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1

A quantum-chemical study of CO adsorption on small Cu particles supported on reduced SiO2

Ricardo M. Ferullo, Norberto J. Castellani

Journal:

Journal of Molecular Catalysis A: Chemical

Year:

2005

Language:

english

File:

PDF, 252 KB

english, 2005

2

Isocyanate (NCO) evidence in the CO+NO reaction over palladium

Garda, Graciela R., Castellani, Norberto J.

Journal:

Applied Catalysis A: General

Year:

2015

Language:

english

File:

PDF, 661 KB

english, 2015

3

Hydrogen chemisorption on Pt/Ni (111) systems

Peter Mikušík, Sš teěpán Pick, Norberto J. Castellani, Pierre Légaré, Claude Demangeat

Journal:

International Journal of Quantum Chemistry

Year:

1996

Language:

english

File:

PDF, 665 KB

english, 1996

4

On the calculation of XPS and aes relaxation energies in density functional theory

Walter Lambrecht, Norberto J. Castellani, Dominique B. Leroy

Journal:

Journal of Electron Spectroscopy and Related Phenomena

Year:

1985

Language:

english

File:

PDF, 556 KB

english, 1985

5

Theoretical modeling of photocatalytic active species on illuminated TiO2

Patricia G. Belelli, Ricardo M. Ferullo, María M. Branda, Norberto J. Castellani

Journal:

Applied Surface Science

Year:

2007

Language:

english

File:

PDF, 274 KB

english, 2007

6

Structural and magnetic properties of Ni/Pt multilayers

Matías A. Quiroga, Gabriela F. Cabeza, Norberto J. Castellani

Journal:

Applied Surface Science

Year:

2007

Language:

english

File:

PDF, 486 KB

english, 2007

7

Methanol decomposition on the β-Ga2O3 (1 0 0) surface: A DFT approach

María M. Branda, Graciela R. Garda, Horacio A. Rodriguez, Norberto J. Castellani

Journal:

Applied Surface Science

Year:

2007

Language:

english

File:

PDF, 341 KB

english, 2007

8

NCO formation from CO and NH species over Rh2: A density functional theory study

Ricardo M. Ferullo, Norberto J. Castellani

Journal:

Journal of Molecular Catalysis A: Chemical

Year:

2004

Language:

english

File:

PDF, 110 KB

english, 2004

9

NCO adsorption over SiO2 and Cu/SiO2 cluster models from density functional theory

Ricardo M. Ferullo, Norberto J. Castellani

Journal:

Journal of Molecular Catalysis A: Chemical

Year:

2004

Language:

english

File:

PDF, 261 KB

english, 2004

10

Atomic and electronic structure dependence of surface chemical reactivity: The case of CO adsorption on a Pt/Co surface

Pierre Légaré, Gabriela F Cabeza, Norberto J Castellani

Journal:

Catalysis Today

Year:

2004

Language:

english

File:

PDF, 243 KB

english, 2004

11

The effect of interstitial hydrogen on the electronic structure of Fe–Pd alloys

Estela A. Gonzalez, Paula V. Jasen, Norberto J. Castellani, Alfredo Juan

Journal:

Journal of Physics and Chemistry of Solids

Year:

2004

Language:

english

File:

PDF, 305 KB

english, 2004

12

Adhesion and bonding of Pt/Ni and Pt/Co overlayers: Density functional calculations

Gabriela F. Cabeza, Norberto J. Castellani, Pierre Légaré

Journal:

Journal of Physics and Chemistry of Solids

Year:

2006

Language:

english

File:

PDF, 371 KB

english, 2006

13

The adsorption of 1,3-butadiene on Pd/Ni multilayers: The interplay between spin polarization and chemisorption strength

Guillermina Gómez, Patricia G. Belelli, Gabriela F. Cabeza, Norberto J. Castellani

Journal:

Journal of Solid State Chemistry

Year:

2010

Language:

english

File:

PDF, 693 KB

english, 2010

14

Unusual coordination in a silver thionate complex. Synthesis, structural characterization and theoretical calculations of dinuclear and polynuclear silver(I) thiosaccharinates with pyridine and 1,10-phenanthroline

Mariana Dennehy, Ricardo M. Ferullo, Oscar V. Quinzani, Sandra D. Mandolesi, Norberto Castellani, Michael Jennings

Journal:

Year:

2008

Language:

english

File:

PDF, 595 KB

english, 2008

15

The adsorption of hydrogen on face centered tetragonal FePd surfaces

Estela A. Gonzalez, Paula V. Jasen, Norberto J. Castellani, Alfredo Juan

Journal:

Solid State Communications

Year:

2004

Language:

english

File:

PDF, 189 KB

english, 2004

16

Chemisorption of NCO on Cu(1 0 0): A density functional theory study

Graciela R. Garda, Ricardo M. Ferullo, Norberto J. Castellani

Journal:

Surface Science

Year:

2005

Language:

english

File:

PDF, 289 KB

english, 2005

17

Adsorption of NO on Au atoms and dimers supported on MgO(1 0 0): DFT studies

Silvia A. Fuente, Patricia G. Belelli, Ricardo M. Ferullo, Norberto J. Castellani

Journal:

Surface Science

Year:

2008

Language:

english

File:

PDF, 1.42 MB

english, 2008

18

Chemisorption of isocyanate (NCO) on the Pd(1 0 0) surface at different coverages

Patricia G. Belelli, María M. Branda, Graciela R. Garda, Ricardo M. Ferullo, Norberto J. Castellani

Journal:

Surface Science

Year:

2010

Language:

english

File:

PDF, 671 KB

english, 2010

19

Unsaturated hydrocarbons adsorbed on low coordinated Pd surface: A periodic DFT study

Patricia G. Belelli, Ricardo M. Ferullo, Norberto J. Castellani

Journal:

Surface Science

Year:

2010

Language:

english

File:

PDF, 1.89 MB

english, 2010

20

Interaction of NO with Au nanoparticles supported on (100) terraces and topological defects of MgO

Silvia A. Fuente, Ricardo M. Ferullo, Nicolás F. Domancich, Norberto J. Castellani

Journal:

Surface Science

Year:

2011

Language:

english

File:

PDF, 959 KB

english, 2011

21

Theoretical study of N2O2 interaction with BaO(1 0 0) surface

Ricardo M. Ferullo, Silvia A. Fuente, María M. Branda, Norberto J. Castellani

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2007

Language:

english

File:

PDF, 715 KB

english, 2007

22

The Co-adsorption of tetramethylpiperidine and TiCl4 on β-MgCl2. A theoretical study of a Ziegler-Natta pre-catalyst

María L. Ferreira, Norberto J. Castellani, Daniel E. Damiani, Alfredo Juan

Journal:

Journal of Molecular Catalysis A: Chemical

Year:

1997

Language:

english

File:

PDF, 1.07 MB

english, 1997

23

A theoretical study of dehydrogenation of cyclopentene on Pt(111)

Graciela Brizuela, Norberto Castellani

Journal:

Journal of Molecular Catalysis A: Chemical

Year:

1999

Language:

english

File:

PDF, 308 KB

english, 1999

24

Theoretical study of CO adsorption on the NiCu(110) system

Norberto J. Castellani

Journal:

International Journal of Quantum Chemistry

Year:

1992

Language:

english

File:

PDF, 618 KB

english, 1992

25

Relation between the intensity of Auger lines and the cross-relaxation energy in oxygen KLL lines of oxides

Graciela Brizuela, Norberto Castellani, Mirta Puentes

Journal:

Surface and Interface Analysis

Year:

1992

Language:

english

File:

PDF, 187 KB

english, 1992

26

Core-electron relaxation energy in small metallic particles

Norberto J. Castellani, Dominique B. Leroy, Walter Lambrecht

Journal:

Chemical Physics

Year:

1985

Language:

english

File:

PDF, 1.04 MB

english, 1985

27

Formation of Ag2, Au2 and AgAu particles on MgO(1 0 0): DFT study on the role of support-induced charge transfer in metal–metal interactions

Silvia A. Fuente, Patricia G. Belelli, María M. Branda, Ricardo M. Ferullo, Norberto J. Castellani

Journal:

Applied Surface Science

Year:

2009

Language:

english

File:

PDF, 650 KB

english, 2009

28

On the performance of van der Waals corrected-density functional theory in describing the atomic hydrogen physisorption on graphite

Ricardo M. Ferullo, Nicolás F. Domancich, Norberto J. Castellani

Journal:

Chemical Physics Letters

Year:

2010

Language:

english

File:

PDF, 299 KB

english, 2010

29

Ethanol adsorption on MgO surface with and without defects from a theoretical point of view

María M. Branda, Angel Horacio Rodríguez, Patricia G. Belelli, Norberto J. Castellani

Journal:

Surface Science

Year:

2009

Language:

english

File:

PDF, 284 KB

english, 2009

30

CO interaction with Au atoms adsorbed on terrace, edge and corner sites of the MgO(1 0 0) surface. Electronic structure and vibrational analysis from DFT

Ricardo M. Ferullo, Silvia A. Fuente, Patricia G. Belelli, Norberto J. Castellani

Journal:

Surface Science

Year:

2009

Language:

english

File:

PDF, 725 KB

english, 2009

31

Formation of nitric oxide dimers on MgO-supported gold particles

Silvia A. Fuente, Leandro F. Fortunato, Nicolás Domancich, Norberto J. Castellani, Ricardo M. Ferullo

Journal:

Surface Science

Year:

2012

Language:

english

File:

PDF, 772 KB

english, 2012

32

DFT study of NH3 dissociation on Si(1 1 1)-7 × 7. The role of intermolecular interactions

Ricardo M. Ferullo, Silvia A. Fuente, Patricia G. Belelli, Norberto J. Castellani

Journal:

Surface Science

Year:

2007

Language:

english

File:

PDF, 603 KB

english, 2007

33

LDA + U and GGA + U studies of Al-rich and bulk goethite (α-FeOOH)

Silvia A. Fuente, Patricia G. Belelli, Norberto J. Castellani, Marcelo Avena

Journal:

Materials Chemistry and Physics

Year:

2013

Language:

english

File:

PDF, 682 KB

english, 2013

34

Density Functional Theory Study of the Adsorption of Au Atom on Cerium Oxide: Effect of Low-Coordinated Surface Sites

Castellani, Norberto J., Branda, María M., Neyman, Konstantin M., Illas, Francesc

Journal:

The Journal of Physical Chemistry C

Year:

2009

Language:

english

File:

PDF, 433 KB

english, 2009

35

Theoretical study of hydrogen adsorption on FePd face-centered cubic alloy surfaces

Jasen, Paula V., Gonzalez, Estela A., Castellani, Norberto J., Juan, Alfredo

Journal:

Physical Review B

Year:

2005

Language:

english

File:

PDF, 209 KB

english, 2005

36

On the difficulties of present theoretical models to predict the oxidation state of atomic Au adsorbed on regular sites of CeO[sub 2](111)

Branda, María Marta, Castellani, Norberto J., Grau-Crespo, Ricardo, de Leeuw, Nora H., Hernandez, Norge C., Sanz, Javier F., Neyman, Konstantin M., Illas, Francesc

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 596 KB

english, 2009

37

Phosphate adsorption on goethite and Al-rich goethite

Belelli, Patricia G., Fuente, Silvia A., Castellani, Norberto J.

Journal:

Computational Materials Science

Year:

2014

Language:

english

File:

PDF, 1.57 MB

english, 2014

38

High reactivity of nitric oxide with peroxo groups on BaO particles. DFT calculations

Zubieta, Carolina, Castellani, Norberto J., Ferullo, Ricardo M.

