ROBEIN, Y.; AMBRUSI, R.E.; PRONSATO, M.E.; DI NEZIO, M.S.; BRIZUELA, G.

A theoretical study of the functionalized carbon dots surfaces binding with silver nanostructures

Computational and Theoretical Chemistry; Lugar: Amsterdam; Año: 2023 vol. 1223

BRIZUELA

A NOVEL DFT STUDY OF QUANTUM CAPACITY AND ELECTRONIC STRUCTURE OF 2D MATERIALS FOR LI-ION BATTERIES

MECANICA COMPUTACIONAL; Lugar: Santa Fe; Año: 2022

ARROYAVE, J.M.; AMBRUSI, R.E.; ROBEIN, Y.; PRONSATO, M.E.; BRIZUELA, G.; DI NEZIO, M.S.; CENTURIÓN, M.E.

Carbon dots structural characterization by solution-state NMR and UV–visible spectroscopy and DFT modeling

APPLIED SURFACE SCIENCE; Año: 2021 vol. 564

GRAU, E. NOSEDA; ROMÁN, G.; COMPAÑY, A. DÍAZ; BRIZUELA, G.; JUAN, A.; SIMONETTI, S.

Relevance of silica surface morphology in Ampyra adsorption. Insights from quantum chemical calculations

RSC Advances; Año: 2019 vol. 9 p. 4415 - 4421

GRAU, E. NOSEDA; ROMÁN, G.; COMPAÑY, A. DÍAZ; BRIZUELA, G.; JUAN, A.; SIMONETTI, S.

Surface modification vs sorption strength: Study of nedaplatin drug supported on silica

APPLIED SURFACE SCIENCE; Año: 2019 vol. 465 p. 693 - 699

ROMÁN, G.; NOSEDA GRAU, E.; DÍAZ COMPAÑY, A.; BRIZUELA, G.; JUAN, A.; SIMONETTI, S.

A first-principles study of pristine and Al-doped activated carbon interacting with 5-Fluorouracil anticancer drug

European Physical Journal E; Año: 2018 vol. 41

LUNA, C.R.; BECHTHOLD, P.; BRIZUELA, G.; JUAN, A.; PISTONESI, C.

The adsorption of CO, O 2 and H 2 on Li–doped defective (8,0) SWCNT: A DFT study

APPLIED SURFACE SCIENCE; Año: 2018 vol. 459 p. 201 - 207

SIMONETTI, S.; TORTORELLA, E. DIEZ; BRIZUELA, G.; JUAN, A.

Selectivity of Pd-Functionalized PtNi(111) Surface: cis -3-Hexenoic Acid Adsorption

CATALYSIS LETTERS; Año: 2017 vol. 147 p. 58 - 61

COMPAÑY, A. DÍAZ; JUAN, A.; BRIZUELA, G.; SIMONETTI, S.

5-fluorouracil adsorption on hydrated silica: density functional theory based-study

ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY; Año: 2017 vol. 23 p. 321 - 325

SANDOVAL, M.G.; LUNA, R.; BRIZUELA, G.; PEREIRA, ALINE O.; MIRANDA, C.R.; JASEN, P.

Theoretical Study of Hydrogen Adsorption on Au@Pd Icosahedral Nanoparticle

JOURNAL OF PHYSICAL CHEMISTRY C; Año: 2017 vol. 121 p. 8613 - 8622

SIMONETTI, S.; COMPAÑY, A. DÍAZ; BRIZUELA, G.; JUAN, A.

β-Cristobalite (001) surface as 4-formaminoantipyrine adsorbent: First principle study of the effect on adsorption of surface modification

COLLOIDS AND SURFACES B-BIOINTERFACES; Año: 2016 vol. 148 p. 287 - 292

C LANZ, G BRIZUELA, S SIMONETTI

Corrosion of Fe-25cr-20ni-0.40c Alloy: An experimental and computational study

International Journal of Research in Advanced Engineering and Technology; Lugar: Delhi; Año: 2016 vol. 2 p. 7 - 9

SEITZ, H., LUNA, C., JUAN, A., BRIZUELA, G., IRIGOYEN, B.

Propylene adsorption on a nonstoichiometric VSbO4(110) surface

JOURNAL OF PHYSICAL CHEMISTRY C; Lugar: Washington ; Año: 2015 vol. 119 p. 4967 - 4975

S- SIMONETTI, E. DIEZ TORTORELLA, G. BRIZUELA AND A. JUAN.

