S. Prada, L. Giordano, G. Pacchioni, J. Goniakowski, "Reprint of "Theoretical description of metal/oxide interfacial properties: The case of MgO/Ag(001)"", Appl. Surf. Sci., 396, 1850-1854, 2017. 

19. E. Albanese, G. Pacchioni, "Ferromagnetism in nitrogen-doped BaO: a self-interaction corrected DFT study", Phys. Chem. Chem. Phys., 19, 3279-3286, 2017. 

2016

1. C. Di Valentin, L. Ferrighi, G. Fazio, “Theoretical Studies of Oxygen Reactivity of Free-Standing and Supported Boron-Doped Graphene” ChemSusChem, 9, 1061-1077, 2016. 

2. H.-Y.T. Chen, S. Tosoni, G. Pacchioni, “A DFT study of the acid-base properties of anatase TiO2 and tetragonal ZrO2 by adsorption of CO and CO2 probe molecules” Surf. Sci., 652, 163-171, 2016. 

3. P. Schlexer, G. Pacchioni, R. Włodarczyk, J. Sauer, “CO adsorption on a silica bilayer supported on Ru(0001)” Surf. Sci., 648, 2-9, 2016. 

4. G. Pacchioni, “Role of structural flexibility on the physical and chemical properties of metal-supported oxide ultrathin films” Springer Ser. in Mat. Sci., 234, 91-118, 2016. 

5. S. Tosoni, H.-Y.T. Chen, G. Pacchioni, “A DFT study of Ni clusters deposition on titania and zirconia (101) surfaces” Surf. Sci., 646, 230-238, 2016. 

6. L. Ferrighi, G. Fazio, C. Di Valentin, “Charge Carriers Separation at the Graphene/(101) Anatase TiO2 Interface” Adv. Mater. Inter., 3, 1500624, 2016. 

7. L. Giordano, B. Han, M. Risch, W.T. Hong, R.R. Rao, K.A. Stoerzinger, Y. Shao-Horn, “PH dependence of OER activity of oxides: Current and future perspectives” Catal. Today, 262, 2-10, 2016. 

8. A.R. Puigdollers, F. Illas, G. Pacchioni, “Structure and Properties of Zirconia Nanoparticles from Density Functional Theory Calculations” J. Phys. Chem. C, 120, 4392-4402, 2016. 

9. J.S. Elias, N. Artrith, M. Bugnet, L. Giordano, G.A. Botton, A.M. Kolpak, Y. Shao-Horn, “Elucidating the Nature of the Active Phase in Copper/Ceria Catalysts for CO Oxidation” ACS Catal., 6, 1675-167, 2016. 

10. C. Di Valentin, “A mechanism for the hole-mediated water photooxidation on TiO2 (101) surfaces” J. Phys. Condens. Matter,, 28, 074002, 2016. 

11. J.C. Bachman, S. Muy, A. Grimaud, H.-H. Chang, N. Pour, S.F. Lux, O. Paschos, F. Maglia, S. Lupart, P. Lamp, L. Giordano, Y. Shao-Horn, “Inorganic Solid-State Electrolytes for Lithium Batteries: Mechanisms and Properties Governing Ion Conduction” Chem. Rev., 116, 140-162, 2016. 

12. H.-Y.T. Chen, S. Livraghi, E. Giamello, G. Pacchioni, “Mechanism of the cyclo-oligomerisation of C2H2 on anatase TiO2 (101) and (001) surfaces and their reduction: An electron paramagnetic resonance and density functional theory study” ChemPlusChem, 81, 64-72, 2016. 

13. S. Prada, L. Giordano, G. Pacchioni, J. Goniakowski, “Theoretical description of metal/oxide interfacial properties: The case of MgO/Ag(001)” Appl. Surf. Sci., 390, 578-582, 2016. 

14. S. Tosoni, G. Pacchioni, "Acetic acid ketonization on tetragonal zirconia: Role of surface reduction" J. Catal., 344, 465-473, 2016. 

15. P. Schelexer, G. Pacchioni, "Modelling of an ultra-thin silicatene/silicon-carbide hybrid film", J. Phys. Condens. Matter, 28, 364005, 2016. 

16. E. Albanese, M. Leccese, C. Di Valentin, G. Pacchioni, "Magnetic properties of nitrogen-doped ZrO2: Theoretical evidence of absence of room temperature ferromagnetism”, Sci. Rep., 6, 31435, 2016. 

17. A. R. Puigdollers, F. Illas, G. Pacchioni, "Effect of Nanostructuring on the Reactivity of Zirconia: A DFT plus U Study of Au Atom Adsorption", J. Phys. Chem. C, 120, 17604-17612, 2016. 

18. H.-Y. T. Chen, G. Pacchioni, "Role of Oxide Reducibility in the Deoxygenation of Phenol on Ruthenium Clusters Supported on the Anatase Titania (101) Surface”, ChemCatChem, 8, 2492-2499, 2016. 

19. A. R. Puigdollers, S. Tosoni, G. Pacchioni, "Turning a Nonreducible into a Reducible Oxide via Nanostructuring: Opposite Behavior of Bulk ZrO2 and ZrO2 Nanoparticles Toward H2 Adsorption”, J. Phys. Chem. C, 120, 15329-15337, 2016. 

20. S. Benedetti, N. Nilius, S. Valeri, S. Tosoni, E. Albanese, G. Pacchioni, "Dopant-Induced Diffusion Processes at Metal-Oxide Interfaces Studied for Iron- and Chromium-Doped MgO/Mo(001) Model Systems”, J. Phys. Chem. C, 120, 13604-13609, 2016. 

21. M. Gerosa, C. Di Valentin, G. Onida, C. E. Bottani, G. Pacchioni, "Anisotropic Effects of Oxygen Vacancies on Electrochromic Properties and Conductivity of gamma-Monoclinic WO3”, J. Phys. Chem. C., 120, 11716-11726, 2016. 

22. Z. Li, H.-Y. T. Chen, K. Schouteden, T. Picot, K. Houben, T.-W. Liao, C. Van Haesendonck, G. Pacchioni, P. Lievens, E. Janssens, “Size-Dependent Penetration of Gold Nanoclusters through a Defect-Free, Nonporous NaCl Membrane”, Nano Lett., 16, 3063-3070, 2016. 

2015

1. G. Pacchioni, “Numerical simulations of defective structures: The nature of oxygen vacancy in non-reducible (MgO, SiO2, ZrO2) and reducible (TiO2, NiO, WO3) oxides” Springer Ser. in Surf. Sci., 58, 1-28, 2015. 

2. F. Tumino, P. Carrozzo, L. Mascaretti, C.S. Casari, M. Passoni, S. Tosoni, C.E. Bottani and A. Li Bassi “Two-dimensional TiOx nanostructures on Au(111): a scanning tunneling microscopy and spectroscopy investigation” 2D Mater., 2, 045011, 2015. 

3. M. Favaro, L. Ferrighi, G. Fazio, L. Colazzo, C. Di Valentin, C. Durante, F. Sedona, A. Gennaro, S. Agnoli, G. Granozzi, “Single and Multiple Doping in Graphene Quantum Dots: Unraveling the Origin of Selectivity in the Oxygen Reduction Reaction” ACS Catal., 5, 129-144, 2015. 

4. G. Pacchioni, “First Principles Calculations on Oxide-Based Heterogeneous Catalysts and Photocatalysts: Problems and Advances” Catal. Lett., 145, 80-94, 2015. 

5. D. H. Ha, B. Han, M. Risch, L. Giordano, K.P.C. Yao, P. Karayaylali, Y. Shao-Horn, “Activity and stability of cobalt phosphides for hydrogen evolution upon water splitting” Nano Energy, Article in Press. 2015. 

6. L. Giordano, B. Han, M. Risch, W.T. Hong, R.R. Rao, K.A. Stoerzinger, Y. Shao-Horn, “PH dependence of OER activity of oxides: Current and future perspectives” Catal. Today, Article in Press. 2015. 

7. P. Luches, L. Giordano, V. Grillo, G.C. Gazzadi, S. Prada, M. Campanini, G. Bertoni, C. Magen, F. Pagliuca, G. Pacchioni, S. Valeri, “Atomic Scale Structure and Reduction of Cerium Oxide at the Interface with Platinum” Adv. Mater. Inter., 2, 1500375, 2015. 

8. S. Tosoni, D. Spinnato, G. Pacchioni, “DFT Study of CO2 Activation on Doped and Ultrathin MgO Films” J. Phys. Chem. C, 119, 27594-27602, 2015. 

9. E.Albanese, C. Di Valentin, G. Pacchioni, F. Sauvage, S. Livraghi, E. Giamello, “Nature of Paramagnetic Species in Nitrogen-Doped SnO2: A Combined Electron Paramagnetic Resonance and Density Functional Theory Study” J. Phys. Chem. C, 119, 26895-26903, 2015. 

