Vladimir Zverev, Alexey Karpenkov, Vitaly Kirillov, Fedor Shelkovyi, Alisa Chirkova, Christian Schröder, Gleb Zhezlyaev, Denis Devyaterikov, Natalia Kolchugina, Galina Politova, Alexandr Nikitin, Valerii Savin, Valeria Kolesnikova, Abel S. Maldonado, Gabriela F. Cabeza, Nikolai Baranov, Radel Gimaev

Journal of Alloys and Compounds

Alliages magnétiques DFT Énergie

2026Article

Role of arsenic speciation and aqueous environment in adsorption and removal on anatase TiO2: a density functional theory study

S. Fuente, Cecilia I. N. Morgade, Gabriela F. Cabeza

Computational Materials Science 268, pp. 114646

Environnement Surfaces et adsorption DFT DOI 10.1016/j.commatsci.2026.114646

20252

2025Article

Comparative study of classic and emerging photocatalytic materials in their bactericidal and degradative activity

Marisa Julia Sandoval, Lorena Inés Brugnoni, Flavia M. Carranza, S. L. Claus, A. S. Lorenzetti, C. E. Domini, C. A. Neyertz, Gabriela F. Cabeza, Cecilia I. N. Morgade

Emergent Materials 8 (3), pp. 1647-1658

Photocatalyse Oxydes semiconducteurs Environnement DOI 10.1007/s42247-024-00864-1

2025Article

Shape-dependent CO chemisorption on Pt13 nanocluster deposited on reduced TiO2(110)

Abel S. Maldonado, Susana B. Ramos, Gabriela F. Cabeza

Journal of Molecular Graphics and Modelling 134, pp. 108902

Nanoagrégats Surfaces et adsorption DFT DOI 10.1016/j.jmgm.2024.108902

20232

2023Article

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

Cecilia I. N. Morgade, Ana Belén Schvval, Griselda García, Gabriela F. Cabeza

Journal of Molecular Graphics and Modelling 124, pp. 108531

Nanoagrégats Photocatalyse Environnement DFT DOI 10.1016/j.jmgm.2023.108531

2023Article

Influence of Structural Disorder on the Magnetic Order in FeRhCr Alloys

Aleksei S. Komlev, Gabriela F. Cabeza, Alisa M. Chirkova, Neven Ukrainczyk, Elena A. Sherstobitova, V. I. Zverev, Radel Gimaev, Nikolai V. Baranov, Nikolai S. Perov

Metals 13, pp. 1650

Alliages magnétiques DFT DOI 10.3390/met13101650

20222

2022Article

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

Aleksei S. Komlev, Dmitriy Y. Karpenkov, R. R. Gimaev, Alisa M. Chirkova, A. Akiyama, T. Miyanaga, M. Ferreira Hupalo, D. J. M. Aguiar, A. M. G. Carvalho, María Julia Jiménez, Gabriela F. Cabeza, V. I. Zverev, Nikolai S. Perov

Journal of Alloys and Compounds 898, pp. 163092

Alliages magnétiques DOI 10.1016/j.jallcom.2021.163092

2022Article

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

Cecilia I. N. Morgade, Ana Belén Schvval, Silvia A. Fuente, J. C. Durán Álvarez, C. Buono, P. M. Desimone, C. M. Aldao, Gabriela F. Cabeza

Topics in Catalysis

Photocatalyse Oxydes semiconducteurs DFT DOI 10.1007/s11244-022-01604-7

20213

2021Article

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

María Julia Jiménez, Ana Belén Schvval, Gabriela F. Cabeza

Journal of Magnetism and Magnetic Materials 526, pp. 167727

Alliages magnétiques Surfaces et adsorption DFT DOI 10.1016/j.jmmm.2021.167727

2021Article

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

Ana Rossi Fernández, Ana Belén Schvval, María Julia Jiménez, Gabriela F. Cabeza, Cecilia I. N. Morgade

Materials Today Communications 27, pp. 102368

Oxydes semiconducteurs DFT DOI 10.1016/j.mtcomm.2021.102368

2021Article

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

María Julia Jiménez, R. R. Gimaev, V. I. Zverev, Gabriela F. Cabeza

Journal of Magnetism and Magnetic Materials 538, pp. 168258

Alliages magnétiques DFT Énergie DOI 10.1016/j.jmmm.2021.168258

20204

2020Article

Ab initio study of FeRh alloy properties

María Julia Jiménez, Ana Belén Schvval, Gabriela F. Cabeza

Computational Materials Science 172, pp. 109385

Alliages magnétiques DFT DOI 10.1016/j.commatsci.2019.109385

2020Article

Ab initio study of FeRh thin films supported on MgO(001)

