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1

Cerium-Doped Zirconium Dioxide, a Visible-Light-Sensitive Photoactive Material of Third Generation

Gionco, Chiara, Paganini, Maria C., Giamello, Elio, Burgess, Robertson, Di Valentin, Cristiana, Pacchioni, Gianfranco

Journal:

The Journal of Physical Chemistry Letters

Year:

2014

Language:

english

File:

PDF, 1.08 MB

english, 2014

2

Charge density topological study of bonding in lithium clusters

Carlo Gatti, Piercarlo Fantucci, Gianfranco Pacchioni

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1987

Language:

english

File:

PDF, 1.45 MB

english, 1987

3

Theoretical analysis of the O(1 s ) binding-energy shifts in alkaline-earth oxides: Chemical or electrostatic contributions

Pacchioni, Gianfranco, Bagus, Paul S.

Journal:

Physical Review B

Year:

1994

Language:

english

File:

PDF, 380 KB

english, 1994

4

Importance of Madelung potential in quantum chemical modeling of ionic surfaces

Pacchioni, Gianfranco, Ferrari, Anna Maria, M�rquez, Antonio M., Illas, Francesc

Journal:

Journal of Computational Chemistry

Year:

1997

Language:

english

File:

PDF, 236 KB

english, 1997

5

Pseudopotential MRD CI calculations of nickel-containing molecules. III. NiSiH3 and NiAlH3 as minimum models of metal-support systems

Helmut Haberlandt, Gianfranco Pacchioni

Journal:

Chemical Physics

Year:

1990

Language:

english

File:

PDF, 1.05 MB

english, 1990

6

NO adsorption on the stoichiometric and reduced SnO2(110) surface

Thomas Bredow, Gianfranco Pacchioni

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2005

Language:

english

File:

PDF, 205 KB

english, 2005

7

Bonding of Pd, Ag, and Au atoms on MgO(100) surfaces and MgO∕Mo(100) ultra-thin films: A comparative DFT study

Giordano, Livia, Baistrocchi, Matteo, Pacchioni, Gianfranco

Journal:

Physical Review B

Year:

2005

Language:

english

File:

PDF, 432 KB

english, 2005

8

Trends in non-metal doping of anatase TiO2: B, C, N and F

Di Valentin, Cristiana, Pacchioni, Gianfranco

Journal:

Catalysis Today

Year:

2013

Language:

english

File:

PDF, 800 KB

english, 2013

9

From Heterolytic to Homolytic H 2 Dissociation on Nanostructured MgO(001) Films As a Function of the Metal Support

Chen, Hsin-Yi Tiffany, Giordano, Livia, Pacchioni, Gianfranco

Journal:

The Journal of Physical Chemistry C

Year:

2013

Language:

english

File:

PDF, 2.45 MB

english, 2013

10

O2 adsorption and dissociation on neutral, positively and negatively charged Aun (n = 5–79) clusters

Roldán, Alberto, Ricart, Josep Manel, Illas, Francesc, Pacchioni, Gianfranco

Journal:

Physical Chemistry Chemical Physics

Year:

2010

Language:

english

File:

PDF, 1.07 MB

english, 2010

11

Single Electron Traps at the Surface of Polycrystalline MgO: Assignment of the Main Trapping Sites

Chiesa, Mario, Paganini, Maria Cristina, Spoto, Giuseppe, Giamello, Elio, Di Valentin, Cristiana, Del Vitto, Annalisa, Pacchioni, Gianfranco

Journal:

Journal of Physical Chemistry B

Year:

2005

Language:

english

File:

PDF, 252 KB

english, 2005

12

DFT Simulations of Titanium Oxide Films on Titanium Metal

Ohler, Bastian, Prada, Stefano, Pacchioni, Gianfranco, Langel, Walter

Journal:

The Journal of Physical Chemistry C

Year:

2013

Language:

english

File:

PDF, 4.47 MB

english, 2013

13

Adsorption of Au and Pd on Ruthenium-Supported Bilayer Silica

Büchner, Christin, Lichtenstein, Leonid, Stuckenholz, Stefanie, Heyde, Markus, Ringleb, Franziska, Sterrer, Martin, Kaden, William E., Giordano, Livia, Pacchioni, Gianfranco, Freund, Hans-Joachim

Journal:

The Journal of Physical Chemistry C

Year:

2014

Language:

english

File:

PDF, 5.88 MB

english, 2014

14

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

Illas, Francesc, Rubio, Jaime, Ricart, Josep Manel, Pacchioni, Gianfranco

Journal:

The Journal of Chemical Physics

Year:

1996

Language:

english

File:

PDF, 450 KB

english, 1996

15

Zero-bias conductance anomaly of a FeO-bound Au atom triggered by CO adsorption

Rienks, Emile D. L., Nilius, Niklas, Freund, Hans-Joachim, Giordano, Livia, Pacchioni, Gianfranco, Goniakowski, Jacek

Journal:

Physical Review B

Year:

2009

Language:

english

File:

PDF, 376 KB

english, 2009

16

Core-level binding-energy shifts due to ionic adsorbates

Bagus, Paul S., Pacchioni, Gianfranco

Journal:

Physical Review B

Year:

1993

Language:

english

File:

PDF, 636 KB

english, 1993

17

Measures of ionicity of alkaline-earth oxides from the analysis of ab initio cluster wave functions

Pacchioni, Gianfranco, Sousa, Carmen, Illas, Francesc, Parmigiani, Fulvio, Bagus, Paul S.

Journal:

Physical Review B

Year:

1993

Language:

english

File:

PDF, 423 KB

english, 1993

18

Surface-bulk core-level binding-energy shifts for Al(100)

Bagus, Paul S., Pacchioni, Gianfranco

Journal:

Physical Review B

Year:

1993

Language:

english

File:

PDF, 412 KB

english, 1993

19

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 TiO 2 and ZrO 2

Schlexer, Philomena, Ruiz Puigdollers, Antonio, Pacchioni, Gianfranco

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 5.70 MB

english, 2015

20

Fifty–Fifty Zr–Ti Solid Solution with a TiO 2 -Type Structure: Electronic Structure and Photochemical Properties of Zirconium Titanate ZrTiO 4

Polliotto, Valeria, Albanese, Elisa, Livraghi, Stefano, Indyka, Paulina, Sojka, Zbigniew, Pacchioni, Gianfranco, Giamello, Elio

Journal:

The Journal of Physical Chemistry C

Year:

2017

Language:

english

File:

PDF, 3.00 MB

english, 2017

21

Nature of sintering-resistant, single-atom Ru species dispersed on zirconia-based catalysts. A DFT and FTIR study of CO adsorption

Ho, Thang Viet, Tosoni, Sergio, Pacchioni, Gianfranco, Fang, Liu, Bruijnincx, Pieter

Journal:

Year:

2018

Language:

english

File:

PDF, 4.44 MB

english, 2018

22

CO oxidation on a Au/TiO 2 nanoparticle catalyst via the Au-assisted Mars - van-Krevelen mechanism

Schlexer, Philomena, Widmann, Daniel, Behm, R. Jürgen, Pacchioni, Gianfranco

Journal:

Year:

2018

Language:

english

File:

PDF, 1.58 MB

english, 2018

23

Oxide-supported gold clusters and nanoparticles in catalysis: a computational chemistry perspective

Tosoni, Sergio, Pacchioni, Gianfranco

Journal:

Year:

2018

Language:

english

File:

PDF, 3.96 MB

english, 2018

24

Structural, electronic and photochemical properties of cerium-doped zirconium titanate

Polliotto, Valeria, Albanese, Elisa, Livraghi, Stefano, Agnoli, Stefano, Pacchioni, Gianfranco, Giamello, Elio

Journal:

Catalysis Today

Year:

2018

Language:

english

File:

PDF, 964 KB

english, 2018

25

Theoretical treatment of semiconductor heterojunctions for photocatalysis: the WO3/BiVO4 interface

Di Liberto, Giovanni, Tosoni, Sergio, Pacchioni, Gianfranco

Journal:

Journal of Physics Condensed Matter

Year:

2019

Language:

english

File:

PDF, 1.40 MB

english, 2019

26

Interface Oxygen Induced Internal Structures of Ultrathin MgO Islands Grown on Ag(100)

Savio, Letizia, Smerieri, Marco, Vattuone, Luca, Tosoni, Sergio, Pacchioni, Gianfranco, Rocca, Mario

Journal:

The Journal of Physical Chemistry C

Year:

2020

File:

PDF, 8.46 MB

2020

27

Quantum Confinement in Group III-V Semiconductor 2D Nanostructures

Cipriano, Luis A., Di Liberto, Giovanni, Tosoni, Sergio, Pacchioni, Gianfranco

Journal:

Year:

2020

File:

PDF, 1.58 MB

2020

28

Size and shape dependence of the electrostatic potential in cluster models of the MgO(100) surface