Characterization of the PtNi(111) surface and their influence on the selectivity of C=C and COOH bonds: a DFT study

APPLIED SURFACE SCIENCE; Lugar: Amsterdam; Año: 2015 vol. 353 p. 1164 - 1169

BECHTHOLD, P., SANDOVAL, M., GONZÁLEZ, E.A., BRIZUELA, G., BONIVARDI, A., JASEN, P.V.

The Electronic Structure and Bonding of Acetylene on PdGa(110)

JOURNAL OF PHYSICAL CHEMISTRY C; Lugar: Washington; Año: 2015 vol. 119 p. 18229 - 18238

S. SIMONETTI, A. DÍAZ COMPAÑY, E. PRONSATO, A. JUAN, G. BRIZUELA, A. LAM

Density functional theory based-study of 5-fluorouracil adsorption on β-cristobalite(111) hydroxylated surface: the importance of H-bonding interactions

APPLIED SURFACE SCIENCE; Lugar: Amsterdam; Año: 2015 vol. 359 p. 474 - 479

S. SIMONETTI, S. ULACCO, G. BRIZUELA, A. JUAN.

. DFT study of a novel organic film: the structural versus magnetic effects

Advances in Physical Chemistry; Lugar: LondresArticle ID ; Año: 2015 vol. 1 p. 597584 - 597591

GERMÁN, E. , LÓPEZ-CORRAL, I. , PIRILLO, S. , JUAN, A. , BRIZUELA, G.

A DFT study of cyclopropane adsorption on Pt(1 1 1). Electronic structure and Bonding

APPLIED SURFACE SCIENCE; Lugar: Amsterdam; Año: 2014 vol. 303 p. 324 - 330

SIMONETTI, S. , MARTIRENA, M. , ULACCO, S. , BRIZUELA, G

Platinum-nickel catalyst: The effect of promoters in cis-oleic acid adsorption

APPLIED SURFACE SCIENCE; Lugar: Amsterdam; Año: 2013 vol. 264 p. 305 - 311

SIMONETTI, S., LANZ, C. , BRIZUELA, G.

Hydrogen embrittlement of a Fe-Cr-Ni alloy: Analysis of the physical and chemical processes in the early stage of stress corrosion cracking initiation

SOLID STATE SCIENCES; Lugar: Amsterdam; Año: 2013 vol. 15 p. 137 - 141

LANZ, C., BRIZUELA, G. , SIMONETTI, S.

Internal carburisation of an industrial alloy: A quantum chemical study of microstructure´s changes

MOLECULAR SIMULATION; Lugar: Londres; Año: 2013 vol. 39 p. 59 - 64

SEITZ, H. , JUAN, A.G , BRIZUELA, G. , IRIGOYEN, B.

The effect of metal-cation vacancies on vanadium antimonate surface properties. A theoretical study

JOURNAL OF PHYSICAL CHEMISTRY C; Lugar: Washington; Año: 2013 vol. 117 p. 20548 - 20556

COMPAY, A.D. , BRIZUELA, G. , SIMONETTI, S.

Effect of thiol-functionalised silica on cis platin adsorption

MOLECULAR SIMULATION; Lugar: Londres; Año: 2012 vol. 38 p. 1055 - 1060

SIMONETTI, S. , DÍAZ COMPAÑY, A. , BRIZUELA, G. , JUAN, A.

Modeling of CN-functionalized silica as vehicle for delivery of the chemotherapeutic agent: Cisplatin

APPLIED PHYSICS. A - MATERIALS SCIENCE AND PROCESSING; Lugar: Berlin; Año: 2012 vol. 109 p. 63 - 68

SIMONETTI, S. , ULACCO, S. , BRIZUELA, G. , JUAN, A.

Computational study of cis-oleic acid adsorption on Ni(1 1 1) surface

APPLIED SURFACE SCIENCE; Lugar: Amsterdam; Año: 2012 vol. 258 p. 5903 - 5908

CANTO, G. , DZIB, L. , LANZ, C. , JUAN, A. , BRIZUELA, G. , SIMONETTI, S.

Carbon monoxide adsorption on a nickel iron surface: Bonding and electronic structure computational study

MOLECULAR PHYSICS; Lugar: Londres; Año: 2012 vol. 110 p. 113 - 120

LÓPEZ-CORRAL, I., GERMÁN, E., JUAN, A. , VOLPE, M.A., BRIZUELA, G.P.

