OSCAR HURTADO AULAR; RICARDO M. FERULLO; PATRICIA G. BELELLI

CO2 activation and dissociation on the Fe2O3/Cu(111) inverse catalyst: A dispersion-corrected DFT study

COMPUTACIONAL MATERIALS SCIENCE; Lugar: Amsterdam; Año: 2024 vol. 233

BELELLI, PATRICIA G.; ROSSI-FERNÁNDEZ, ANA C.; FERULLO, RICARDO M.

CO2 dissociation and hydrogenation on pure and Ni-doped Fe(1 1 1). A DFT theoretical approach

APPLIED SURFACE SCIENCE; Año: 2023 vol. 617

BELELLI, PATRICIA G.; FUENTE, SILVIA A.; FERULLO, RICARDO M.

Theoretical Study on the Selective 1,2-Reduction of α,β-Unsaturated Ketones by Hydrogen Transfer Reaction on MgO(100)

Chemphyschem; Año: 2022

ROSSI-FERNÁNDEZ, ANA C.; VILLEGAS-ESCOBAR, NERY; GUZMÁN-ANGEL, DANIELA; GUTIÉRREZ-OLIVA, SOLEDAD; FERULLO, RICARDO M.; CASTELLANI, NORBERTO J.; TORO-LABBÉ, ALEJANDRO

Theoretical study of glycine amino acid adsorption on graphene oxide

JOURNAL OF MOLECULAR MODELING - (Print); Año: 2020 vol. 26 p. 1 - 10

ZUBIETA, CAROLINA; LUIS G. AQUINO LINAREZ; FUENTE, SILVIA A.; BELELLI, PATRICIA G.; FERULLO, RICARDO M.

Growth and structure of Cu, Ag and Au clusters on alpha-Fe2O3(0001): A comparative density functional study

COMPUTATIONAL MATERIALS SCIENCE; Lugar: Amsterdam; Año: 2020 vol. 173

FUENTE, SILVIA A.; ZUBIETA, CAROLINA; FERULLO, RICARDO M.; BELELLI, PATRICIA G.

Theoretical Study of the Water Gas Shift Reaction on a Au/Hematite Model Catalyst

TOPICS IN CATALYSIS; Año: 2019 p. 908 - 917

FERULLO, RICARDO M.; ZUBIETA, CAROLINA E.; BELELLI, PATRICIA G.

Hydrogenated polycyclic aromatic hydrocarbons (H n PAHs) as catalysts for hydrogenation reactions in the interstellar medium: a quantum chemical model

PHYSICAL CHEMISTRY CHEMICAL PHYSICS; Año: 2019 vol. 21 p. 12012 - 12020

FERNANDEZ, ANA C. ROSSI; DOMANCICH, NICOLAS F.; FERULLO, RICARDO M.; CASTELLANI, NORBERTO J.

Aluminum Adsorption on Graphene: Theoretical Study of Dispersion Effects

JOURNAL OF THEORETICAL AND COMPUTATIONAL CHEMISTRY; Año: 2019

FUENTE, SILVIA A.; FORTUNATO, LEANDRO F.; ZUBIETA, CAROLINA; FERULLO, RICARDO M.; BELELLI, PATRICIA G.

Water dissociation at the Au/alpha-Fe2O3(0001) interface

Molecular Catalysis; Lugar: Amsterdam; Año: 2018 vol. 446 p. 10 - 22

RICARDO M. FERULLO; NORBERTO J. CASTELLANI; PATRICIA G. BELELLI

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

CHEMICAL PHYSICS LETTERS; Lugar: Amsterdam; Año: 2016 vol. 648 p. 25 - 30

JOSÉ J. ARROYO GÓMEZ; CAROLINA ZUBIETA; RICARDO M. FERULLO; SILVANA G. GARCÍA

Electrochemical formation and characterization of Au nanostructures on a highly ordered pyrolytic graphite surface

APPLIED SURFACE SCIENCE; Lugar: Amsterdam; Año: 2016 vol. 363 p. 356 - 362

LEANDRO F. FORTUNATO; CAROLINA ZUBIETA; SILVIA A. FUENTE; PATRICIA G. BELELLI; RICARDO M. FERULLO

Density functional studies of small Au clusters adsorbed on alpha-FeOOH: structural and electronic properties

APPLIED SURFACE SCIENCE; Lugar: Amsterdam; Año: 2016 vol. 387 p. 894 - 901

CARINA V.LUENGO; NORBERTO J. CASTELLANI; RICARDO M. FERULLO

Quantum chemical study on surface complex structures of phosphate on gibbsite

SPECTROCHIMICA ACTA A: MOLECULAR AND BIOMOLECULAR SPECTROSCOPY; Lugar: Amsterdam; Año: 2015 vol. 147 p. 193 - 199