10. S. Tosoni, H.-Y.T. Chen, G., Pacchioni, “A DFT Study of the Reactivity of Anatase TiO2 and Tetragonal ZrO2 Stepped Surfaces Compared to the Regular (101) Terraces” ChemPhysChem, 16, 3642-3651, 2015. 

11. V. Etacheri, C. Di Valentin, J. Schneider, D. Bahnemann, S.C. Pillai, “Visible-light activation of TiO2 photocatalysts: Advances in theory and experiments” J. Photochem. Photobiol., 25, 1-29, 2015. 

12. F. Illas, G. Pacchioni, “Surfaces are different: A perspective on structural, energetic and electronic properties of (001) surfaces of alkaline earth metal oxides as calculated with hybrid density functional theory by Andrew J. Logsdail, David Mora-Fonz, David O. Scanlon, C. Richard A. Catlow, Alexey A. Sokol” Surf. Sci., 642, 66-67, 2015. 

13. M. Gauthier, T.J. Carney, A. Grimaud, L. Giordano, N. Pour, H.-H. Chang, D.P. Fenning, S.F. Lux, O. Paschos, C. Bauer, F. Maglia, S. Lupart, P. Lamp, Y. Shao-Horn, “Electrode-Electrolyte Interface in Li-Ion Batteries: Current Understanding and New Insights” J. Phys. Chem. Lett., 6, 4653-4672, 2015. 

14. C. Di Valentin, D. Fittipaldi, G. Pacchioni, “Methanol Oxidation Reaction on α-Tungsten Carbide Versus Platinum (111) Surfaces: A DFT Electrochemical Study” ChemCatChem, 7, 3533-3543, 2015. 

15. M. Gerosa, C. E. Bottani, L. Caramella, G. Onida, C. Di Valentin, G. Pacchioni, “Defect calculations in semiconductors through a dielectric-dependent hybrid DFT functional: The case of oxygen vacancies in metal oxides” J. Chem. Phys., 143, 134702, 2015. 

16. M. Gerosa, C. Di Valentin, C.E. Bottani, G. Onida, G. Pacchioni, “Communication: Hole localization in Al-doped quartz SiO2 within ab initio hybrid-functional DFT” J. Chem. Phys., 143, 111103, 2015. 

17. G. Fazio, L. Ferrighi, C. Di Valentin, “Spherical versus Faceted Anatase TiO2 Nanoparticles: A Model Study of Structural and Electronic Properties” J. Phys. Chem. C, 119, 20735-20746, 2015. 

18. H.-Y.T. Chen, S. Tosoni, G. Pacchioni, “Hydrogen Adsorption, Dissociation, and Spillover on Ru10 Clusters Supported on Anatase TiO2 and Tetragonal ZrO2 (101) Surfaces” ACS Catal., 5, 5486-5495, 2015. 

19. Q. Pan, X. Weng, M. Chen, L. Giordano, G. Pacchioni, C. Noguera, J. Goniakowski, S. Shaikhutdinov, H.-J. Freund, “Enhanced CO Oxidation on the Oxide/Metal Interface: From Ultra-High Vacuum to Near-Atmospheric Pressures” ChemCatChem, 7, 2620-2627, 2015. 

20. M. Smerieri, J. Pal, L. Savio, L. Vattuone, R. Ferrando, S. Tosoni, L. Giordano, G. Pacchioni, M. Rocca, “Spontaneous Oxidation of Ni Nanoclusters on MgO Monolayers Induced by Segregation of Interfacial Oxygen” J. Phys. Chem. Lett., 6, 3104-3109, 2015. 

21. A. Ruiz Puigdollers, P. Schlexer, and G. Pacchioni, “Gold and Silver Clusters on TiO2 and ZrO2 (101) Surfaces: Role of Dispersion Forces”, J. Phys. Chem C, 119, 15381–15389, 2015. 

22. C. Gionco, S. Livraghi, S. Maurelli, E. Giamello, S. Tosoni, C. Di Valentin, G. Pacchioni, “Al- and Ga-Doped TiO2, ZrO2, and HfO2: The Nature of O 2p Trapped Holes from a Combined Electron Paramagnetic Resonance (EPR) and Density Functional Theory (DFT) Study” Chem. Mater., 27, 3936-3945, 2015. 

23. H.-Y. T. Chen, S. Tosoni, and G. Pacchioni, “Adsorption of ruthenium atoms and clusters on anatase TiO2 and tetragonal ZrO2(101) surfaces: A comparative DFT study”, J. Phys. Chem C, 119, 10856–10868, 2015. 

24. Z. Li, H.-Y. T. Chen, K. Schouteden, K. Lauwaet, E. Janssens, C. Van Haesendonck, G. Pacchioni, and P. Lievens, “Lateral manipulation of atomic vacancies in ultrathin insulating films”, ACS Nano, 9, 5318–5325, 2015. 

25. L. Ferrighi, I. Pis, T. H. Nguyen, M. Cattelan, S. Nappini, A. Basagni, M. Parravicini, A. Papagni, F. Sedona, E. Magnano, F. Bondino, C. Di Valentin, and S. Agnoli, “Control of the intermolecular coupling of dibromotetracene on Cu(110) by the sequential activation of C-Br and C-H bonds”, Chem. Eur. J., 21, 5826–5835, 2015. 

26. M. Gerosa, C. E. Bottani, L. Caramella, G. Onida, C. Di Valentin, and G. Pacchioni, “Electronic structure and phase stability of oxide semi-conductors: Performance of dielectric-dependent hybrid functional DFT, benchmarked against GW band structure calculations and experiments”, Phys. Rev. B, 91, 155201, 2015. 

27. L. Ferrighi and C. Di Valentin, “Oxygen reactivity on pure and b-doped graphene over crystalline Cu(111). effects of the dopant and of the metal support”, Surf. Sci., 634, 68–75, 2015. 

28. L. Ferrighi, M. I. Trioni, and C. Di Valentin, “Boron-doped, nitrogen-doped, and codoped graphene on Cu(111): A DFT + vdw study”, J. Phys. Chem C, 119, 6056–6064, 2015. 

29. M. Robledo, G. Pacchioni, F. Martin, M. Alcami, and S. Diaz-Tendero, “Adsorption of benzene on Cu(100) and on Cu(100) covered with an ultrathin naci film: Molecule-substrate interaction and decoupling”, J. Phys. Chem C, 119, 4062–4071, 2015. 

30. Z. Li, H.-Y. T. Chen, K. Schouteden, E. Janssens, C. Van Haesendonck, P. Lievens, and G. Pacchioni, “Spontaneous doping of two-dimensional NaCl films with cr atoms: aggregation and electronic structure”, Nanoscale, 7, 2366–2373, 2015. 

31. Y. Cui, S. Tosoni, W.-D. Schneider, G. Pacchioni, N. Nilius, and H.-J. Freund, “Phonon-mediated electron transport through CaO thin films”, Phys. Rev. Lett., 114, 016804, 2015. 

32. P. Schlexer, A. Ruiz Puigdollers, and G. Pacchioni, “Tuning the Charge State of Ag and Au Atoms and Clusters Deposited on Oxide Surfaces by Doping. A DFT study of the Adsorption Properties of Nitrogen- and Niobium-doped TiO2 and ZrO2”, Phys. Chem. Chem. Phys., 17, 22342-22360, 2015. 

33. A. Basagni, L. Ferrighi, M. Cattelan, L. Nicolas, K. Handrup, L. Vaghi, A. Papagni, F. Sedona, C. Di Valentin, S. Agnoli, M. Sambi, “On-surface photo-dissociation of C-Br bonds: Towards room temperature Ullmann coupling” Chem. Commun., 51, 12593-12596, 2015. 

2014

1. M. A. Brown, M. Arrigoni, F. Heroguel, A. B. Redondo, L. Giordano, J. A. van Bokhoven, and G. Pacchioni, “PH dependent electronic and geometric structures at the water-silica nanoparticle interface”, J. Phys. Chem C, 118, 29007–29016, 2014. 

2. C. Buechner, L. Lichtenstein, S. Stuckenholz, M. Heyde, F. Ringleb, M. Sterrer, W. E. Kaden, L. Giordano, G. Pacchioni, and H.-J. Freund, “Adsorption of Au and Pd on ruthenium-supported bilayer silica”, J. Phys. Chem C, 118, 20959–20969, 2014. 

3. L. Calvillo, D. Fittipaldi, C. Ruediger, S. Agnoli, M. Favaro, C. Valero-Vidal, C. Di Valentin, A. Vittadini, N. Bozzolo, S. Jacomet, L. Gregoratti, J. Kunze-Liebhaeuser, G. Pacchioni, and G. Granozzi, “Carbothermal transformation of TiO2 into TiOXCY in UHV: Tracking intrinsic chemical stabilities”, J. Phys. Chem C, 118, 22601–22610, 2014. 