Hydrogen adsorption on palladium dimer decorated graphene: A bonding study

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY; Lugar: Amsterdam; Año: 2012 vol. 37 p. 6653 - 6665

GONZÁLEZ, E., JASEN, P., MARCHETTI, J.M., BRIZUELA, G, JUAN, A.

Density functional and bonding study of hydrogen and platinum adsorption on B2-FeTi (111) slab

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY; Lugar: Amsterdam; Año: 2012 vol. 37 p. 2661 - 2668

I.LOPEZ-CORRAL, E. GERMAN, A. JUAN, M. A. VOLPE, G. P. BRIZUELA

DFT Study of Hydrogen Adsorption on Palladium Decorated Graphene

JOURNAL OF PHYSICAL CHEMISTRY C; Lugar: New York; Año: 2011 vol. 115 p. 4315 - 4323

J.M. MARCHETTI, E. GONZALEZ, P. JASEN, G. BRIZUELA, A. JUAN

Interaction of Hydrogen and Platinum over a B2 FeTi (110) slab

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY; Lugar: Amsterdam; Año: 2011 vol. 36 p. 9037 - 9044

J.M. MARCHETTI, E. GONZÁLEZ, P. JASEN, G. BRIZUELA, A. JUAN

Density Functional and Bonding Study of Hydrogen and Platinum adsorption on B2- FeTi (111) slab

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY; Lugar: Amsterdam; Año: 2011 vol. 36 p. 15477 - 15487

S. SIMONETTI, A. DÍAZ COMPAÑY, G. BRIZUELA, A. JUAN

A theoretical study of cisplatin adsorption on silica

APPLIED SURFACE SCIENCE; Lugar: Amsterdam; Año: 2011 vol. 257 p. 1052 - 1057

I. LÓPEZ-CORRAL, E. GERMÁN, G. BRIZUELA, A. JUAN

bonding study of c-C3H6 associative adsorption on Pt(1 1 1)”

SURFACE REVIEW AND LETTERS; Lugar: Singapur; Año: 2011 vol. 19 p. 1 - 8

I. LÓPEZ-CORRAL, E. GERMÁN, M. A. VOLPE, G. BRIZUELA, A. JUAN

Tight-binding study of hydrogen adsorption on palladium decorated graphene and carbon nanotubes

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY; Lugar: Amsterdam; Año: 2010 vol. 35 p. 2377 - 2384

S. SIMONETTI, G. BRIZUELA, A. JUAN

Multiple hydrogen location in the vacancy region of a FCC iron nickel based-alloy

MOLECULAR PHYSICS; Lugar: Londres; Año: 2010 vol. 108 p. 79 - 86

ESTEFANIA GERMAN; IGNACIO LOPEZ-CORRAL; ALFREDO JUAN; GRACIELA BRIZUELA

A theoretical study of cyclopentene (c-C5H8) adsorption on Ge (001) 2x1 and on dimer vacancies on the surface: electronic structure and bonding

APPLIED SURFACE SCIENCE; Lugar: Amsterdam; Año: 2010 vol. 256 p. 6237 - 6245

D. REY SARAVIA D, S. SIMONETTI, G. BRIZUELA, A. JUAN

The effects of a hydrogen pair in the electronic structure of the FCC Iron containing a vacancy

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY; Lugar: Amsterdam; Año: 2010 vol. 35 p. 5957 - 5962

PAULA JASEN; ESTELA GONZALEZ; GRACIELA BRIZUELA; ALFREDO JUAN

A bonding study of CO-benzene co-adsorption on Rh(111)

JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL; Lugar: Amsterdam; Año: 2010 vol. 323 p. 23 - 27

S. SIMONETTI, G. BRIZUELA, A. JUAN

Study of the adsorption, electronic structure and bonding of C2H4 on the FeNi(111)

APPLIED SURFACE SCIENCE; Lugar: Amsterdam; Año: 2010 vol. 256 p. 6459 - 6465

E. GERMAN, I. LOPEZ-CORRAL, A. JUAN, G. BRIZUELA

Cyclopentene (c-C5H8) adsorption on Si(001) and on dimer vacancies of the Si(001)

COMPUTATIONAL MATERIALS SCIENCE; Lugar: Amsterdam; Año: 2010 vol. 49 p. 888 - 894

S. SIMONETTI, C. LANZ, G. BRIZUELA, A. JUAN

Study of the 1.25Cr-1Mo-0.25V steel microstructure after a carburization phenomenon

MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING; Lugar: Amsterdam; Año: 2010 vol. 527 p. 5755 - 5760

SIMONETTI S, D. REY SARAVIA, BRIZUELA G, JUAN A.