NICOLAS DOMANCICH; RICARDO M. FERULLO; NORBERTO J. CASTELLANI

Interaction of aluminum dimer with defective graphene

Computational and Theoretical Chemistry; Lugar: Amsterdam; Año: 2015 vol. 1059 p. 27 - 34

SILVIA A. FUENTE; CRISTIÁN FERRETTI; NICOLAS DOMANCICH; VERÓNICA K. DÍEZ; CARLOS APESTEGUÍA; ISABEL DI COSIMO; RICARDO M. FERULLO; NORBERTO J. CASTELLANI

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

APPLIED SURFACE SCIENCE; Lugar: Amsterdam; Año: 2015 vol. 327 p. 268 - 276

PATRICIA G. BELELLI; CRISTIÁN FERRETTI; CARLOS APESTEGUÍA; RICARDO M. FERULLO; ISABEL DI COSIMO

Glycerolysis of methyl oleate on MgO: experimental and theoretical study of the reaction selectivity

JOURNAL OF CATALYSIS; Lugar: Amsterdam; Año: 2015 vol. 323 p. 132 - 144

NICOLAS DOMANCICH; RICARDO M. FERULLO; NORBERTO J. CASTELLANI

DFT study on the interaction between atomic aluminum and graphene

JOURNAL OF THEORETICAL AND COMPUTATIONAL CHEMISTRY; Año: 2014 vol. 13 p. 1450055 - 1450073

MARIANA DENNEHY; RICARDO M. FERULLO; E. FREIRE; R. BAGGIO

An ethanol-solvated centrosymmetric dimer of bismuth(III) and thiosaccharinate resulting from `semicoordination` contact

Acta Crystalographica Section C; Lugar: Hoboken, NJ; Año: 2014 vol. 70 p. 627 - 631

CAROLINA ZUBIETA; LEANDRO F. FORTUNATO; PATRICIA G. BELELLI; RICARDO M. FERULLO

Theoretical study of SO2 adsorption on goethite (110) surface

APPLIED SURFACE SCIENCE; Lugar: Amsterdam; Año: 2014 vol. 314 p. 558 - 563

RICARDO M. FERULLO; ALEJANDRO GRANADOS; ANABEL LANTERNA; JORGE A. GÜIDA; OSCAR E. PIRO; EDUARDO E. CASTELLANO; MARIANA DENNEHY

Thiosaccharine disulfide: Synthesis, crystal structure, spectroscopic characterization and theoretical study

JOURNAL OF MOLECULAR STRUCTURE; Lugar: Amsterdam; Año: 2013 vol. 1032 p. 48 - 55

CAROLINA ZUBITA; NORBERTO J. CASTELLANI; RICARDO M. FERULLO

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

Computational and Theoretical Chemistry; Lugar: Amsterdam; Año: 2013 vol. 1009 p. 1 - 7

RICARDO M. FERULLO; MARIA MARTA BRANDA; FRANCESC ILLAS

Structure and stability of acrolein and allyl alcohol networks on Ag(111) from density functional theory based calculations with dispersion corrections

SURFACE SCIENCE; Lugar: Amsterdam; Año: 2013 vol. 617 p. 175 - 182

CRISTIÁN FERRETTI; SILVIA A. FUENTE; RICARDO M. FERULLO; NORBERTO J. CASTELLANI; CARLOS APESTEGUÍA; ISABEL DI COSIMO

Monoglyceride synthesis by glycerolysis of methyl oleate on MgO: catalytic and theoretical investigation of the active site

APPLIED CATALYSIS A-GENERAL; Lugar: Amsterdam; Año: 2012 vol. 413 p. 322 - 331

SILVIA A. FUENTE; LEANDRO F. FORTUNATO; NICOLAS DOMANCICH; NORBERTO J. CASTELLANI; RICARDO M. FERULLO

Formation of nitric oxide dimers on MgO-supported gold particles

SURFACE SCIENCE; Lugar: Amsterdam; Año: 2012 vol. 606 p. 1948 - 1953

PATRICIA G. BELELLI; GRACIELA R. GARDA; RICARDO M. FERULLO

DFT study of isocyanate chemisorption on Cu(100) Correlation between substrate–adsorbate charge transfer and intermolecular interactions

SURFACE SCIENCE; Lugar: Amsterdam; Año: 2011 vol. 605 p. 1202 - 1208

MARIANA DENNEHY; OSCAR V. QUINZANI; RICARDO M. FERULLO; ALEJANDRO GRANADOS; ROBERT A. BARROW

Aurophilic interaction in gold(I) thiosaccharinates: Synthesis, characterization, crystal structures and DFT theoretical study