4. H.-Y. T. Chen, L. Giordano, and G. Pacchioni, “Adsorption properties of two-dimensional NaCl: A density functional theory study of the interaction of Co, Ag, and Au atoms with NaCl/Au(111) ultrathin films”, J. Phys. Chem C, 118, 12353–12363, 2014. 

5. H.-Y. T. Chen and G. Pacchioni, “Properties of two-dimensional insulators: A DFT study of co adsorption on NaCl and MgO ultrathin films”, Phys. Chem. Chem. Phys., 16, 21838–21845, 2014. 

6. D. Costa, T. Ribeiro, F. Mercuri, G. Pacchioni, and P. Marcus, “Atomistic modeling of corrosion resistance: A first principles study of O2 reduction on the Al(111) surface covered with a thin hydroxylated alumina film”, Adv. Mat. Inter., 1, 1300072, 2014. 

7. Y. Cui, X. Shao, S. Prada, L. Giordano, G. Pacchioni, H.-J. Freund, and N. Nilius, “Surface defects and their impact on the electronic structure of Mo-doped CaO films: an STM and DFT study”, Phys. Chem. Chem. Phys., 16, 12764–12772, 2014. 

8. F. De Angelis, C. Di Valentin, S. Fantacci, A. Vittadini, and A. Selloni, “Theoretical studies on anatase and less common TiO2 phases: Bulk, surfaces, and nanomaterials”, Chem. Rev., 114, 9708–9753, 2014. 

9. C. Di Valentin and G. Pacchioni, “Spectroscopic properties of doped and defective semiconducting oxides from hybrid density functional calculations”, Acc. Chem. Res., 47, 3233–3241, 2014. 

10. J. S. Elias, M. Risch, L. Giordano, A. N. Mansour, and Y. Shao-Horn, “Structure, bonding, and catalytic activity of monodisperse, transition-metal-substituted CeO2 nanoparticles”, J. Am. Chem. Soc., 136 , 17193–17200, 2014. 

11. M. Favaro, S. Agnoli, C. Di Valentin, C. Mattevi, M. Cattelan, L. Artiglia, E. Magnano, F. Bondino, S. Nappini, and G. Granozzi, “TiO2/graphene nanocomposites from the direct reduction of graphene oxide by metal evaporation”, Carbon, 68, 319–329, 2014. 

12. G. Fazio, L. Ferrighi, and C. Di Valentin, “Boron-doped graphene as active electrocatalyst for oxygen reduction reaction at a fuel-cell cathode”, J. Catal., 318, 203–210, 2014. 

13. L. Ferrighi, M. Datteo, and C. Di Valentin, “Boosting graphene reactivity with oxygen by boron doping: Density functional theory modeling of the reaction path.”, J. Phys. Chem C, 118, 223–230, 2014. 

14. C. Gionco, M. C. Paganini, E. Giamello, R. Burgess, C. Di Valentin, and G. Pacchioni, “Cerium-doped zirconium dioxide, a visible-light-sensitive photoactive material of third generation”, J. Phys. Chem Lett., 5, 447–451, 2014. 

15. L. Giordano, G. Pacchioni, C. Noguera, and J. Goniakowski, “Identification of active sites in a realistic model of strong metal-support interaction catalysts: The case of platinum (111)-supported iron oxide film”, Chemcatchem, 6, 185–190, 2014. 

16. W. E. Kaden, C. Buechner, L. Lichtenstein, S. Stuckenholz, F. Ringleb, M. Heyde, M. Sterrer, H.-J. Freund, L. Giordano, G. Pacchioni, C.Nelin, and P. S. Bagus, “Exploring the binding mechanisms and physical properties of Pd and Au atoms over thin-film SiO2/Ru(0001) supports”, Abstracts of Papers of the American Chemical Society, 247 , Amer Chem Soc, 2014. 

17. W. E. Kaden, C. Buechner, L. Lichtenstein, S. Stuckenholz, F. Ringleb, M. Heyde, M. Sterrer, H.-J. Freund, L. Giordano, G. Pacchioni, C.Nelin, and P. S. Bagus, “Understanding surface core-level shifts using the auger parameter: A study of Pd atoms adsorbed on ultrathin SiO2 films”, Phys. Rev. B, 89, 115436, 2014. 

18. G. Pacchioni, C. Di Valentin, R. Burgess, C. Gionco, M. C. Paganini, and E. Giamello, “Third generation photocatalysts: Ce-doped ZrO2”, Abstracts of Papers of the American Chemical Society, 247 , Amer Chem Soc, 2014. 

19. G. Pacchioni, “Strategies to induce charge transfer to supported Au clusters on oxides surfaces”, Abstracts of Papers of the American Chemical Society, 247, Amer Chem Soc, 2014. 

20. G. Pacchioni, “Ketonization of carboxylic acids in biomass conversion over TiO2 and ZrO2 surfaces: A DFT perspective”, ACS Catal., 4 , 2874–2888, 2014. 

21. G. Pacchioni, “Two-dimensional oxides and their role in electron transfer mechanisms with adsorbed species”, Chem. Rec., 14, 910– 922, 2014. 

22. S. Prada, L. Giordano, and G. Pacchioni, “Nb-doped CaO: an efficient electron donor system”, J. Phys. Condens. Matter, 26 , 315004, 2014. 

23. S. Prada, L. Giordano, G. Pacchioni, C. Noguera, and J. Goniakowski, “Properties of Pt-supported iron oxide ultra-thin films: Similarity of hubbard-corrected and hybrid density functional theory description”, J. Chem. Phys., 141, 144702, 2014. 

24. P. Schlexer, L. Giordano, and G. Pacchioni, “Adsorption of Li, Na, K, and mg atoms on amorphous and crystalline silica bilayers on Ru(0001): A DFT study”, J. Phys. Chem C, 118, 15884–15891, 2014. 

25. H. Sezen, M. Buchholz, A. Nefedov, C. Natzeck, S. Heissler, C. Di Valentin, and C. Woell, “Probing electrons in TiO2 polaronic trap states by ir-absorption: Evidence for the existence of hydrogenic states”, Sci. Rep., 4, 3808, 2014. 

26. S. Tosoni, C. Di Valentin, and G. Pacchioni, “Effect of alkali metals interstitial doping on structural and electronic properties of WO3”, J. Phys. Chem C, 118, 3000–3006, 2014. 

27. Z. Li, H. -Y. T. Chen, K. Schouteden, K. Lauwaet, L. Giordano, M.I. Trioni, E. Janssens, V. Iancu, C. Van Haesendonck, P. Lievens, G. Pacchioni, "Self-Doping of Ultrathin Insulating Films by Transition Metal Atoms", Phys. Rev. Lett., 112, 026102, 2014. 

28. J. Pal, M. Smerieri, E. Celasco, L. Savio, L. Vattuone, R. Ferrando, S. Tosoni, L. Giordano, G. Pacchioni, M. Rocca, "How Growing Conditions and Interfacial Oxygen Affect the Final Morphology of MgO/Ag(100) Films", J. Phys. Chem C, 118, 26091-26102, 2014. 

2013

1. M. A. Brown, A. B. Redondo, M. Sterrer, B. Winter, G. Pacchioni, Z. Abbas, and J. A. van Bokhoven, “Measure of surface potential at the aqueous-oxide nanoparticle interface by XPS from a liquid microjet”, Nano Lett., 13, 5403–5407, 2013. 

2. H.-Y. T. Chen, L. Giordano, and G. Pacchioni, “From heterolytic to homolytic H2 dissociation on nanostructured MgO(001) films as a function of the metal support”, J. Phys. Chem C, 117, 10623–10629, 2013. 

3. Y. Cui, N. Nilius, H. . J. Freund, S. Prada, L. Giordano, and G. Pacchioni, “Controlling the charge state of single mo dopants in a CaO film”, Phys. Rev. B , 88, 205421–205421, 2013. 

4. C. Di Valentin, “Redox processes by photoinduced charge carriers at TiO2 surface”, Abstracts of Papers of the American Chemical Society, 245, Amer. Chem. Soc., 2013. 

5. C. Di Valentin and G. Pacchioni, “Trends in non-metal doping of anatase TiO2: B, C, N and F”, Catal. Today, 206, 12–18, 2013. 

6. C. Di Valentin and D. Fittipaldi, “Hole scavenging by organic adsorbates on the TiO2 surface: A DFT model study”, J. Phys. Chem Lett., 4, 1901–1906, 2013. 

7. C. Di Valentin, F. Wang, and G. Pacchioni, “Tungsten oxide in catalysis and photocatalysis: Hints from DFT”, Top. Catal., 56, 1404– 1419, 2013. 

