KOMLEV, ALEKSEI S.; CABEZA, GABRIELA F.; CHIRKOVA, ALISA M.; UKRAINCZYK, NEVEN; SHERSTOBITOVA, ELENA A.; ZVEREV, VLADIMIR I.; GIMAEV, RADEL; BARANOV, NIKOLAI V.; PEROV, NIKOLAI S.

Influence of Structural Disorder on the Magnetic Order in FeRhCr Alloys

Metals; Año: 2023 vol. 13

C. I. N. MORGADE; SCHVVAL, A.B.; G. GARCÍA; CABEZA, G. F.

Band edges positions prediction of the of Ag nanocluster-decorated titania surfaces and their relationship to NO and NO2 interaction from first-principles calculations

JOURNAL OF MOLECULAR GRAPHICS & MODELLING.; Lugar: Amsterdam; Año: 2023

CECILIA I. N. MORGADE; ANA B. SCHVVAL; SILVIA A. FUENTE; CARLOS DURÁN ÁLVAREZ; CAMILA BUONO; P. MARIELA DESIMONTE; CELSO M. ALDAO; GABRIELA F. CABEZA

Synthesis and theoretical-experimental characterization of BiOBr: The role of oxygen and halide vacancies on the optoelectric properties of this bismuth oxyhalide

TOPICS IN CATALYSIS; Lugar: New York; Año: 2022

ALEKSEI S. KOMLEV; DMITRIY Y. KARPENKOV ; RADEL R. GIMAEV; ALISA CHIRKOVA; AYAKA AKIYAMA; TAKAFUMI MIYANAGA; MARCIO FERREIRA HUPALO; D. J. M. AGUIAR; A. M. G. CARVALHO; M. JULIA JIMÉNEZ; GABRIELA F. CABEZA; VLADIMIR I. ZVEREV; NIKOLAI S. PEROV

Correlation between magnetic and crystal structural sublattices in palladium-doped FeRh alloys: analysis of the metamagnetic phase transition driving forces

JOURNAL OF ALLOYS AND COMPOUNDS; Lugar: Amsterdam; Año: 2022 vol. 898

JIMÉNEZ, M. JULIA; SCHVVAL, ANA BELÉN; CABEZA, GABRIELA F.

Ab initio study of electronic and magnetic properties of FeRh(001), FeRh(110) and FeRh(111) ultrathin films

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS; Año: 2021 vol. 526

FERNÁNDEZ, A.C. ROSSI; SCHVVAL, A.B.; JIMÉNEZ, M.J.; CABEZA, G.F.; MORGADE, C.I.N.

Comparative study of the effect of the Hubbard coefficient U on the properties of TiO2 and ZnO

Materials Today Communications; Año: 2021 vol. 27 p. 102368 - 102380

JULIA JIMÉNEZ, MARÍA; KOMLEV, ALEKSEI S.; GIMAEV, RADEL R.; ZVEREV, VLADIMIR I.; CABEZA, GABRIELA F.

Electronic and thermoelectric properties of FeRh Pd-doped alloys: ab initio study

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS; Año: 2021 vol. 538 p. 168258 - 168268

M. JULIA JIMÉNEZ; ANA B. SCHVVAL; GABRIELA F. CABEZA

Ab initio study of FeRh alloy properties

COMPUTATIONAL MATERIALS SCIENCE; Lugar: Amsterdam; Año: 2020 vol. 172 p. 109385 - 109398

JIMÉNEZ, M.J.; CABEZA, G.; GÓMEZ, J.E.; VELÁZQUEZ RODRIGUEZ, D.; LEIVA, L.; MILANO, J.; BUTERA, A.

Thickness dependence of the magnetoelectric coupling in Fe89Ga11 thin films deposited on ferroelectric PMN-PT single crystals

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS; Año: 2020 vol. 501

JIMÉNEZ, M. JULIA; BUTERA, ALEJANDRO; CABEZA, GABRIELA F.

Ab initio study of FeRh multilayers supported on MgO(0 0 1)

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS; Año: 2020 vol. 502 p. 166488 - 166499

SCHVVAL, ANA B.; JIMÉNEZ, M. JULIA; FUENTE, SILVIA; CABEZA, GABRIELA F.; MORGADE, CECILIA I. N.

Theoretical study of the modification of the oxide-reducing capacity of titania from selected dopant elements

Journal of Computational Electronics; Año: 2020

SCHVVAL, ANA B.; JUAN, ALFREDO; CABEZA, GABRIELA F.

Theoretical study of the role of the interface of Ag4 nanoclusters deposited on TiO2(110) and TiO2(101)

APPLIED SURFACE SCIENCE; Año: 2019 vol. 490 p. 343 - 351

MALDONADO, ABEL S.; CABEZA, GABRIELA F.; RAMOS, SUSANA B.