INORGANICA CHIMICA ACTA; Lugar: Amsterdam; Año: 2011 vol. 377 p. 77 - 83

SILVIA A. FUENTE; RICARDO M. FERULLO; NICOLAS DOMANCICH; NORBERTO J. CASTELLANI

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

SURFACE SCIENCE; Lugar: Amsterdam; Año: 2011 vol. 605 p. 81 - 88

MARIA M. BRANDA; RICARDO M. FERULLO; MAURO CAUSÁ; FRANCESC ILLAS

Relative stabilities of low index and stepped CeO2 surfaces from hybrid and GGA+U implementations of density functional theory

JOURNAL OF PHYSICAL CHEMISTRY C; Lugar: Washington; Año: 2011 vol. 115 p. 3716 - 3721

PATRICIA G. BELELLI; RICARDO M. FERULLO; NORBERTO J. CASTELLANI

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

SURFACE SCIENCE; Lugar: Amsterdam; Año: 2010 vol. 604 p. 386 - 395

RICARDO M. FERULLO; MARIA M. BRANDA; FRANCESC ILLAS

Coverage dependence of the structure of acrolein adsorbed on Ag(111)

JOURNAL OF PHYSICAL CHEMISTRY LETTERS; Lugar: Washington; Año: 2010 vol. 1 p. 2546 - 2549

RICARDO M. FERULLO; NICOLAS DOMANCICH; NORBERTO J. CASTELLANI

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

CHEMICAL PHYSICS LETTERS; Lugar: Amsterdam; Año: 2010 vol. 500 p. 283 - 286

PATRICIA G. BELELLI; MARIA M. BRANDA; GRACIELA R. GARDA; RICARDO M. FERULLO; NORBERTO J. CASTELLANI

Chemisorption of isocyanate (NCO) on the Pd(100) at different coverages

SURFACE SCIENCE; Lugar: Amsterdam; Año: 2010 vol. 604 p. 442 - 450

RICARDO M. FERULLO; SILVIA A. FUENTE; PATRICIA G. BELELLI; NORBERTO J. CASTELLANI

CO interaction with Au atoms adsorbed on terrace, edge and corner sites of the MgO(100) surface. Electronic structure and vibrational analysis from DFT

SURFACE SCIENCE; Lugar: Amsterdam; Año: 2009 vol. 603 p. 1262 - 1269

SILVIA A. FUENTE; PATRICIA G. BELELLI; MARIA M. BRANDA; RICARDO M. FERULLO; NORBERTO J. CASTELLANI

Formation of Ag2, Au2 and AgAu particles on MgO(100). DFT study on the role of support-induced charge transfer in metal-metal interaction

APPLIED SURFACE SCIENCE; Lugar: Amsterdam; Año: 2009 vol. 255 p. 7380 - 7384

SILVIA A. FUENTE; PATRICIA G. BELELLI; RICARDO M. FERULLO; NORBERTO J. CASTELLANI

Adsorption of NO on Au atoms and dimers supported on MgO(100): DFT studies

SURFACE SCIENCE; Lugar: Amsterdam; Año: 2008 vol. 602 p. 1669 - 1676

MARIANA DENNEHY; RICARDO M. FERULLO; OSCAR V. QUINZANI; SANDRA D. MANDOLESI; NORBERTO J. CASTELLANI; MICHAEL JENNINGS

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

POLYHEDRON; Lugar: Amsterdam; Año: 2008 vol. 27 p. 2243 - 2250

RICARDO M. FERULLO; SILVIA A. FUENTE; PATRICIA G. BELELLI; NORBERTO J. CASTELLANI

DFT study of NH3 dissociation on Si(111)-7x7. The role of intermolecular interactions

SURFACE SCIENCE; Lugar: Amsterdam; Año: 2007 vol. 601 p. 1870 - 1875

RICARDO M. FERULLO; SILVIA A. FUENTE; MARÍA M. BRANDA; NORBERTO J. CASTELLANI

Theoretical study of N2O2 interaction with BaO(100) surface

JOURNAL OF MOLECULAR STRUCTURE THEOCHEM; Lugar: Amsterdam; Año: 2007 vol. 818 p. 57 - 64

PATRICIA G. BELELLI; RICARDO M. FERULLO; MARÍA M. BRANDA; NORBERTO J. CASTELLANI

Theoretical modeling of photocatalytic active species on illuminated TiO2

APPLIED SURFACE SCIENCE; Lugar: Amsterdam; Año: 2007 vol. 254 p. 32 - 35

RICARDO M. FERULLO; GRACIELA R. GARDA; PATRICIA G. BELELLI; MARÍA M. BRANDA; NORBERTO J. CASTELLANI

Deposition of small Cu, Ag and Au particles on reduced SiO2

JOURNAL OF MOLECULAR STRUCTURE THEOCHEM; Año: 2006 vol. 769 p. 217 - 223

CRISTIANA DI VALENTIN; RICARDO M. FERULLO; RICCARDO BINDA; GIANFRANCO PACCHIONI

Oxygen vacancies and peroxo groups on regular and low-coordinated sites of MgO, CaO, SrO and BaO surfaces