8. C. Gionco, M. C. Paganini, E. Giamello, R. Burgess, C. Di Valentin, and G. Pacchioni, “Paramagnetic defects in polycrystalline zirconia: An EPR and DFT study”, Chem. Mater., 25, 2243–2253, 2013. 

9. L. Giordano, G. Pacchioni, C. Noguera, and J. Goniakowski, “Spectroscopic evidences of charge transfer phenomena and stabilization of unusual phases at iron oxide monolayers grown on Pt(111)”, Top. Catal., 56, 1074–1081, 2013. 

10. H. Noei, F. Gallino, L. Jin, J. Zhao, C. Di Valentin, and Y. Wang, “Coverage-induced hydrogen transfer on ZnO surfaces: From ideal to real systems”, Angew. Chem. Int. Ed. , 52 , 1977–1981, 2013. 

11. B. Ohler, S. Prada, G. Pacchioni, and W. Langel, “DFT simulations of titanium oxide films on titanium metal”, J. Phys. Chem C, 117, 358–367, 2013. 

12. G. Pacchioni, “Electronic interactions and charge transfers of metal atoms and clusters on oxide surfaces”, Phys. Chem. Chem. Phys., 15, 1737–1757, 2013. 

13. G. Pacchioni and H. Freund, “Electron transfer at oxide surfaces. The MgO paradigm: from defects to ultrathin films”, Chem. Rev., 113, 4035–4072, 2013. 

14. G. Pacchioni, C. Di Valentin, and F. Wang, “Tungsten oxide in catalysis and photocatalysis: Hints from DFT”, Abstracts of Papers of the American Chemical Society, 246, Amer. Chem. Soc., 2013. 

15. G. Pacchioni, L. Giordano, H.-Y. T. Chen, and S. Prada, “Unusual chemistry of oxides at the nanoscale”, Abstracts of Papers of the American Chemical Society, 246, Amer Chem Soc, 2013. 

16. S. Prada, L. Giordano, and G. Pacchioni, “Charging of gold atoms on doped MgO and CaO: Identifying the key parameters by DFT calcula- tions”, J. Phys. Chem C, 117, 9943–9951, 2013. 

2012

1. C. Di Valentin and D. Costa, “Anatase TiO2 surface functionalization by alkylphosphonic acid: A DFT+D study”, J. Phys. Chem. C, 116 , 2819–2828, 2012. 

2. C. Di Valentin, M. Rosa, and G. Pacchioni, “Radical versus nucleophilic mechanism of formaldehyde polymerization catalyzed by (WO3)(3) clusters on reduced or stoichiometric TiO2(110)”, J. Am. Chem. Soc., 134, 14086–14098, 2012. 

3. L. Giordano, “Reactivity of metal-supported ultrathin films: The case of FeO/Pt(111)”, Abstracts of Papers of the American Chemical Society, 244, Amer Chem Soc, Div Hist Chem; Amer Chem Soc, 2012. 

4. L. Giordano and A. M. Ferrari, “Modified ion pair interaction for water dimers on supported MgO ultrathin films”, J. Phys. Chem. C, 116 , 20349–20355, 2012. 

5. L. Jin, H. Noei, F. Gallino, J. Zhao, C. Di Valentin, and Y. Wang, “Interaction of ammonia with perfect and defective ZnO surfaces”, Abstracts of Papers of the American Chemical Society, 243, Amer Chem Soc, 2012. 

6. P. Luches, F. Pagliuca, S. Valeri, F. Illas, G. Preda, and G. Pacchioni, “Nature of Ag islands and nanoparticles on the CeO2(111) surface”, J. Phys. Chem. C, 116, 1122–1132, 2012. 

7. N. Nilius, S. Benedetti, Y. Pan, P. Myrach, C. Noguera, L. Giordano, and J. Goniakowski, “Electronic and electrostatic properties of polar oxide nanostructures: Mgo(111) islands on Au(111)”, Phys. Rev. B, 86, 205410, 2012. 

8. G. Pacchioni, “Two-dimensional oxides: Multifunctional materials for advanced technologies”, Chem. Eur. J., 18, 10144–10158, 2012. 

9. Y. Pan, S. Benedetti, C. Noguera, L. Giordano, J. Goniakowski, and N. Nilius, “Compensating edge polarity: A means to alter the growth orientation of MgO nanostructures on Au(111)”, J. Phys. Chem. C, 116, 11126–11132, 2012. 

10. S. Prada, L. Giordano, and G. Pacchioni, “Li, Al, and Ni substitutional doping in MgO ultrathin films on metals: Work function tuning via charge compensation”, J. Phys. Chem. C, 116, 5781–5786, 2012. 

11. F. Stavale, X. Shao, N. Nilius, H.-J. Freund, S. Prada, L. Giordano, and G. Pacchioni, “Donor characteristics of transition-metal-doped oxides: Cr-doped MgO versus Mo-doped CaO”, J. Am. Chem. Soc., 134 , 11380–11383, 2012. 

12. F. Wang, C. Di Valentin, and G. Pacchioni, “Rational band gap engineering of WO3 photocatalyst for visible light water splitting”, ChemCatChem, 4, 476–478, 2012. 

13. F. Wang, C. Di Valentin, and G. Pacchioni, “Doping of WO3 for photocatalytic water splitting: Hints from density functional theory”, J. Phys. Chem. C, 116, 8901–8909, 2012. 

14. F. Wang, C. Di Valentin, and G. Pacchioni, “Dft study of hydrogen adsorption on the monoclinic WO3 (001) surface”, J. Phys. Chem. C, 116, 10672–10679, 2012. 

15. J. Zhu, L. Giordano, S. Lin, Z. Fang, Y. Li, X. Huang, Y. Zhang, and G. Pacchioni, “Tuning the charge state of (WO3)(3) nanoclusters deposited on MgO/Ag(001) films”, J. Phys. Chem. C, 116, 17668– 17675, 2012. 

16. K. Lauwaet, K. Schouteden, E. Janssens, C. Van Haesendonck, P. Lievens, M.I. Trioni, L. Giordano, G. Pacchioni, "Resolving all atoms of an alkali halide via nanomodulation of the thin NaCl film surface using the Au(111) reconstruction", Phys. Rev. B, 85, 245440, 2012

2011

1. M. A. Brown, F. Ringleb, Y. Fujimori, M. Sterrer, H.-J. Freund, G. Preda, and G. Pacchioni, “Initial formation of positively charged gold on MgO(001) thin films: Identification by experiment and structural assignment by theory”, J. Phys. Chem. C, 115, 10114– 10124, 2011. 

2. C. Di Valentin, “Bulk and surface charge carriers in TiO2 by hybrid DFT methods”, Abstracts of Papers of the American Chemical Society, 242, Amer Chem Soc (ACS), 2011.

3. C. Di Valentin and A. Selloni, “Bulk and surface polarons in photoexcited anatase TiO2”, J. Phys. Chem. Lett., 2, 2223–2228, S2011. 

4. C. Di Valentin, G. Palma, and G. Pacchioni, “Ab initio study of transition levels for intrinsic defects in silicon nitride”, J. Phys. Chem. C, 115, 561–569, 2011. 

5. F. Gallino, C. Di Valentin, and G. Pacchioni, “Band gap engineering of bulk ZrO2 by Ti doping”, Phys. Chem. Chem. Phys., 13 , 17667–17675, 2011. 

6. F. Gallino and C. Di Valentin, “Copper impurities in bulk ZnO: A hybrid density functional study”, J. Chem. Phys., 134, 144506,  2011. 

7. L. Giordano and G. Pacchioni, “Oxide films at the nanoscale: New structures, new functions, and new materials”, Acc. Chem. Res., 44, 1244–1252, 2011. 

8. A. Gonchar, T. Risse, H.-J. Freund, L. Giordano, C. Di Valentin, and G. Pacchioni, “Activation of oxygen on MgO: O-2(center dot-) radical ion formation on thin, metal-supported MgO(001) films”, Angew. Chem.-Int. Edit., 50, 2635–2638, 2011. 

9. M. M. Islam, M. Calatayud, and G. Pacchioni, “Hydrogen adsorption and diffusion on the anatase TiO2(101) surface: A first-principles investigation”, J. Phys. Chem. C, 115, 6809–6814, 2011. 

10. Y. Lei, M. Lewandowski, Y.-N. Sun, Y. Fujimori, Y. Martynova, I. M. N. Groot, R. J. Meyer, L. Giordano, G. Pacchioni, J. Goniakowski, C. Noguera, S. Shaikhutdinov, and H.-J. Freund, “CO plus NO versus CO+O2 reaction on monolayer FeO(111) films on Pt(111)”, ChemCatChem, 3, 671–674, 2011. 

