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 GABRIELA; FUENTE, SILVIA A.; FERULLO, RICARDO M.

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

Chemphyschem; Lugar: Weinheim; Año: 2022

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

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

COMPUTACIONAL MATERIALS SCIENCE; Año: 2020 vol. 173 p. 109392 - 109401

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

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

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

PASCUCCI, B.M.; OTERO, G.S.; BELELLI, P.G.; BRANDA, M.M.

Understanding the effects of metal particle size on the NO2 reduction from a DFT study

APPLIED SURFACE SCIENCE; Año: 2019 vol. 489 p. 1019 - 1029

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

VISO, JUAN FRANCISCO; BELELLI, PATRICIA; MACHADO, MATÍAS; GONZÁLEZ, HUMBERTO; PANTANO, SERGIO; AMUNDARAIN, MARÍA JULIA; ZAMARREÑO, FERNANDO; BRANDA, MARIA MARTA; GUÉRIN, DIEGO M. A.; COSTABEL, MARCELO D.

Multiscale modelization in a small virus: Mechanism of proton channeling and its role in triggering capsid disassembly

PLOS Computational Biology; Lugar: California; Año: 2018 vol. 14 p. 1 - 22

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; Año: 2018 vol. 446 p. 10 - 22

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

Density functional studies of small Au clusters adsorbed on α-FeOOH: Structural and electronic properties

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

FERULLO, RICARDO MARIO; NORBERTO JORGE, CASTELLANI; BELELLI, PATRICIA GABRIELA

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

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

OTERO, G.S.; PASCUCCI, B.; BRANDA, M.M.; MIOTTO, R.; BELELLI, P.G.

Evaluating the size of Fe nanoparticles for ammonia adsorption and dehydrogenation

COMPUTACIONAL MATERIALS SCIENCE; Lugar: Amsterdam; Año: 2016 vol. 124 p. 220 - 227

GÓMEZ, GUILLERMINA; BELELLI, PATRICIA GABRIELA; CABEZA, GABRIELA FERNANDA; CASTELLANI, NORBERTO JORGE

A theoretical view of 1,3-butadiene selective hydrogenation towards cis-2-butene on Pd-Ni layered catalyst

APPLIED SURFACE SCIENCE; Lugar: Amsterdam; Año: 2015 vol. 353 p. 820 - 828

BELELLI, PATRICIA GABRIELA; FERRETI, CRISTIÁN; APESTEGUÍA, CARLOS; FERULLO, RICARDO MARIO; DI COSIMO, ISABEL

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

ZUBIETA, CAROLINA EDITH; FORTUNATO, LEANDRO; BELELLI PATRICIA GABRIELA; FERULLO, RICARDO MARIO

Theoretical study of SO2 adsorption on goethite (110) surface

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

GÓMEZ, GUILLERMINA; BELELLI, PATRICIA GABRIELA; CABEZA, GABRIELA FERNANDA; CASTELLANI, NORBERTO JORGE

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

JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL; Lugar: Amsterdam; Año: 2014 vol. 394 p. 151 - 161

PASCUCCI, BRUNO; OTERO, GUADALUPE SOL; BELELLI, PATRICIA GABRIELA; ILLAS, FRANCESC; BRANDA, MARÍA MARTA

Comparative density functional theory based study of the reactivity of Cu, Ag and Au nanoparticles and of (111) surfaces towards CO oxidation and NO2 reduction

JOURNAL OF MOLECULAR MODELING - (Print); Lugar: Berlin; Año: 2014 vol. 20 p. 2448 - 2459

BELELLI PATRICIA GABRIELA; FUENTE, SILVIA; CASTELLANI, NORBERTO JORGE

Phosphate adsorption on goethite and Al-rich goethite

COMPUTATIONAL MATERIALS SCIENCE; Lugar: Amsterdam; Año: 2014 vol. 85 p. 59 - 66

FUENTE, SILVIA; BELELLI PATRICIA GABRIELA; CASTELLANI, NORBERTO JORGE; AVENA, MARCELO

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

MATERIALS CHEMISTRY AND PHYSICS; Lugar: Amsterdam; Año: 2013 vol. 137 p. 1012 - 1020

BELELLI, PATRICIA GABRIELA; GARDA GRACIELA,; FERULLO, RICARDO MARIO

DFT Study of Isocyanate Chemisorption on Cu(100). Correlation between Substrate-Adsorbate Charge Transfer and Intermolecular Interactions

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

PATRICIA GABRIELA, BELELLI; RICARDO MARIO, FERULLO; NORBERTO JORGE, CASTELLANI

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

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

PATRICIA GABRIELA, BELELLI; MARÍA MARTA, BRANDA; GARDA, GRACIELA RAQUEL; RICARDO MARIO, FERULLO; NORBERTO JORGE, CASTELLANI