COMPARATIVE STUDY OF H-ATOM LOCATION, ELECTRONIC AND CHEMICAL BONDING IN IDEAL AND VACANCY CONTAINING- FCC IRON

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY; Lugar: Amterdam; Año: 2009 vol. 34 p. 8302 - 8307

P. JASEN, E. GONZALEZ, R. LUNA, A. JUAN, G. BRIZUELA

The hydrogen effect in the electronic structure and bonding of the B2 FeAl alloy with a Fe vacancy

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY; Lugar: Amsterdam; Año: 2009 vol. 34 p. 9591 - 9595

SIMONETTI S, BRIZUELA G, JUAN A.

A computational study of hydrogen embrittlement phenomena in an iron nickel based alloy

MATERIALS SCIENCE-POLAND; Lugar: Wroclaw, Polonia; Año: 2009 vol. 27 p. 595 - 601

GERMAN E., LOPEZ CORRAL I., A., JUAN, BRIZUELA G

A theoretical study of cyclopentene (c-C5H8) dehydrogenation to cyclopentadienyl anion (c-C5H5) on Ni (111)

JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL; Lugar: Amsterdam; Año: 2009 vol. 314 p. 28 - 34

E.A.GONZALEZ,P.V.JASEN, R.LUNA, P.BECHTHOLD, A.JUAN, G.BRIZUELA

The changes in the electronic structure of B2FeAl alloy with a Fe antisite and absorbed hydrogen

PHYSICA B - CONDENSED MATTER; Lugar: Amsterdam; Año: 2009 vol. 404 p. 4216 - 4220

ESTELA A. GONZÁLEZ; PAULA V. JASEN; JORGE PIERINI; GRACIELA BRIZUELA; ALFREDO JUAN

The co-adsorption of benzene and CO on Co(0001)

SURFACE REVIEW AND LETTERS; Lugar: Singapore; Año: 2009 vol. 16 p. 749 - 755

E. GERMÁN, S. SIMONETTI, E. PRONSATO, A. JUAN, G. BRIZUELA

c-C5H5 on a Ni(1 1 1) surface: Theoretical study of the adsorption, electronic structure and bonding

APPLIED SURFACE SCIENCE; Lugar: Amsterdam; Año: 2008 vol. 254 p. 5831 - 5836

S. SIMONETTI, L. MORO, G. BRIZUELA, A. JUAN

A computational study of the carburization phenomena in a Fe–Ni alloy

JOURNAL OF PHYSICS - D (APPLIED PHYSICS); Lugar: Londres; Año: 2008 vol. 41 p. 125006 - 125013

L. MORO, G. GONZALEZ, G. BRIZUELA, A. JUAN, S. SIMONETTI

Influence of chromium and vanadium in the mechanical resistance of steels

MATERIALS CHEMISTRY AND PHYSICS; Lugar: Amsterdam; Año: 2008 vol. 109 p. 212 - 216

J.M. MARCHETTI, E. GONZÁLEZ, P. JASEN, G. BRIZUELA, A. JUAN

HYDROGEN ADSORPTION AND DIFFUSION ON A Pt(111) CLUSTER

SURFACE REVIEW AND LETTERS; Lugar: Singapopre; Año: 2008 vol. 15 p. 319 - 327

E. GERMÁN, I. LÓPEZ CORRAL, A. JUAN, , G. BRIZUELA

A bonding study of cyclopentene (c-C5H8) adsorption on Ni(1 1 1) surface

JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL; Lugar: Amsterdam; Año: 2008 vol. 290 p. 23 - 29

S. SIMONETTI, A. JUAN, G. BRIZUELA

COMPARATIVE STUDY OF Fe–C–H INTERACTION NEAR LINE AND POINT DEFECTS IN IRON STRUCTURES

SURFACE REVIEW AND LETTERS; Lugar: Singapore; Año: 2008 vol. 15 p. 221 - 226

S. SIMONETTI, A. JUAN, G. BRIZUELA

Computational study of the C–C interaction in the bcc Fe(001) inner plane containing a vacancy