María Julia Jiménez, Alejandro Butera, Gabriela F. Cabeza

Journal of Magnetism and Magnetic Materials 502, pp. 166488

Alliages magnétiques Surfaces et adsorption DFT DOI 10.1016/j.jmmm.2020.166488

2020Article

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

Ana Belén Schvval, María Julia Jiménez, Silvia A. Fuente, Gabriela F. Cabeza, Cecilia I. N. Morgade

Journal of Computational Electronics

Oxydes semiconducteurs Photocatalyse DFT DOI 10.1007/s10825-020-01454-0

2020Article

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

María Julia Jiménez, Gabriela F. Cabeza, J. E. Gómez, D. Velázquez Rodriguez, L. Leiva, J. Milano, Alejandro Butera

Journal of Magnetism and Magnetic Materials 501, pp. 166361

Alliages magnétiques DOI 10.1016/j.jmmm.2019.166361

20195

2019Article

Dynamical stability and vibrational properties of Pt clusters

Abel S. Maldonado, Gabriela F. Cabeza, Susana B. Ramos

Journal of Physics and Chemistry of Solids 131, pp. 131-138

Nanoagrégats DFT DOI 10.1016/j.jpcs.2019.03.027

2019Congrès

Estudio del sistema plata/titania como posible remediador de óxidos de nitrógeno

Ana Belén Schvval, Cecilia I. N. Morgade, Gabriela F. Cabeza

VII Congreso Bianual PROIMCA · V Congreso Bianual PRODECA · San Rafael (UTN), Mendoza, Argentina

Photocatalyse Environnement Nanoagrégats

2019Congrès

Procesos de oxidación avanzada, ingeniería catalítica para la remediación ambiental

Ana Belén Schvval, Gabriela F. Cabeza, Silvia A. Fuente, Cecilia I. N. Morgade

VII Congreso Bianual PROIMCA · V Congreso Bianual PRODECA · San Rafael (UTN), Mendoza, Argentina

Catalyse Environnement

2019Article

Properties of isolated and TiO2(110) supported Pt13 clusters: a theoretical study

Abel S. Maldonado, Susana B. Ramos, Gabriela F. Cabeza

Topics in Catalysis, pp. 1-15

Nanoagrégats Catalyse DFT DOI 10.1007/s11244-019-01182-1

2019Article

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

Ana Belén Schvval, Alfredo Juan, Gabriela F. Cabeza

Applied Surface Science 490, pp. 343-351

Nanoagrégats Surfaces et adsorption Photocatalyse DFT DOI 10.1016/j.apsusc.2019.05.291

20187

2018Congrès

Effect of support on structural and magnetic properties of thin FeRh/MgO films

María Julia Jiménez, Gabriela F. Cabeza

VI San Luis Conference · Santa Fe, Argentina

Alliages magnétiques

2018Article

N-doping effects on the oxygen sensing of TiO2 films

C. Buono, P. M. Desimone, Federico Schipani, Cecilia I. N. Morgade, Ch. I. Vignatti, Gabriela F. Cabeza, C. M. Aldao

Journal of Electroceramics 40 (1), pp. 72-77

Oxydes semiconducteurs Capteurs DOI 10.1007/s10832-017-0100-3

2018Article

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

Cecilia I. N. Morgade, Norberto J. Castellani, Gabriela F. Cabeza

Journal of Computational Electronics 17 (4), pp. 1505-1514

Oxydes semiconducteurs Photocatalyse DFT DOI 10.1007/s10825-018-1232-7

2018Congrès

Theoretical analysis of the modification of the redox potential in titania as a consequence of the nature and location of the dopant element

Cecilia I. N. Morgade, Gabriela F. Cabeza

VI San Luis Conference · Santa Fe, Argentina

Oxydes semiconducteurs DFT

2018Congrès

Theoretical study on the electronic and catalytic properties of Fe-doped TiO2 and its use in the removal of arsenic

Cecilia I. N. Morgade, Gabriela F. Cabeza

VI San Luis Conference · Santa Fe, Argentina

Oxydes semiconducteurs Environnement DFT

2018Congrès

Thermodynamic properties of Pt nanoclusters: an ab initio study

Abel S. Maldonado, Gabriela F. Cabeza, Susana B. Ramos

XXIII Simposio Latinoamericano de Física del Estado Sólido · Bariloche, Argentina