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

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

GÓMEZ, GUILLERMINA; BELELLI, PATRICIA GABRIELA; CABEZA, GABRIELA FERNANDA; CASTELLANI, NORBERTO JORGE

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

JOURNAL OF SOLID STATE CHEMISTRY; Año: 2010 vol. 108 p. 3086 - 3092

MARÍA MARTA, BRANDA; A. H. RODRIGUEZ; PATRICIA GABRIELA, BELELLI; NORBERTO JORGE, CASTELLANI

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

SURFACE SCIENCE; Año: 2009 vol. 603 p. 1093 - 1098

RICARDO MARIO, FERULLO; FUENTE, SILVIA; PATRICIA GABRIELA, BELELLI; NORBERTO JORGE, 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; Año: 2009 vol. 603 p. 1262 - 1269

GÓMEZ, GUILLERMINA; CABEZA, GABRIELA FERNANDA; PATRICIA GABRIELA, BELELLI

Electronic and magnetic properties of Pd-Ni multilayers: study using density functional theory

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS; Año: 2009 vol. 321 p. 3478 - 3482

FUENTE, SILVIA; PATRICIA GABRIELA, BELELLI; MARÍA MARTA, BRANDA; RICARDO MARIO, FERULLO; NORBERTO JORGE, CASTELLANI

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

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

PIQUERAS, MARTIN; COSTILLA, IGNACIO; BELELLI, PATRICIA GABRIELA; CASTELLANI, NORBERTO JORGE; DANIEL EDUARDO, DAMIANI

Pd-Al2O3 catalysts applied to tryglicerides hydrogenation with supercritical propane. Experimental and theoretical catalysts characterization

APPLIED CATALYSIS A-GENERAL; Año: 2008 vol. 347 p. 1 - 10

BELELLI, PATRICIA GABRIELA; CASTELLANI, NORBERTO JORGE

A theoretical study of unsaturated olefin hydrogenation and isomerization on Pd(111)

SURFACE REVIEW AND LETTERS; Año: 2008 vol. 15 p. 249 - 259

FUENTE, SILVIA; BELELLI, PATRICIA GABRIELA; FERULLO, RICARDO MARIO; CASTELLANI, NORBERTO JORGE

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

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

FERULLO, RICARDO MARIO; FUENTE, SILVIA; BELELLI, PATRICIA GABRIELA; CASTELLANI, NORBERTO JORGE

DFT study of NH3 dissociation on Si(111)-7x7

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

BELELLI PATRICIA GABRIELA; FERULLO, RICARDO MARIO; BRANDA, MARÍA MARTA; CASTELLANI, NORBERTO JORGE

Theoretical modeling of photocatalytic active species on illuminated TiO2

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

BELELLI, PATRICIA GABRIELA; CASTELLANI, NORBERTO JORGE

Counterion effect on coordination and insertion steps of Olefin Polymerization Catalysts

JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL; Año: 2006 vol. 253 p. 52 - 61

FERULLO, RICARDO MARIO; GARDA, GRACIELA RAQUEL; BELELLI, PATRICIA GABRIELA; BRANDA, MARÍA MARTA; CASTELLANI, NORBERTO JORGE

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

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

PATRICIA GABRIELA, BELELLI; DANIEL EDUARDO, DAMIANI; NORBERTO JORGE, CASTELLANI; BELELLI, PATRICIA GABRIELA

DFT theoretical studies of UV-vis spectra and solvent effects in olefin polymerization catalysts

CHEMICAL PHYSICS LETTERS; Año: 2005 vol. 401 p. 515 - 521

BELELLI, PATRICIA GABRIELA; DANIEL EDUARDO, DAMIANI; CASTELLANI, NORBERTO JORGE

Effect of a Lewis Acid additive on active sites formation in zirconocene catalyst systems: A DFT study

JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL; Año: 2004 vol. 208 p. 147 - 158

BRANDA, MARÍA MARTA; BELELLI, PATRICIA GABRIELA; FERULLO, RICARDO MARIO; CASTELLANI, NORBERTO JORGE

Proton abstraction ability of MgO: a DFT cluster model study of the role of surface geometry

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

BRANDA, MARÍA MARTA; FERULLO, RICARDO MARIO; BELELLI, PATRICIA GABRIELA; CASTELLANI, NORBERTO JORGE

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

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

BELELLI, PATRICIA GABRIELA; BRANDA, MARÍA MARTA; CASTELLANI, NORBERTO JORGE

DFT studies of zirconocene/MAO interaction

JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL; Año: 2003 vol. 192 p. 1 - 24