11. S. Maurelli, S. Livraghi, M. Chiesa, E. Giamello, S. Van Doorslaer, C. Di Valentin, and G. Pacchioni, “Hydration structure of the Ti(III) cation as revealed by pulse epr and DFT studies: New insights into a textbook case”, Inorg. Chem., 50, 2385–2394, 2011. 

12. S. Prada, M. Rosa, L. Giordano, C. Di Valentin, and G. Pacchioni, “Density functional theory study of TiO2/Ag interfaces and their role in memristor devices”, Phys. Rev. B, 83, 245314, 2011. 

13. G. Preda and G. Pacchioni, “Formation of oxygen active species in Ag-modified CeO2 catalyst for soot oxidation: A DFT study”, Catal. Today, 177, 31–38, 2011. 

14. G. Preda, A. Migani, K. M. Neyman, S. T. Bromley, F. Illas, and G. Pacchioni, “Formation of superoxide anions on ceria nanoparticles by interaction of molecular oxygen with sites Ce3+”, J. Phys. Chem. C, 115, 5817–5822, 2011. 

15. H. Qiu, F. Gallino, C. Di Valentin, and Y. Wang, “Shallow donor states induced by in-diffused cu in ZnO: A combined hreels and hybrid DFT study”, Phys. Rev. Lett., 106, 066401, 2011. 

16. F. Ringleb, Y. Fujimori, H.-F. Wang, H. Ariga, E. Carrasco, M. Sterrer, H.-J. Freund, L. Giordano, G. Pacchioni, and J. Goniakowski, “Interaction of water with FeO(111)/Pt(111): Environmental effects and influence of oxygen”, J. Phys. Chem. C, 115, 19328–19335, 2011. 

17. X. Shao, N. Nilius, P. Myrach, H. . J. Freund, U. Martinez, S. Prada, L. Giordano, and G. Pacchioni, “Strain-induced formation of ultrathin mixed-oxide films”, Phys. Rev. B, 83, 245407 (5 p)–245407, 2011. 

18. X. Shao, S. Prada, L. Giordano, G. Pacchioni, N. Nilius, and H. . J. Freund, “Tailoring the shape of metal Au-particles by doping the oxide support”, Angew. Chem.-Int. Edit., 50 , 11525–7, 2011. 

19. F. Wang, C. Di Valentin, and G. Pacchioni, “Electronic and structural properties of WO3: A systematic hybrid DFT study”, J. Phys. Chem. C, 115, 8345–8353, 2011. 

20. F. Wang, C. Di Valentin, and G. Pacchioni, “Semiconductor-to-metal transition in WO3-x: Nature of the oxygen vacancy”, Phys. Rev. B, 84, 073103–073103, 2011. 

21. A.M. Czoska, S. Livraghi, M. C. Paganini, E. Giamello, C. Di Valentin, G. Pacchioni, "The nitrogen-boron paramagnetic center in visible light sensitized N-B co-doped TiO2. Experimental and theoretical characterization", Phys. Chem. Chem. Phys., 13, 136-143, 2011. 

2010

1. C. Di Valentin, “Electronic structure of (Ga1-xZnx)N1-xOx photocatalyst for water splitting by hybrid hartree-fock density functional theory methods”, J. Phys. Chem. C, 114, 7054–7062, 2010. 

2. F. Gallino, G. Pacchioni, and C. Di Valentin, “Transition levels of defect centers in ZnO by hybrid functionals and localized basis set approach”, J. Chem. Phys., 133, 144512, 2010. 

3. J. Goniakowski, L. Giordano, and C. Noguera, “Polarity of ultrathin MgO(111) films deposited on a metal substrate”, Phys. Rev. B, 81, 205404, 2010. 

4. J.-F. Jerratsch, N. Nilius, D. Topwal, U. Martinez, L. Giordano, G. Pacchioni, and H.-J. Freund, “Stabilizing monomeric iron species in a porous silica/Mo(112) film”, Acs Nano, 4, 863–868, 2010. 

5. T. Koenig, G. H. Simon, U. Martinez, L. Giordano, G. Pacchioni, M. Heyde, and H.-J. Freund, “Direct measurement of the attractive interaction forces on f-0 color centers on MgO(001) by dynamic force microscopy”, Acs Nano, 4, 2510–2514, 2010. 

6. U. Martinez, L. Giordano, and G. Pacchioni, “Mechanism of charging of Au atoms and nanoclusters on Li doped SiO2/Mo(112) films”, ChemPhysChem, 11, 412–418, 2010. 

7. U. Martinez and G. Pacchioni, “Interaction of CO, CO2 and CH4 with mesoporous organosilica: Periodic DFT calculations with dispersion corrections”, Microporous Mesoporous Mater., 129, 62–67, 2010. 

8. F. Napoli, M. Chiesa, E. Giamello, G. Preda, C. Di Valentin, and G. Pacchioni, “Formation of superoxo species by interaction of O2 with Na atoms deposited on MgO powders: A combined continuous-wave epr (cw-epr), hyperfine sublevel correlation (hyscore) and DFT study”, Chem. Eur. J., 16, 6776–6785, 2010. 

9. F. Napoli, M. Chiesa, E. Giamello, M. Fittipaldi, C. Di Valentin, F. Gallino, and G. Pacchioni, “N2(-) radical anions trapped in bulk polycrystalline MgO”, J. Phys. Chem. C, 114, 5187–5192, 2010. 

10. G. Pacchioni, “Uv and visible photoactivity of titania: Nature of reduced and doped TiO2”, Abstracts of Papers of the American Chemical Society, 240, 2010. 

11. M. Pesci, F. Gallino, C. Di Valentin, and G. Pacchioni, “Nature of defect states in nitrogen-doped MgO”, J. Phys. Chem. C, 114, 1350–1356, 2010. 

12. A. Roldan, J. Manel Ricart, F. Illas, and G. Pacchioni, “O2 adsorption and dissociation on neutral, positively and negatively charged Au-n (n=5-79) clusters”, Phys. Chem. Chem. Phys., 12 10723–10729, 2010. 

13. A. Roldan, J. Manel Ricart, F. Illas, and G. Pacchioni, “O2 activation by Au5 clusters stabilized on clean and electron-rich MgO stepped surfaces”, J. Phys. Chem. C, 114, 16973–16978, 2010. 

14. S. Sicolo and G. Pacchioni, “A DFT study of PtAu bimetallic clusters adsorbed on MgO/Ag(100) ultrathin films”, Phys. Chem. Chem. Phys., 12, 6352–6356, 2010. 

15. Y.-N. Sun, L. Giordano, J. Goniakowski, M. Lewandowski, Z.-H. Qin, C. Noguera, S. Shaikhutdinov, G. Pacchioni, and H.-J. Freund, “The interplay between structure and co oxidation catalysis on metal- supported ultrathin oxide films”, Angew. Chem.-Int. Edit., 49, 4418–4421, 2010. 

16. F. Gallino, C. Di Valentin, G. Pacchioni, M. Chiesa, E. Giamello, "Nitrogen impurity states in polycrystalline ZnO. A combined EPR and theoretical study", J. Mater. Chem., 20, 689-697, 2010.

17. L. Giordano, M. Lewandowski, I.M.N. Groot, Y. -N. Sun, J. Goniakowski, C. Noguera, S. Shaikhutdinov, G. Pacchioni, H. -J. Freund, "Oxygen-Induced Transformations of an FeO(111) Film on Pt(111): A Combined DFT and STM Study", J. Phys. Chem. C, 114, 21504-21509, 2010.

2009

1. E. Finazzi, C. Di Valentin, G. Pacchioni, “Boron-doped anatase TiO2: pure and hybrid DFT calculations”, J. Phys. Chem. C, 113, 220-228, 2009. 

2. S. Ulrich, N. Nilius, H. J. Freund, U. Martinez, L. Giordano, G. Pacchioni, “Modifying the adsorption characteristics of inert silica films by inserting anchoring sites”, Phys. Rev. Lett., 102, 016102/1-4, 2009. 

3. C. Di Valentin, G. Pacchioni, H. Onishi, A. Kudo, “Cr-Sb co-doped TiO2 from first principle calculations”,Chem. Phys. Lett., 469, 166-171, 2009. 

4. E. D. L. Rienks, N. Nilius, H. J. Freund, L. Giordano, G. Pacchioni, J. Goniakowski, “Zero-bias conductance anomaly of a FeO-bound Au atom triggered by CO adsorption”, Phys. Rev. B, 79, 075427-1/6, 2009. 

5. G. Pacchioni, “Nanocatalysis - Staying put”, Nat. Mater., 8, 167-168, 2009. 

6. E. Finazzi, C. Di Valentin, G. Pacchioni, “Nature of Ti interstitials in reduced bulk anatase and rutile TiO2”, J. Phys. Chem. C, 113, 3382-3385, 2009. 