Dynamical stability and vibrational properties of Pt clusters

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS; Lugar: Amsterdam; Año: 2019 vol. 131 p. 131 - 138

MALDONADO, ABEL S.; RAMOS, SUSANA B.; CABEZA, GABRIELA F.

Properties of Isolated and TiO2(110) Supported Pt13 Clusters: A Theoretical Study

TOPICS IN CATALYSIS; Año: 2019

CECILIA I. N. MORGADE; NORBERTO J. CASTELLANI; GABRIELA F. CABEZA

Theoretical analysis of band alignment and charge carriers migration in mixed-phase TiO2 systems

Journal of Computational Electronics; Lugar: Luxemburgo; Año: 2018 vol. 17 p. 1505 - 1514

A. S. MALDONADO; C.I.N. MORGADE; S. B. RAMOS; G.F. CABEZA

Comparative study of CO adsorption on planar and tetrahedral Pt nanoclusters supported on TiO2(110) stoichiometric and reduced surfaces

JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL; Lugar: Amsterdam; Año: 2017

CECILIA I. N. MORGADE; GABRIELA F. CABEZA

First-principles study of codoping TiO2 systems capable of improving the specific surface area and the dissociation of H2O to generate H2 and O2

COMPUTATIONAL MATERIALS SCIENCE; Lugar: Amsterdam; Año: 2017 vol. 127 p. 204 - 210

BUONO, C.; DESIMONE, M.; SCHIPANI, F.; ALDAO, C. M.; VIGNATTI, C. I.; MORGADE, C. I. N.; CABEZA, G. F.; GARETTO, T. F.

N-doping effects on the oxygen sensing of TiO2 films

JOURNAL OF ELECTROCERAMICS; Lugar: Berlin; Año: 2017 vol. 40 p. 72 - 77

S. B. RAMOS; V. GONZÁLEZ LEMUS; C. DELUQUE TORO; G.F. CABEZA; A. FERNÁNDEZ GUILLERMET

Systematics of structural, phase-stability and cohesive properties of the Cu6(Sn,In)5 η´-structure compounds occurring in In-Sn/Cu solder joints

JOURNAL OF ELECTRONIC MATERIALS; Lugar: Berlin; Año: 2017

CECILIA I. N. MORGADE; GABRIELA F. CABEZA

Synergetic interplay between metal (Pt) and nonmetal (C) species in codoped TiO2: a DFT+U study

COMPUTATIONAL MATERIALS SCIENCE; Lugar: Amsterdam; Año: 2016 vol. 111 p. 513 - 524

SUSANA B. RAMOS; N. VANESA GONZÁLEZ LEMUS; G.F. CABEZA; ARMANDO FERNÁNDEZ GUILLERMET

Cohesive properties of (Cu,Ni)?(In,Sn) intermetallics: Database, electron-density correlations and interpretation of bonding trends

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS; Lugar: Amsterdam; Año: 2016 vol. 93 p. 40 - 51

G. GÓMEZ; G. F. CABEZA; N. J. CASTELLANI; P. G. BELELLI

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

CECILIA I. N. MORGADE; CHARITO VIGNATTI; MARÍA SOL AVILA; GABRIELA F. CABEZA

Theoretical and experimental analysis of the oxidation of CO on Pt catalysts supported on modified TiO2(101)

JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL; Lugar: Amsterdam; Año: 2015 vol. 407 p. 102 - 112

GUILLERMINA GÓMEZ; PATRICIA G. BELELLI; GABRIELA F. CABEZA; NORBERTO J. CASTELLANI

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

M. A. QUIROGA; G. F. CABEZA

Role of Van der Waals forces in graphene adsorption over: Pd, Pt, Ni

BRAZILIAN JOURNAL OF PHYSICS; Lugar: SAN PABLO; Año: 2013 vol. 43 p. 126 - 129

S. RAMOS DE DEBIAGGI; C. DELUQUE TORO; G. F. CABEZA; A. FERNÁNDEZ GUILLERMET

Ab initio study of the cohesive properties, electronic structure and thermodynamic stability of the Ni-In and Ni-Sn intermetallics

JOURNAL OF ALLOYS AND COMPOUNDS; Lugar: Amsterdam; Año: 2013 vol. 576 p. 302 - 316

M. A. QUIROGA; G. F. CABEZA

Growth of carbon structured over Pd, Pt and Ni: A comparative DFT study

APPLIED SURFACE SCIENCE; Lugar: Amsterdam; Año: 2013 vol. 268 p. 11 - 15

S. RAMOS DE DEBIAGGI; C. DELUQUE TORO; G.F. CABEZA; A. FERNÁNDEZ GUILLERMET

Ab-initio comparative study of the Cu-In and Cu-Sn intermetallic phases in Cu-In-Sn alloys