Materials Science-Poland; Lugar: Varsovia; Año: 2007 vol. 25 p. 885 - 898

PAULA V. JASEN, ESTELA A. GONZÁLEZ, GRACIELA BRIZUELA, OSCAR A. NAGEL, GUSTAVO A. GONZÁLEZ, ALFREDO JUAN

A theoretical study of the electronic structure and bonding of the monoclinic phase of Mg2NiH4

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY; Lugar: Amsterdam; Año: 2007 vol. 32 p. 4943 - 4948

S. SIMONETTI, D. DAMIANI, A. JUAN, G. BRIZUELA

THE ADSORPTION AND BONDING OF H2S ON THE alpha-FeOOH(110) SURFACE

SURFACE REVIEW AND LETTERS; Lugar: Singapore; Año: 2007 vol. 14 p. 209 - 217

ESTELA A. GONZÁLEZ, PAULA V. JASEN, GRACIELA BRIZUELA, ALFREDO JUAN AND RISTO NIEMINEN

The effect of interstitial hydrogen on the electronic structure of the B2 FeAl alloy

PHYSICA STATUS SOLIDI B-BASIC RESEARCH; Lugar: Weinheim, Germany; Año: 2007 vol. 244 p. 3684 - 3694

S. SIMONETTI, P. JASEN, E. GONZALEZ, A. JUAN, G. BRIZUELA

A bonding study of c-C5H8 adsorption on Pt(111)

APPLIED SURFACE SCIENCE; Lugar: Amsterdam; Año: 2006 vol. 252 p. 7515 - 7522

PAULA V. JASEN, ESTELA A. GONZALEZ, ALFREDO JUAN, GRACIELA BRIZUELA

Benzene and NO on a Ru(0 0 1) surface:Electronic structure and bonding

APPLIED SURFACE SCIENCE; Lugar: Amsterdam; Año: 2006 vol. 252 p. 2108 - 2114

S. SIMONETTI, D. DAMIANI, G. BRIZUELA AND A. JUAN

SULFUR ADSORPTION ON THE GOETHITE (110) SURFACE

SURFACE REVIEW AND LETTERS; Lugar: Singapore; Año: 2006 vol. 13 p. 387 - 395

S. SIMONETTI, L. MORO, G. BRIZUELA, A JUAN

The interaction of carbon and hydrogen in a -Fe divacancy

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY; Lugar: Amsterdam; Año: 2006 vol. 31 p. 1318 - 1325

SIMONETTI, S.; PRONSATO, M.E.; BRIZUELA, G.; JUAN, A.

The C-C pair in the vicinity of a bcc Fe bulk vacancy: Electronic structure and bonding

PHYSICA STATUS SOLIDI B-BASIC RESEARCH; Año: 2006 vol. 244 p. 610 - 618

S. SIMONETTI, C. PISTONESI, A. JUAN, G. BRIZUELA

The multiple hydrogen location near an alpha-Fe vacancy

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS; Lugar: Amsterdam. Netherlands; Año: 2005 p. 1240 - 1246

A. JUAN, L. MORO, S. GESARI, G. BRIZUELA

The electronic structure and behavior in dislocated BCC iron

LATIN AMERICAN APPLIED RESEARCH; Lugar: Bahia Blanca. Argentina; Año: 2005

S. SIMONETTI, G. BRIZUELA

First steps in the adsorption of C5H8 on Pt(111)

International Journal of Chemical Reactor Engineering; Año: 2005 vol. 3 p. 1 - 14

G. BRIZUELA, S. SIMONETTI, E. PRONSATO, A.JUAN

The adsorption of methycyclopentane on Pt(111)

SURFACE SCIENCE; Lugar: AMSTERDAM, NETHERLANDS; Año: 2004 p. 11 - 21

S. SIMONETTI, L. MORO, N.E. GONZALEZ, G. BRIZUELA, A. JUAN

Quantum chemical study of C and H location in an fcc stacking fault

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY; Lugar: Amsterdam. Netherlands; Año: 2004 p. 649 - 658

P.V. JASEN, G. BRIZUELA, Z. PADÍN, E. A. GONZALEZ, A. JUAN

Benzene and carbon monoxide co-adsorption on Pt(111). A theoretical study.

APPLIED SURFACE SCIENCE; Año: 2004 p. 394 - 405