Anna Maria Ferrari, Gianfranco Pacchioni

Journal:

International Journal of Quantum Chemistry

Year:

1996

Language:

english

File:

PDF, 846 KB

english, 1996

29

First Evidence of a Single-Ion Electron Trap at the Surface of an Ionic Oxide

Mario Chiesa, Maria Cristina Paganini, Elio Giamello, Cristiana Di Valentin, Gianfranco Pacchioni

Journal:

Angewandte Chemie

Year:

2003

Language:

english

File:

PDF, 118 KB

english, 2003

30

Wechselwirkung kleiner Au-Teilchen mit Farbzentren auf einkristallinen MgO(001)-Filmen

Martin Sterrer, Maxim Yulikov, Esther Fischbach, Markus Heyde, Hans-Peter Rust, Gianfranco Pacchioni, Thomas Risse, Hans-Joachim Freund

Journal:

Angewandte Chemie

Year:

2006

Language:

german

File:

PDF, 185 KB

german, 2006

31

Ungewöhnliches Schwingungsspektrum von CO auf Au1/MgO(001)/Mo(001): ein Effekt der Sonde

Martin Sterrer, Maxim Yulikov, Thomas Risse, Hans-Joachim Freund, Javier Carrasco, Francesc Illas, Cristiana Di Valentin, Livia Giordano, Gianfranco Pacchioni

Journal:

Angewandte Chemie

Year:

2006

Language:

german

File:

PDF, 172 KB

german, 2006

32

Palladium-Monomere, -Dimere und -Trimere auf der MgO(001)-Oberfläche: Betrachtung einzelner Cluster

Martin Sterrer, Thomas Risse, Livia Giordano, Markus Heyde, Niklas Nilius, Hans-Peter Rust, Gianfranco Pacchioni, Hans-Joachim Freund

Journal:

Angewandte Chemie

Year:

2007

Language:

german

File:

PDF, 528 KB

german, 2007

33

The Interplay between Structure and CO Oxidation Catalysis on Metal-Supported Ultrathin Oxide Films

Ying-Na Sun, Livia Giordano, Jacek Goniakowski, Mikolaj Lewandowski, Zhi-Hui Qin, Claudine Noguera, Shamil Shaikhutdinov, Gianfranco Pacchioni, Hans-Joachim Freund

Journal:

Angewandte Chemie

Year:

2010

Language:

english

File:

PDF, 492 KB

english, 2010

34

Aktivierung von molekularem Sauerstoff auf MgO: Bildung von O2.− auf dünnen, trägerfixierten MgO(001)-Filmen

Anastasia Gonchar, Prof. Dr. Thomas Risse, Prof. Dr. Hans-Joachim Freund, Dr. Livia Giordano, Dr. Cristiana Di Valentin, Prof. Dr. Gianfranco Pacchioni

Journal:

Angewandte Chemie

Year:

2011

Language:

german

File:

PDF, 522 KB

german, 2011

35

Einstellung der Gleichgewichtsform metallischer Nanopartikel durch Dotierung des Oxidträgers

Dr. Xiang Shao, Stefano Prada, Dr. Livia Giordano, Dr. Gianfranco Pacchioni, Dr. Niklas Nilius, Hans-Joachim Freund

Journal:

Angewandte Chemie

Year:

2011

Language:

german

File:

PDF, 642 KB

german, 2011

36

First Evidence of a Single-Ion Electron Trap at the Surface of an Ionic Oxide

Mario Chiesa, Maria Cristina Paganini, Elio Giamello, Cristiana Di Valentin, Gianfranco Pacchioni

Journal:

Angewandte Chemie International Edition

Year:

2003

Language:

english

File:

PDF, 119 KB

english, 2003

37

Interaction of Gold Clusters with Color Centers on MgO(001) Films

Martin Sterrer, Maxim Yulikov, Esther Fischbach, Markus Heyde, Hans-Peter Rust, Gianfranco Pacchioni, Thomas Risse, Hans-Joachim Freund

Journal:

Angewandte Chemie International Edition

Year:

2006

Language:

english

File:

PDF, 183 KB

english, 2006

38

When the Reporter Induces the Effect: Unusual IR spectra of CO on Au1/MgO(001)/Mo(001)

Martin Sterrer, Maxim Yulikov, Thomas Risse, Hans-Joachim Freund, Javier Carrasco, Francesc Illas, Cristiana Di Valentin, Livia Giordano, Gianfranco Pacchioni