7. S. Ulrich, N. Nilius, H. J. Freund, U. Martinez, L. Giordano, G. Pacchioni, “Realization of an atomic sieve: Silica on Mo(112)”, Surf. Sci., 603, 1145-1149, 2009. 

8. U. Martinez, G. Pacchioni, F. Illas, “Enhanced magnetic moments of Fe clusters supported on MgO/Fe(001) ultrathin films”, J. Chem. Phys., 130, 184711/1-5, 2009. 

9. S. Sicolo, L. Giordano, G. Pacchioni, “CO adsorption on one-, two-, and three-dimensional Au clusters supported on MgO/Ag(001) ultrathin films”, J. Phys. Chem. C, 113, 10256-10263, 2009. 

10. F. Napoli, M. Chiesa, S. Livraghi, E. Giamello, S. Agnoli, G. Granozzi, C. Di Valentin, G. Pacchioni, “The nitrogen photoactive center in N-doped titanium dioxide formed via interaction of N atoms with the solid. Nature and energy levels of the species”,Chem. Phys. Lett.,477, 135-138, 2009. 

11. G. Preda, G. Pacchioni, M. Chiesa, E. Giamello, “The reactivity of CO2 with K atoms adsorbed on MgO powders”, Phys. Chem. Chem. Phys., 11, 8156-8164, 2009. 

12. J. Goniakowki, C. Noguera, L. Giordano, G. Pacchioni, “Adsorption of metal atoms on FeO(111) and MgO(111) monolayers: effects of charge state of adsorbate on rumpling of supported oxide film”, Phys. Rev. B, 80, 125403-1/7, 2009. 

13. S. Sicolo, L. Giordano, G. Pacchioni, “Adsorption of late transition metal atoms on MgO/Mo(100) and MgO/Ag(100) ultrathin films: a comparative DFT study”, J. Phys. Chem. C, 113, 16694-16701, 2009. 

14. C. Di Valentin, G. Pacchioni, “g-tensor and hyperfine splitting of Cl2-, O2- , N2- defect centers in KCl from DFT calculations”, Model. Simul. Mater. Sci. Eng., 17, 084005, 2009.

15. C. Di Valentin, G. Pacchioni, A. Selloni, “Reduce and n-type doped TiO2: nature of Ti3+ species”, J. Phys. Chem. C, 113, 20543-20552, 2009. 

16. P. Torelli, L. Giordano, S. Benedetti, P. Luches, E. Annese, S. Valeri, G. Pacchioni, "X-ray Photoemission Study of the Charge State of Au Nanoparticles on Thin MgO/Fe(001) Films", J. Phys. Chem. C, 113, 19957-19965, 2009.

17. J.F. Jerratsch, N. Nilius, H.J Freund, U. Martinez, L. Giordano, G. Pacchioni, "Lithium incorporation into a silica thin film: Scanning tunneling microscopy and density functional theory",  Phys. Rev. B, 80, 245423, 2009.

18. T. Koenig, G.H. Simon, H.-P. Rust, G. Pacchioni, M. Heyde, H-J. Freund, "Measuring the Charge State of Point Defects on MgO/Ag(001)", J.Am. Chem. Soc., 131, 17544-17545, 2009.

19. U. Martinez, J.-F. Jerratsch, N. Nilius, L. Giordano, G. Pacchioni, H.-J. Freund, "Tailoring the Interaction Strength between Gold Particles and Silica Thin Films via Work Function Control", Phys. Rev. Lett., 103, 056801, 2009.

2008

1. Y. Zhang, L. Giordano, G. Pacchioni, “Gold nanostructures on TiOx/Mo(112) thin films”, J. Phys. Chem. C, 112, 191-200, 2008. 

2. J. C. Lian, E. Finazzi, C. Di Valentin, T. Risse, H.-J. Gao, G. Pacchioni, H.-J. Freund, “Li atoms deposited on single crystalline MgO(001) surface. A combined experimentasl and theoretical study”, Chem. Phys. Lett., 450, 308-311, 2008. 

3. M. Eichelbaum, K. Rademann, A. Hoell, D. M. Tatchev, W. Weigel, R. Stösser, G. Pacchioni, “Photoluminescence of atomic gold and silver particles in soda-lime silicate glasses”, Nanotechnology, 19, 135701, 2008. 

4. M. Baron, D. Stacchionla, S. Ulrich, N. Nilius, S. Shaikhutdinov, H. J. Freund, U. Martinez, L. Giordano, G. Pacchioni, “Adsorption of Au and Pd atoms on thin SiO2 films: the role of the atomic structure”, J. Phys. Chem. C, 112, 3405-3409, 2008. 

5. L. Giordano, U. Martinez, G. Pacchioni, M. Watkins, A. Shluger, “F and F+ centers on MgO/Ag(100) or MgO/Mo(100) ultrathin films. Are they stable?”, J. Phys. Chem. C, 112, 3857-3865, 2008. 

6. U. Martinez, L. Giordano, G. Pacchioni, “Tuning the work function of ultrathin oxide films on metals by adsorption of alkali atoms”, J. Chem. Phys., 128, 164707, 2008. 

7. E. Finazzi, C. Di Valentin, G. Pacchioni, M. Chiesa, E. Giamello, H. Gao, J. Lian, T. Risse, H. J. Freund, “Properties of alkali metal atoms deposited on a MgO surface: a systematic experimental and theoretical study”, Chem. Eur. J.,  14, 4404-4414, 2008. 

8. G. Pacchioni, “Modeling doped and defective oxides in catalysis with density functional theory methods: room for improvements”, J. Chem. Phys., 128, 182505, 2008. 

9. A. M. Czoska, S. Livraghi, M. Chiesa, E. Giamello, S. Agnoli, G. Granozzi, E. Finazzi, C. Di Valentin, G. Pacchioni, “The nature of defects in Fluorine-doped TiO2”, J. Phys. Chem. C , 112, 8951-8956, 2008. 

10. C. Di Valentin, E. Finazzi, G. Pacchioni, A. Selloni, S. Livraghi, A. M. Czoska, M. C. Paganini, E. Giamello, “Density functional theory and electron paramagnetic resonance study of the effect of N-F codoping of TiO2”, Chem. Mater., 20, 3706-3714, 2008. 

11. F. Cinquini, L. Giordano, G. Pacchioni, “Adsorption of transition metal atoms on the NiO(100) surface and on NiO/Ag(100) thin films”, Theor. Chem. Acc., 120, 575-582, 2008. 

12. Simic-Milosevic, M. Heyde, N. Nilius, T. König, H.-P. Rust, M. Sterrer, T. Risse, H.-J. Freund, L. Giordano, G. Pacchioni, “Au dimers on thin MgO(001) films: flat and charged or upright and neutral?”, J. Am. Chem. Soc. , 130, 7814-7815, 2008. 

13. G. Pacchioni, S. Sicolo, C. Di Valentin, M. Chiesa, E. Giamello, “A route toward the generation of thermally stable Au cluster anions supported on the MgO surface”, J. Am. Chem. Soc.,  130, 8690-8695, 2008. 

14. L. Giordano, G. Pacchioni, J. Goniakowski, N. Nilius, E. D. L. Rienks, H. J. Freund, “Charging of metal adatoms on ultrathin oxide films: Au and Pd on FeO/Pt(111)”, Phys. Rev. Lett., 101, 026102, 2008. 

15. S. Ulrich, N. Nilius, H.-J. Freund, U. Martinez, L. Giordano, G. Pacchioni, “Evidence for a size-selective adsorption mechanism on oxide surfaces: Pd and Au atoms on SiO2/Mo(112)”, ChemPhysChem, 9, 1367-1370, 2008. 

16. S. Sicolo, G. Pacchioni, “Charging and stabilization of Pd atoms and clusters on an electron-rich MgO surface”, Surf. Sci., 602, 2801-2807, 2008. 

17. P. S. Bagus, G. Pacchioni, “On the origin of bonding and vibrational frequency shifts for CO adsorbed on neutral, cationic and anionic gold clusters”, J. of Physics: Conference Series, 117, 012003-1/10, 2008. 

18. H. J. Freund, G. Pacchioni, “Oxide ultra-thin films on metals: new materials for the design of supported metal catalysts”, Chem. Soc. Rev., 37, 2224-2242, 2008. 

19. E. Finazzi, C. Di Valentin, G. Pacchioni, A. Selloni, “Execss electron states in reduced bulk anatase TiO2: comparison of standard GGA, GGA+U and hybrid DFT calculations”, J. Chem. Phys., 129, 154113, 2008. 

20. S. Prada, U. Martinez, G. Pacchioni, “Work function changes induced by deposition of ultrathin dielectric films on metals: a theoretical analysis”, Phys. Rev. B, 78, 235423, 2008. 