JOURNAL OF ALLOYS AND COMPOUNDS; Lugar: Amsterdam; Año: 2012 vol. 542 p. 280 - 292

SERGEY M. KOZLOV; GABRIELA F. CABEZA; KONSTANTIN M. NEYMAN

Bonding and vibrations of CHxO and CHx species (x = 1-3) on a palladium nanoparticle representing model catalysts

CHEMICAL PHYSICS LETTERS; Año: 2011 vol. 506 p. 92 - 97

S. RAMOS DE DEBIAGGI; G.F. CABEZA; C. DELUQUE TORO; A.M. MONTI; S. SOMMADOSSI; A. FERNÁNDEZ GUILLERMET

Ab initio study of the structural, thermodynamic and electronic properties of the Cu10In7 intermetallic phase

JOURNAL OF ALLOYS AND COMPOUNDS; Lugar: Amsterdam; Año: 2011 vol. 509 p. 3238 - 3245

M. A. QUIROGA; G. F. CABEZA; M. D. SÁNCHEZ

A density functional theory study of the mechanisms and energetics of graphene-like structures growth on palladium

Physical Chemistry : An Indian Journal; Lugar: Rajkot; Año: 2011 vol. 6 p. 1 - 12

G. GÓMEZ; P.G. BELELLI; G. F. CABEZA; N.J. CASTELLANI

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. 183 p. 3086 - 3092

G. GÓMEZ; G. F. CABEZA; P.G. BELELLI

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

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

M. A. QUIROGA; G. F. CABEZA; N. J. CASTELLANI

Structural and magnetic properties of Ni/Pt multilayers

APPLIED SURFACE SCIENCE; Año: 2007 vol. 254 p. 355 - 359

G. F. CABEZA; N.J. CASTELLANI; P. LEGARÉ

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

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS; Lugar: Boston; Año: 2006 vol. 67 p. 690 - 697

P. LEGARÉ; G.F. CABEZA; N.J. CASTELLANI

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

CATALYSIS TODAY; Lugar: Limerick; Año: 2004 vol. 89 p. 363 - 368

P. LEGARÉ; N.J. CASTELLANI; G.F. CABEZA

Adhesion of metal on metal. The Pt on Co case

SURFACE SCIENCE; Lugar: Amsterdam; Año: 2002 vol. 496 p. 51 - 54

P. LEGARÉ; B. MADANI; G.F. CABEZA; N.J. CASTELLANI

CO adsorption on Co(0001)-supported Pt overlayers

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES; Lugar: Basel; Año: 2001 vol. 2 p. 246 - 250

G.F. CABEZA; N.J. CASTELLANI; P. LEGARÉ

Adsorption of CO on Co(0001) and Pt/Co(0001) surfaces: an experimental and theoretical study

SURFACE SCIENCE; Lugar: Amsterdam; Año: 2000 vol. 465 p. 286 - 300

G.F. CABEZA; P. LEGARÉ; N.J. CASTELLANI

Growth and structure of thin platinum films deposited on Co(0001) studied by LEED, XPS, UPS and STM

SURFACE SCIENCE; Lugar: Amsterdam; Año: 2000 vol. 457 p. 121 - 133

G.F. CABEZA; N.J. CASTELLANI; P. LEGARÉ

Adsorption of gases on Pt/Ni(111) systems

COMPUTATIONAL MATERIALS SCIENCE; Lugar: Amsterdam; Año: 2000 vol. 17 p. 255 - 259

G.F. CABEZA; N.J. CASTELLANI; P. LEGARÉ

Theoretical study of CO adsorption on Ni(111), Pt(111) and Pt/Ni(111) surfaces

SURFACE REVIEW AND LETTERS; Lugar: Milwaukee; Año: 1999 vol. 6 p. 369 - 381

P. LEGARÉ; G.F. CABEZA; N.J. CASTELLANI

Platinum overlayers on Co(0001) and Ni(111). Numerical simulation of surface alloying

SURFACE SCIENCE; Lugar: Amsterdam; Año: 1999 vol. 441 p. 461 - 471

P. LEGARÉ; G.F. CABEZA; N.J. CASTELLANI

Numerical Simulation of Pt overlayers on Ni (111) and Co(0001)

SURFACE REVIEW AND LETTERS; Lugar: Milwaukee; Año: 1998 vol. 5 p. 581 - 588

G.F. CABEZA; A. JUAN

The H-FeCo interaction in BCC structure. An ASED-MO Approach

COMPUTATIONAL MATERIALS SCIENCE; Año: 1996 vol. 6 p. 254 - 260