Journal:

Angewandte Chemie International Edition

Year:

2006

Language:

english

File:

PDF, 170 KB

english, 2006

39

Palladium Monomers, Dimers, and Trimers on the MgO(001) Surface Viewed Individually

Martin Sterrer, Thomas Risse, Livia Giordano, Markus Heyde, Niklas Nilius, Hans-Peter Rust, Gianfranco Pacchioni, Hans-Joachim Freund

Journal:

Angewandte Chemie International Edition

Year:

2007

Language:

english

File:

PDF, 526 KB

english, 2007

40

The Interplay between Structure and CO Oxidation Catalysis on Metal-Supported Ultrathin Oxide Films

Ying-Na Sun, Livia Giordano, Jacek Goniakowski, Mikolaj Lewandowski, Zhi-Hui Qin, Claudine Noguera, Shamil Shaikhutdinov, Gianfranco Pacchioni, Hans-Joachim Freund

Journal:

Angewandte Chemie International Edition

Year:

2010

Language:

english

File:

PDF, 511 KB

english, 2010

41

Activation of Oxygen on MgO: O2.− Radical Ion Formation on Thin, Metal-Supported MgO(001) Films

Anastasia Gonchar, Prof. Dr. Thomas Risse, Prof. Dr. Hans-Joachim Freund, Dr. Livia Giordano, Dr. Cristiana Di Valentin, Prof. Dr. Gianfranco Pacchioni

Journal:

Angewandte Chemie International Edition

Year:

2011

Language:

english

File:

PDF, 511 KB

english, 2011

42

Tailoring the Shape of Metal Ad-Particles by Doping the Oxide Support

Dr. Xiang Shao, Stefano Prada, Dr. Livia Giordano, Dr. Gianfranco Pacchioni, Dr. Niklas Nilius, Prof. Hans-Joachim Freund

Journal:

Angewandte Chemie International Edition

Year:

2011

Language:

english

File:

PDF, 524 KB

english, 2011

43

Properties of Alkali Metal Atoms Deposited on a MgO Surface: A Systematic Experimental and Theoretical Study

Emanuele Finazzi, Cristiana Di Valentin, Gianfranco Pacchioni, Mario Chiesa, Elio Giamello, Hongjun Gao, Jichun Lian, Thomas Risse, Hans-Joachim Freund

Journal:

Chemistry - A European Journal

Year:

2008

Language:

english

File:

PDF, 338 KB

english, 2008

44

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

Francesco Napoli, Mario Chiesa, Elio Giamello, Gloria Preda, Cristiana Di Valentin, Gianfranco Pacchioni

Journal:

Chemistry - A European Journal

Year:

2010

Language:

english

File:

PDF, 675 KB

english, 2010

45

ChemInform Abstract: N-2 Radical Anion Reversibly Formed at the Surface of “Electron-Rich” Alkaline-Earth Oxides.

Elio Giamello, Maria Cristina Paganini, Mario Chiesa, Damien M. Murphy, Gianfranco Pacchioni, Raffaella Soave, Antal Rockenbauer

Journal:

Year:

2000

File:

PDF, 31 KB

2000

46

ChemInform Abstract: Ab initio Theory of Point Defects in Oxide Materials: Structure, Properties, Chemical Reactivity

Gianfranco Pacchioni

Journal:

Year:

2000

File:

PDF, 26 KB

2000

47

ChemInform Abstract: Simulations of UV Induced Processes in Silica Glasses.

Gianfranco Pacchioni

Journal:

Year:

2002

File:

PDF, 23 KB

2002

48

Alkali Metal Doping of MgO: Mechanisms of Formation of Paramagnetic Surface Centers

Silvia Brazzelli, Cristiana Di Valentin, Gianfranco Pacchioni, Elio Giamello, Mario Chisa

Journal:

Year:

2003

File:

PDF, 52 KB

2003

49

ChemInform Abstract: Activation of Oxygen on MgO: O2·- Radical Ion Formation on Thin, Metal-Supported MgO(001) Films.

Anastasia Gonchar, Thomas Risse, Hans-Joachim Freund, Livia Giordano, Cristiana Di Valentin, Gianfranco Pacchioni

Journal:

Year:

2011

File:

PDF, 19 KB

2011

50

Oxygen Vacancy: The Invisible Agent on Oxide Surfaces

Gianfranco Pacchioni

Journal:

Year:

2003

Language:

english

File:

PDF, 272 KB

english, 2003