Journal:

Computational and Theoretical Chemistry

Year:

2013

Language:

english

File:

PDF, 800 KB

english, 2013

39

Evaluating Pd–Ni layered catalysts for selective hydrogenation of 1,3-butadiene: A theoretical perspective

Gómez, Guillermina, Belelli, Patricia G., Cabeza, Gabriela F., Castellani, Norberto J.

Journal:

Journal of Molecular Catalysis A: Chemical

Year:

2014

Language:

english

File:

PDF, 1.82 MB

english, 2014

40

Methanol Adsorption on the β-Ga 2 O 3 Surface with Oxygen Vacancies: Theoretical and Experimental Approach

Branda, María M., Collins, Sebastián E., Castellani, Norberto J., Baltanás, Miguel A., Bonivardi, Adrian L.

Journal:

Journal of Physical Chemistry B

Year:

2006

Language:

english

File:

PDF, 273 KB

english, 2006

41

Adsorption of 2-propanol on MgO surface: A combined experimental and theoretical study

Fuente, Silvia A., Ferretti, Cristián A., Domancich, Nicolás F., Díez, Verónica K., Apesteguía, Carlos R., Di Cosimo, J. Isabel, Ferullo, Ricardo M., Castellani, Norberto J.

Journal:

Applied Surface Science

Year:

2015

Language:

english

File:

PDF, 1.98 MB

english, 2015

42

A THEORETICAL STUDY OF UNSATURATED OLEFIN HYDROGENATION AND ISOMERIZATION ON Pd(111)

BELELLI, PATRICIA G., CASTELLANI, NORBERTO J.

Journal:

Surface Review and Letters

Year:

2008

Language:

english

File:

PDF, 826 KB

english, 2008

43

ADSORPTION AND ABSORPTION OF H ON Ni(111): A THEORETICAL STUDY BASED ON MOLECULAR ORBITALS

ZAPATA, SILVINA, CASTELLANI, NORBERTO J.

Journal:

Surface Review and Letters

Year:

2001

Language:

english

File:

PDF, 326 KB

english, 2001

44

NO ADSORPTION ON Pd(111): THE FORMATION OF THE ISOCYANATE GROUP

GARDA, GRACIELA R., FERULLO, RICARDO M., CASTELLANI, NORBERTO J.

Journal:

Surface Review and Letters

Year:

2001

Language:

english

File:

PDF, 271 KB

english, 2001

45

DFT study on the interaction between atomic aluminum and graphene

Domancich, Nicolás F., Ferullo, Ricardo M., Castellani, Norberto J.

Journal:

Journal of Theoretical and Computational Chemistry

Year:

2014

Language:

english

File:

PDF, 1.94 MB

english, 2014

46

Interaction of aluminum dimer with defective graphene

Domancich, Nicolás F., Ferullo, Ricardo M., Castellani, Norberto J.

Journal:

Computational and Theoretical Chemistry

Year:

2015

Language:

english

File:

PDF, 1.32 MB

english, 2015

47

Quantum chemical study on surface complex structures of phosphate on gibbsite

Luengo, Carina V., Castellani, Norberto J., Ferullo, Ricardo M.

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2015

Language:

english

File:

PDF, 1.28 MB

english, 2015

48

A theoretical view of 1,3-butadiene selective hydrogenation toward cis-2-butene on PdNi layered catalyst

Gómez, Guillermina, Belelli, Patricia G., Cabeza, Gabriela F., Castellani, Norberto J.

Journal:

Applied Surface Science

Year:

2015

Language:

english

File:

PDF, 1.86 MB

english, 2015

49

Interaction of atomic hydrogen with anthracene and polyacene from density functional theory

Ferullo, Ricardo M., Castellani, Norberto J., Belelli, Patricia G.

Journal:

Chemical Physics Letters

Year:

2016

Language:

english

File:

PDF, 1.16 MB

english, 2016

50

Theoretical study of Sn adsorbed on the Au(111) surface

Meier, Lorena A., Castellani, Norberto J.

Journal:

Computational Materials Science

Year:

2017

Language:

english

File:

PDF, 2.56 MB

english, 2017