21. G. Preda, G. Pacchioni, M. Chiesa, E. Giamello, “Formation of CO2- radical anions from CO2 adsorption on an electron-rich MgO surface: a combined ab initio and pulse EPR study”, J. Phys. Chem. C, 112, 19568-19576, 2008. 

22. V. Simic-Milosevic, M. Heyde, X. Lin, T. König, H.-P. Rust, M. Sterrer, T. Risse, N. Nilius, H.-J. Freund, L. Giordano, G. Pacchioni, “Charge-induced formation of linear Au clusters on thin MgO films”, Phys. Rev. B, 78, 235429, 2008. 

2007

1. J. Goniakowski, C. Noguera, L. Giordano; “ Prediction of Uncompensated Polarity in Ultrathin Films ”, Phys. Rev. Lett., 98, 205701, 2007. 

2. Di Valentin C., Diebold U., Selloni A. GUEST EDITORS of the Special Issue: Doping and functionalization of photoactive semiconducting metal oxides. Preface Chem. Phys., 339, vii-viii, 2007. 

3. C. Di Valentin, “Scanning Tunneling Microscopy Image Simulation of the Rutile (110) TiO2 Surface With Hybrid Functionals and the Localized Basis Set Approach.” J. Chem. Phys., 127, 154705, 2007. 

4. L. Giordano, D. Ricci, G. Pacchioni, P. Ugliengo, “Comment on The structure of monolayer SiO2 on Mo(112): a 2-D [Si-O-Si] network or isolated [SiO4] units”, Surf. Sci., 601, 588-590, 2007. 

5. L. Giordano, P. Sushko, G. Pacchioni, A. Shluger, “Optical and EPR properties of point defects at crytsalline silica surface: ab initio embedded cluster calculations”, Phys. Rev. B, 75, 024109, 2007. 

6. M. Sterrer, T. Risse, U. Martinez Pozzoni, L. Giordano, M. Heyde, H.-P. Rust, G. Pacchioni, H.-J. Freund, “Control of the charge state of metal atoms on thin MgO films”, Phys. Rev. Lett., 98, 096107, 2007. 

7. F. Illas, G. Pacchioni, “Post Hartree-Fock and density functional theory formalisms”, in: Synthesis, Properties and Applications of Oxide Nanomaterials (J.A. Rodriguez and M. Fernández-García, Eds), John Wiley and Sons, 2007, p. 185-216. 

8. S. Sicolo, C. Di Valentin, G. Pacchioni, “Formation of cationic gold clusters on the MgO surface from Au(CH3)2(acac) organometallic precursors: a theoretical analysis”, J. Phys. Chem. C, 111, 5154-5161, 2007. 

9. F. Cinquini, C. Di Valentin, E. Finazzi, L. Giordano, G. Pacchioni, “Theory of oxides surfaces, interfaces, and supported nano-clusters”, Theor. Chem. Acc., 117, 827-845, 2007. 

10. Y. Zhang, L. Giordano, G. Pacchioni, “Structure, composition, and electronic properties of TiOx/Mo(112) thin films”, J. Phys. Chem. C , 111, 7437-7445 (2007). 

11. E. Finazzi, C. Di Valentin, A. Selloni, G. Pacchioni, “First principles study of nitrogen doping at the anatase TiO2(101) surface”, J. Phys. Chem. C, 111, 9275-9282, 2007. 

12. E. D. L. Rienks, N. Nilius, L. Giordano, J. Goniakovski, G. Pacchioni, M. P. Felicissimo, T. Risse, H.-P. Rust, H. J. Freund, “Local zero-bias anomaly in tunneling spectra of a transition-metal oxide thin film”, Phys. Rev. B, 75, 205443, 2007. 

13. S. Sicolo, G. Palma, C. Di Valentin, G. Pacchioni, “Structure and ESR properties of self-trapped holes in pure silica from first principles DFT calculations”, Phys. Rev. B, 76, 075121, 2007. 

14. Y. Zhang, L. Giordano, G. Pacchioni, A. Vittadini, F. Sedona, P. Finetti, G. Granozzi, “The structure of a stoichiometric TiO2 nanophase on Pt(111)”, Surf. Sci., 601, 3488-3496, 2007. 

15. F. Napoli, M. Chiesa, E. Giamello, E. Finazzi, C. Di Valentin, G. Pacchioni, “Partially hydroxylated polycrystalline ionic oxides: a new route towards electron rich surfaces”, J. Am. Chem. Soc., 129, 10575-10581, 2007. 

16. L. Giordano, P. Sushko, G. Pacchioni, A. Shluger, “Electron trapping at point defects on hydroxylated silica surfaces”, Phys. Rev. Lett., 99, 136801, 2007. 

17. C. Di Valentin, E. Finazzi, G. Pacchioni, A. Selloni, S. Livraghi, M. C. Paganini, E. Giamello, “N-doped TiO2: theory and experiment”, Chem. Phys., 339, 44-56, 2007. 

18. L. Giordano, U. Martinez, S. Sicolo , G. Pacchioni, “Observable consequences of formation of Au anions from deposition of Au atoms on ultra-thin oxide films”, J. Chem. Phys., 127, 144713, 2007. 

19. L. Giordano, G. Pacchioni, J. Goniakovski, N. Nilius, E. D. L. Rienks, H. J. Freund, “The interplay between structural, magnetic, and electronic properties in a FeO/Pt(111) ultra-thin film”, Phys. Rev. B, 76, 075416, 2007. 

20. M. Sterrer, T. Risse, L. Giordano, M. Heyde, N. Nilius, H.-P. Rust, G. Pacchioni, H.-J- Freund, “Pd monomers, dimers, and trimers on the MgO(001) surface viewed individually”, Angew. Chem. Int. Ed.Int. Ed., 46, 8703-8706, 2007. 

21. A. M. Ferrari, C. Pisani, F. Cinquini, L. Giordano, G. Pacchioni, “Cationic and anionic vacancies on the NiO(100) surface: DFT+U and hybrid functional DFT calculations”, J. Chem. Phys., 127, 174711, 2007. 

2006

1. S. Livraghi, M. C. Paganini, E. Giamello, A. Selloni, C. Di Valentin, G. Pacchioni, “Origin of photo-activity of nitrogen-doped titanium-dioxide under visibile light”, J. Am. Chem. Soc., 128, 15666-15671, 2006. 

2. M. Chiesa, M. C. Paganini, E. Giamello, D. M. Murphy, C. Di Valentin, G. Pacchioni, “Excess electrons stabilized on ionic oxide surfaces”, Acc. Chem. Res., 39, 861-867, 2006. 

3. C. Di Valentin, G. Pacchioni, A. Selloni, “Electronic structure of defect states in hydroxylated and reduced rutile TiO2 (110) surfaces”, Phys. Rev. Lett., 97, 166803, 2006. 

4. F. Cinquini, L. Giordano, G. Pacchioni, A. M. Ferrari, C. Pisani, C. Roetti, “Electronic structure of NiO/Ag(100) thin films from DFT+U and hybrid functional DFT approaches”, Phys. Rev. B, 74, 165403, 2006. 

5. M. Fanciulli, E. Bonera, S. Nokhrin, G. Pacchioni, “Phosphorous-oxygen hole centers in  phosphosilicate glass films”, Phys. Rev. B, 74, 134102, 2006. 

6. U. Martinez, L. Giordano, G. Pacchioni, “Nature of point defects on SiO2/Mo(112) thin films and their interaction with Au atoms”J. Phys. Chem. B , 110, 17015-17023, 2006.

7. D. Ricci, A. Bongiorno, G. Pacchioni, U. Landman, “Bonding trends and dimensionality crossover of gold nanoclusters on metal-supported MgO thin films”, Phys. Rev. Lett., 97, 036106, 2006. 

8. C. Di Valentin, A. Scagnelli, G. Pacchioni, T. Risse, H.-J. Freund, “EPR properties of Au atoms adsorbed on various sites of the MgO(100) surface from relativistic DFT calculations”, Surf. Sci., 600, 2434-2442, 2006. 

9. L. Giordano, J. Carrasco, C. Di Valentin, F. Illas, G. Pacchioni, “Vibrational and electron paramagnetic resonance properties of free and MgO supported AuCO complexes”, J. Chem. Phys., 124, 174709, 2006.

10. C. Di Valentin, G. Pacchioni, M. Bernasconi, “Ab initio molecular dynamics simulation of NO reactivity on the CaO(001) surface”, J. Phys. Chem. B, 110, 8357-8362, 2006.

11. M. Yulikov, M. Sterrer, M. Heyde, H.-P. Rust, T. Risse, H. J. Freund, G. Pacchioni, A. Scagnelli, “Binding of single gold atoms on thin MgO(001) films”, Phys. Rev. Lett., 96, 146804, 2006.