Nanoagrégats DFT

2018Congrès

Vibrational and thermodynamic properties of Pt clusters: an ab initio study

Abel S. Maldonado, Gabriela F. Cabeza, Susana B. Ramos

VI San Luis Conference · Santa Fe, Argentina

Nanoagrégats DFT

20173

2017Article

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

Abel S. Maldonado, Cecilia I. N. Morgade, Susana B. Ramos, Gabriela F. Cabeza

Journal of Molecular Catalysis A 433, pp. 403-413

Nanoagrégats Surfaces et adsorption Catalyse DFT DOI 10.1016/j.mcat.2017.02.031

2017Article

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

Cecilia I. N. Morgade, Gabriela F. Cabeza

Computational Materials Science 127, pp. 204-210

Oxydes semiconducteurs Énergie DFT

2017Article

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

Susana B. Ramos, Nasly V. González Lemus, C. Deluque Toro, Gabriela F. Cabeza, A. Fernández Guillermet

Journal of Electronic Materials 46 (7), pp. 4485-4496

Intermétalliques DFT DOI 10.1007/s11664-017-5380-5

20164

2016Article

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

Susana B. Ramos, Nasly V. González Lemus, Gabriela F. Cabeza, A. Fernández Guillermet

Journal of Physics and Chemistry of Solids 93, pp. 40-51

Intermétalliques DFT

2016Congrès

Conversión de CO a baja temperatura en catalizadores de Pt soportado sobre TiO2 y N-TiO2

Ch. I. Vignatti, Cecilia I. N. Morgade, Gabriela F. Cabeza, C. R. Apesteguía, T. F. Garetto

XXV Congreso Iberoamericano de Catálisis (CICAT 2016) · Montevideo, Uruguay

Catalyse Oxydes semiconducteurs

2016Congrès

Structural and thermodynamic effects of incorporating In atoms into the (mC44) Cu6Sn5-type structure phase: Ab initio study, correlations and chemical-bonding trends

Susana B. Ramos, C. Deluque Toro, Nasly V. González Lemus, Gabriela F. Cabeza, A. Fernández Guillermet

Thermodynamics of Alloys TOFA 2016 · Santos, Brasil

Intermétalliques DFT

2016Article

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

Cecilia I. N. Morgade, Gabriela F. Cabeza

Computational Materials Science 111, pp. 513-524

Oxydes semiconducteurs Photocatalyse DFT

20155

2015Article

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

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

Applied Surface Science 353, pp. 820-828

Catalyse Surfaces et adsorption DFT

2015Congrès

Análisis del alineamiento de bandas y transferencia de portadores de carga en fases sólidas mixtas de la titania

Cecilia I. N. Morgade, Gabriela F. Cabeza

XIX Congreso Argentino de Catálisis · VIII Congreso de Catálisis del Mercosur · Bahía Blanca, Argentina

Oxydes semiconducteurs Photocatalyse

2015Congrès

Estudio teórico de los efectos sinergéticos de anatasa TiO2 codopada con Pt/C, Pt/N y V/C

Cecilia I. N. Morgade, Gabriela F. Cabeza

XIX Congreso Argentino de Catálisis · VIII Congreso de Catálisis del Mercosur · Bahía Blanca, Argentina

Oxydes semiconducteurs DFT

2015Congrès

Evaluación de la reacción water gas shift en catalizadores de Pt soportado sobre TiO2 anatasa modificada

Ch. I. Vignatti, Cecilia I. N. Morgade, Gabriela F. Cabeza, C. R. Apesteguía, T. F. Garetto

XIX Congreso Argentino de Catálisis · VIII Congreso de Catálisis del Mercosur · Bahía Blanca, Argentina

Catalyse Énergie

2015Article

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

Cecilia I. N. Morgade, Ch. I. Vignatti, M. S. Avila, Gabriela F. Cabeza

Journal of Molecular Catalysis A: Chemical 407, pp. 102-112

Catalyse Oxydes semiconducteurs Environnement

20141

2014Article

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

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

Journal of Molecular Catalysis A: Chemical 394, pp. 151-161

Catalyse Surfaces et adsorption DFT

20021

2002Chapitre d’ouvrage

Surface structure effects on chemisorption properties of Pt overlayers on Ni and Co

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

Recent Research Developments in Quantum Chemistry, Vol. 3 · Transworld Research Network, Kerala (India), pp. 1-14 · ISBN 81-7895-043-X

Surfaces et adsorption Catalyse