SURFACE SCIENCE; Año: 2006 vol. 600 p. 1147 - 1154

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

Chemisorption of NCO on Cu(100): a density functional theory study

SURFACE SCIENCE; Año: 2005 vol. 598 p. 57 - 67

RICARDO M. FERULLO; NORBERTO J. CASTELLANI

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

JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL; Año: 2005 vol. 234 p. 121 - 127

RICARDO M. FERULLO; NORBERTO J. CASTELLANI

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

JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL; Lugar: Amsterdam; Año: 2004 vol. 221 p. 155 - 162

RICARDO M. FERULLO; NORBERTO J. CASTELLANI

NCO formation from CO and NH species on Rh2. A density functional theory study

JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL; Lugar: Amsterdam; Año: 2004 vol. 212 p. 359 - 364

MARÍA M. BRANDA; PATRICIA G. BELELLI; RICARDO M. FERULLO; NORBERTO J. CASTELLANI

Proton abstraction ability of MgO. A DFT cluster model study of the role of surface geometry

CATALYSIS TODAY; Lugar: Amsterdam; Año: 2003 vol. 85 p. 153 - 165

MARÍA M. BRANDA; PATRICIA G. BELELLI; RICARDO M. FERULLO; NORBERTO J. CASTELLANI

Methanol adsorption on magnesium oxide surface with defects: a DFT study

SURFACE SCIENCE; Lugar: Amsterdam; Año: 2003 vol. 527 p. 89 - 99

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

NO dissociation on Pd(111). The formation of the isocyanate group

SURFACE REVIEW AND LETTERS; Año: 2001 vol. 8 p. 641 - 651

RICARDO M. FERULLO; MARÍA M. BRANDA; GRACIELA R. GARDA; NORBERTO J. CASTELLANI

Ab initio study of isocyanate surface complex over silica and alumina

JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL; Lugar: Amsterdam; Año: 2001 vol. 167 p. 115 - 119

LILIÁN MORO; RICARDO M. FERULLO; GRACIELA BRIZUELA; ALFREDO JUAN

The electronic structure and bonding of hydrogen near a fcc Fe stacking fault

JOURNAL OF PHYSICS - D (APPLIED PHYSICS); Año: 2000 vol. 33 p. 292 - 298

RICARDO M. FERULLO; NORBERTO J. CASTELLANI

CO dissociation on the Pd/W(110) surface. A molecular orbital approach

LANGMUIR; Año: 1999 vol. 15 p. 4502 - 4507

RICARDO M. FERULLO; RAYMONDE TOUROUDE; NORBERTO J. CASTELLANI

Adsorption of acetylene on a Pd-Pb bimetallic system. A theoretical study

SURFACE REVIEW AND LETTERS; Año: 1997 vol. 4 p. 621 - 628

BEATRIZ IRIGOYEN; RICARDO M. FERULLO; NORBERTO J. CASTELLANI; ALFREDO JUAN

A molecular orbital study of H interaction with an edge dislocation in Fe BCC

MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING; Año: 1997 vol. 5 p. 357 - 363

BEATRIZ IRIGOYEN; RICARDO M. FERULLO; NORBERTO J. CASTELLANI; ALFREDO JUAN

The interaction of hydrogen with an Fe vacancy: a molecular orbital simulation

JOURNAL OF PHYSICS - D (APPLIED PHYSICS); Año: 1996 vol. 29 p. 1306 - 1309

RICARDO M. FERULLO; NORBERTO J. CASTELLANI

A molecular orbital study of CO chemisorption on the Pd/W(110) system

LANGMUIR; Año: 1996 vol. 12 p. 70 - 77

BEATRIZ IRIGOYEN; RICARDO M. FERULLO; NORBERTO J. CASTELLANI; ALFREDO JUAN

The location of a hydrogen atom and hydrogen molecules in Fe-BCC. An ASED-MO approach

MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING; Año: 1995 vol. 3 p. 319 - 329

RICARDO M. FERULLO; NORBERTO J. CASTELLANI

A theoretical molecular orbital approach to the adsorption and absorption of atomic hydrogen on Ni(111)

JOURNAL OF ALLOYS AND COMPOUNDS; Lugar: Amsterdam; Año: 1993 vol. 191 p. 173 - 178