BELELLI, PATRICIA GABRIELA; FERREIRA, MARÍA LUJÁN; DANIEL EDUARDO, DAMIANI

Silica-supported metallocene for ethylene polymerization

APPLIED CATALYSIS A-GENERAL; Año: 2002 vol. 228 p. 189 - 202

BELELLI, PATRICIA GABRIELA; FERREIRA, MARÍA LUJÁN; LACUNZA, MARIA MARTA; DANIEL EDUARDO, DAMIANI; BRANDOLIN, ADRIANA

Propylene polymerization in a semibatch reactor. Analysis of soluble metallocene catalyst behavior

POLYMER ENGINEERING AND SCIENCE; Año: 2001 vol. 41 p. 2084 - 2094

COSTA VAYÁ, VICTOR; BELELLI, PATRICIA GABRIELA; DOS SANTOS, JOAO; FERREIRA, MARÍA LUJÁN; DANIEL EDUARDO, DAMIANI

Influence of acidic support in metallocene catalysts for ethylene polymerization

JOURNAL OF CATALYSIS; Año: 2001 vol. 204 p. 1 - 10

FERREIRA, MARÍA LUJÁN; BELELLI, PATRICIA GABRIELA; DANIEL EDUARDO, DAMIANI

Effect of co- and non copolymerizable lewis bases in propylene polymerization with EtInd2ZrCl2/MAO

MACROMOLECULAR CHEMISTRY AND PHYSICS; Año: 2001 vol. 202 p. 830 - 839

FERREIRA, MARÍA LUJÁN; BELELLI, PATRICIA GABRIELA; DANIEL EDUARDO, DAMIANI

Theoretical and spectroscopic UV study of the EtInd2ZrCl2/MAO, EtInd2ZrCl2/MAO-AlCl3 and EtInd2ZrCl2/MAO-Ethyl benzoate interaction

MACROMOLECULAR CHEMISTRY AND PHYSICS; Año: 2001 vol. 202 p. 495 - 511

BELELLI, PATRICIA GABRIELA; FERREIRA, MARÍA LUJÁN; DANIEL EDUARDO, DAMIANI

On the effect of adding a lewis acid as a modifier of metallocene-based polymerization catalysts

STUDIES IN SURFACE SCIENCE AND CATALYSIS; Año: 2000 vol. 130 p. 3855 - 3900

BELELLI, PATRICIA GABRIELA; FERREIRA, MARÍA LUJÁN; DANIEL EDUARDO, DAMIANI

A theoretical and experimental study of the possible phenyltriethoxysilane species found on treated silica

JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL; Año: 2000 vol. 159 p. 327 - 334

BELELLI, PATRICIA GABRIELA; FERREIRA, MARÍA LUJÁN; DANIEL EDUARDO, DAMIANI

Addition of lewis bases and acids. Effect on alfa-olefins polymerization with soluble metallocenes. I- Ethylene

Macromolecular Chemistry and Physics; Lugar: Weinheim; Año: 2000 vol. 201 p. 1458 - 1465

BELELLI, PATRICIA GABRIELA; FERREIRA, MARÍA LUJÁN; DANIEL EDUARDO, DAMIANI

Addition of lewis bases and acids. Effect on alfa-olefins polymerization with soluble metallocenes. II- Propylene

MACROMOLECULAR CHEMISTRY AND PHYSICS; Año: 2000 vol. 201 p. 1466 - 1475

FERREIRA, MARÍA LUJÁN; BELELLI, PATRICIA GABRIELA; DANIEL EDUARDO, DAMIANI; JUAN, ALFREDO

Theoretical and experimental study of the interaction of methylaluminoxane (MAO)-low temperature treated silica. Role of trimethylaluminium (TMA)

MACROMOLECULAR CHEMISTRY AND PHYSICS; Año: 2000 vol. 201 p. 1334 - 1344

BELELLI, PATRICIA GABRIELA; FERREIRA, MARÍA LUJÁN; JUAN, ALFREDO; DANIEL EDUARDO, DAMIANI

theoretical study of the indene adsorption on SiO2 surfaces

COMPUTATIONAL MATERIALS SCIENCE; Año: 2000 vol. 17 p. 61 - 72

FERREIRA, MARÍA LUJÁN; BELELLI, PATRICIA GABRIELA; JUAN, ALFREDO; DANIEL EDUARDO, DAMIANI

MO Studies of propylene adsorption on EtInd2ZrCH3+//SiO2*MAO-

JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL; Año: 1999 vol. 148 p. 127 - 144