12.  M. Chiesa, M. C. Paganini, E. Giamello, C. Di Valentin, G. Pacchioni, “Electron traps on oxide surfaces: (H+)(e-) pairs stabilized on the surface of 17O enriched CaO”, ChemPhysChem, 7, 728-734, 2006. 

13. C. Di Valentin, R. Ferullo, R. Binda, G. Pacchioni, “Oxygen vacancies and peroxo groups on regular and low-coordinated sites of MgO, CaO, SrO, and BaO surfaces”, Surf. Sci., 600, 1147-1154, 2006.

14. C. Di Valentin, K. Neyman, T. Risse, M. Sterrer, E. Fischbach, H.-J. Freund, V. A. Nazluzov, G. Pacchioni, N. Rösch, “Density functional model cluster studies of EPR g tensors of Fs+ centers on the surface of MgO”, J. Chem. Phys., 124, 044708, 2006. 

15. L. Giordano, A. Del Vitto, G. Pacchioni, “Au and Pd atoms adsorbed on pure and Ti-doped SiO2/Mo(112) films”, J. Chem. Phys., 124, 034701, 2006.

16. A. Scagnelli, C. Di Valentin, G. Pacchioni, “Catalytic dissociation of N2O on pure and Ni-doped MgO surfaces”, Surf. Sci., 600, 386-394, 2006. 

17. M. Sterrer, M. Heyde, M. Novicki, N. Nilius, T. Risse, H.-P. Rust, G. Pacchioni, H.-J. Freund, “Identification of color centers on MgO(001) thin films with Scanning Tunneling Microscopy”, J. Phys. Chem. B, 110,  46-49, 2006. 

18. M. Sterrer, M. Yulikov, E. Fishbach, M. Heyde, H.-P. Rust, G. Pacchioni, T. Risse, H.-J. Freund, “Interaction of gold clusters with color centers on MgO(100) films”, Angew. Chem. Int. Ed.Int. Ed., 45, 2630-2632, 2006. 

19. M. Sterrer, M. Yulikov, T. Risse, H.-J. Freund, J. Carrasco, F. Illas, C. Di Valentin, L. Giordano, G. Pacchioni, “When the reporter induces the effect: unusual IR spectra of CO on Au1/MgO(100)/Mo(100)”, Angew. Chem. Int. Ed., 45, 2633-2635, 2006. 

20. L. Giordano, G. Pacchioni, “Charge transfers at metal/oxide interfaces: a DFT study of formation of Kd+ and Aud- species on MgO/Ag(100) ultra-thin films from deposition of neutral atoms”, Phys. Chem. Chem. Phys., 8, 3335-3341, 2006. 

21. L. Giordano, F. Cinquini, G. Pacchioni, “Tuning surface metal work function by deposition of ultra-thin oxide films”, Phys. Rev. B, 73, 045414, 2006. 

22. J. A. Venables, L. Giordano, J. H. Harding; “Nucleation and growth on defect sites: experiment-theory comparison for Pd/MgO(001)” J. Phys. Cond. Matter, 18, 411, 2006. 

23. F. Pietrucci, M. Bernasconi, C. Di Valentin, F. Mauri, C. J. Pickard, “EPR g-tensor of paramagnetic centers in -stabilized zirconia from first-principle calculations.”Phys. Rev. B, 73, 134112, 2006. 

24. O. Dulub, C. Di Valentin, A. Selloni, U. Diebold, “Structure, defects, and impurities at the rutile TiO2(011)-(2x1) surface: a scanning tunneling microscopy study.” Surf. Sci., 600, 4407, 2006. 

25. G. Pacchioni, “Theory of metal clusters on the MgO surface: the role of point defects”, in: Nanocatalysis, U. Heiz and U. Landman (Eds.), Springer, Berlin, 2006, p. 193-244. 

2005

1. C. Di Valentin, G. Pacchioni, A. Selloni, "Theory of carbon doping of titanium dioxide", Chem. Mater.,  17, 6656-6665, 2005.

2. M. Chiesa, E. Giamello, C. Di Valentin, G. Pacchioni, Z. Sojka, S. Van Doorsiaer, “The nature of the chemical bond between metal atoms and oxide surfaces: new evidences from spin density studies of K atoms on alkaline earth oxides”, J. Am. Chem. Soc., 127, 16935-16944, 2005. 

3. A. Del Vitto, G. Pacchioni, K. H. Lim. N. Rösch, J.-M. Antonietti, M. Michalski, U. Heiz, H. Jones, “Gold atoms and dimers on amorphous SiO2: calculation of optical properties and Cavity Ring Down Spectroscopy”, J. Phys. Chem. B, 109, 19876-19884, 2005. 

4. C. Di Valentin, E. Finazzi , G. Pacchioni, “Reactivity of low-coordinated MgO anions towards CO: a DFT study of (CnOn+1)2- polymeric species”, Surf. Sci. , 591, 70-89, 2005. 

5. A. S. Wörz, U. Heiz, F. Cinquini, G. Pacchioni, “Charging of Au atoms on TiO2 thin films from CO vibrational spectroscopy and DFT calculations”, J. Phys. Chem. B, 109, 18418-18426, 2005. 

6. L. Giordano, M. Baistrocchi, G. Pacchioni, “Bonding of Pd, Ag, and Au atoms on MgO(100) surfaces and MgO/Mo(100) ultra-thin films. A comparative DFT study”, Phys. Rev. B, 72, 115403, 2005. 

7. T. Bredow, G. Pacchioni, “NO adsorption on the stoichiometric and reduced SnO2 (110) surface”, Theor. Chem. Acc., 114, 52-59, 2005.

8. L. Giordano, D. Ricci, G. Pacchioni, P. Ugliengo, “Structure and vibrational spectra of crystalline SiO2 ultra-thin films on Mo(112)”, Surf. Sci., 584, 225-236, 2005.

9. C. Di Valentin, G. Pacchioni, A. Selloni, S. Livraghi, E. Giamello, “Characterization of paramagnetic species in N-doped TiO2 powders by EPR spectroscopy and DFT calculations”, J. Phys. Chem. B, 109, 11414-11419, 2005.

10. G. Pacchioni, L. Giordano, M. Baistrocchi, “Charging of metal atoms on ultra-thin MgO/Mo(100) films”, Phys. Rev. Lett., 94, 226104, 2005. 

11. J.-M. Antonietti, M. Michalski, U. Heiz, H. Jones, K. H. Lim. N. Rösch, A. Del Vitto, G. Pacchioni, “Optical spectrum of gold atoms deposited on SiO2 from Cavity Ringdown Spectroscopy”, Phys. Rev. Lett., 94, 213402, 2005. 

12. A. Del Vitto, G. Pacchioni, F. Delbecq, P. Sautet, “Au atoms and dimers on the MgO(100) surface: a DFT study”, J.  Phys. Chem. B, 109, 8040-8048, 2005. 

13. M. Chiesa, M. C. Paganini, G. Spoto, E. Giamello, C. Di Valentin, A. Del Vitto, G. Pacchioni, “Single electrons trapped at the surface of polycrystalline MgO: assignement of main trapping sites”, J. Phys. Chem. B, 109, 7314-7322, 2005. 

14. A. Del Vitto, L. Giordano, G. Pacchioni, U. Heiz, "Cluster and periodic DFT calculations of MgO/Pd(CO) and MgO/Pd(CO)(2) surface complexes", J. Phys. Chem. B, 109, 3416-3422, 2005. 

15. L. Giordano, C. Di Valentin, G. Pacchioni, J. Goniakowski, “Formation of Pd dimers at regular and defect sites of the MgO(100) surface: cluster model calculations”, Chem. Phys., 309, 41-47, 2005. 

16. M. Chiesa, E. Giamello, C. Di Valentin, G. Pacchioni, “The 17O hyperfine structure of trapped holes photo generated at the surface of polycrystalline MgO”, Chem. Phys. Lett., 403, 124-128, 2005. 

17. C. Di Valentin, A. Scagnelli, G. Pacchioni, “Theory of nanoscale atomic lithography. An ab initio study of the interaction of cold Cs atoms with orgathiols self-assembled monolayers on Au(111)”, J. Phys. Chem. B, 109, 1815-1821, 2005.

18. A. Del Vitto, L. Giordano, G. Pacchioni, N. Rösch, “CO adsorption on Ni4 and Ni8 clusters deposited on regular and defect sites of the MgO(001) surface”, Surf. Sci., 575, 103-114, 2005. 

19. L. Giordano, G. Pacchioni, “Pd nanoclusters at the MgO(100) surface”, Surf. Sci., 575, 197-209, 2005. 

20. K. Judai, A. Wörz, S. Abbet, U. Heiz, A. Del Vitto, L. Giordano, G. Pacchioni, “Acetylene trimerization on Ag, Pd, and Rh atoms deposited on MgO thin films”, Phys. Chem. Chem. Phys., 7, 955-962, 2005.