MAURO PATRIGNANI; JULIAN JUAN; OSCAR NAGEL; WALTER REIMERS; CARLA ROMINA LUNA; PAULA JASEN

The adsorption of CO and NO on (8,0) SWCNT decorated with transition metals: A DFT study as a possible gas sensor

Powder Technology; Lugar: Amsterdam; Año: 2024 vol. 438 p. 1 - 15

GONZÁLEZ FÁ, A.J.; LUNA, C.R.; MARCHETTI, J.M.; FACCIO, R.; LÓPEZ-CORRAL, I.

Ab-initio study of vacancy-defective aluminium nitride nanosheets as trifluoroacetonitrile gas sensor

APPLIED SURFACE SCIENCE; Año: 2023 vol. 612

GALLEGOS, MARÍA V.; REIMERS, WALTER G.; LUNA, C. ROMINA; DAMONTE, LAURA C.; SAMBETH, JORGE; MARCHETTI, JORGE; JUAN, ALFREDO

Theoretical analysis of Polyethylene terephthalate (PET) adsorption on Co and Mn-doped ZnO (000-1)

Molecular Catalysis; Año: 2022 vol. 531

REIMERS, WALTER G.; GALLEGOS, MARÍA V.; C. ROMINA LUNA; DAMONTE, LAURA C.; SAMBETH J. E.; MARCHETTI JORGE; ALFREDO JUAN

ESTUDIO DFT DE LA ESTABILIDAD DE LA SUPERFICIE POLAR ZNO (000-1)-O DEBIDO A LA PRESENCIA DE METALES DE TRANSICIÓN (CO, MN) COMO DOPANTES

Mecánica Computacional; Año: 2022 vol. 39 p. 1361 - 1368

LUNA, CARLA ROMINA; REIMERS, WALTER GUILLERMO; AVENA, MARCELO JAVIER; JUAN, ALFREDO

Theoretical study of the octahedral substitution effect in delaminated pyrophyllite: physicochemical properties and applications

PHYSICAL CHEMISTRY CHEMICAL PHYSICS; Año: 2021 vol. 23 p. 14601 - 14607

GAZTAÑAGA, FRANCISCO; SANDOVAL, MARIO G.; LUNA, C. ROMINA; JASEN, PAULA V.

Theoretical study about alkali metal adsorption on pristine and defective (8,0) SWCNT: Geometrical, magnetic and electronic changes

APPLIED SURFACE SCIENCE; Año: 2020 vol. 513

MARIA VICTORIA GALLEGOS; LUNA, CARLA ROMINA; MIGUEL PELUSO; LAURA C. DAMONTE; JOPRGE SAMBETH; PAULA JASEN

Effect of Mn in ZnO using DFT Calculations: Magnetic and electronic changes

JOURNAL OF ALLOYS AND COMPOUNDS; Lugar: Amsterdam; Año: 2019 vol. 795 p. 254 - 260

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

GAZTAÑAGA, FRANCISCO; LUNA, C. ROMINA; ORAZI, VALERIA; GONZÁLEZ, ESTELA; FACCIO, RICARDO; JASEN, PAULA

Effects of Native Vacancies on Nb-Doped MgH 2 Using Density Functional Theory Calculations

JOURNAL OF PHYSICAL CHEMISTRY C; Año: 2018 vol. 122 p. 27955 - 27962

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; Lugar: Washington; Año: 2017

AMBRUSI, RUBEN E.; LUNA, C. ROMINA; SANDOVAL, MARIO G.; BECHTHOLD, PABLO; PRONSATO, M. ESTELA; JUAN, ALFREDO

Rhodium clustering process on defective (8,0) SWCNT: Analysis of chemical and physical properties using density functional theory

APPLIED SURFACE SCIENCE; Año: 2017 vol. 425 p. 823 - 832

GAZTAÑAGA, F.; LUNA, CARLA R.; SANDOVAL, M.; MACCHI, C.; JASEN, P.

Geometric, Electronic, and Magnetic Properties of MgH2: Influence of Charged Defects

JOURNAL OF PHYSICAL CHEMISTRY C; Año: 2016 vol. 120 p. 22844 - 22851

MERLINO, A. ROBINA; LUNA, C.R.; JUAN, A.; PRONSATO, M.E.

A DFT study of hydrogen storage in Zr(Cr0.5Ni0.5)2 Laves phase

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY; Año: 2016 vol. 41 p. 2700 - 2710

AMBRUSI, RUBÉN E.; LUNA, C. ROMINA; JUAN, ALFREDO; PRONSATO, MARÍA E.

DFT study of Rh-decorated pristine, B-doped and vacancy defected graphene for hydrogen adsorption

RSC Advances; Año: 2016 vol. 6 p. 83926 - 83941

C. R. LUNA; V. VERDINELLI; E. GERMÁN; H. SEITZ; C. PISTONESI; M. A. VOLPE; P. JASEN

Hydrogen Adsorption and Associated Electronic and Magnetic Properties of Rh-Decorated (8,0) Carbon Nanotubes Using Density Functional Theory

JOURNAL OF PHYSICAL CHEMISTRY C; Lugar: Washington; Año: 2015 vol. 119 p. 13238 - 13247

H. SEITZ; C. R. LUNA; A. JUAN; G. BRIZUELA; B. IRIGOYEN

Propylene Adsorption On a Nonstoichiometric VSbO4(110) Surface

JOURNAL OF PHYSICAL CHEMISTRY C; Lugar: Washington; Año: 2015

S. PIRILLO; C. R. LUNA; I. LOPEZ CORRAL; A. JUAN; M. AVENA

Geometrical and Electronic Properties of Hydrated Sodiumand Tetracycline Montmorillonite from DFT Calculations

JOURNAL OF PHYSICAL CHEMISTRY C; Lugar: Washington; Año: 2015 vol. 28 p. 16082 - 16088

E. GERMÁN; C. R. LUNA; J. MARCHETI; P. JASEN; C. MACCHI; A. JUAN

A DFT study of dopant (Zr, Nb) and vacancies on the dehydrogenation on MgH2 (001) surface

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY; Lugar: Amsterdam; Año: 2014 vol. 39 p. 1732 - 1739

V. VERDINELLI; E. GERMÁN; C. R. LUNA; J. MARCHETTI; M. A. VOLPE; A. JUAN

A theoretical study of hydrogen adsorption on Ru-decorated (8,0) single-walled carbon nanotube

JOURNAL OF PHYSICAL CHEMISTRY C; Lugar: Washington; Año: 2014 vol. 118 p. 27672 - 27680

E. GERMÁN; V. VERDINELLI; C. R. LUNA; A. JUAN; D. SHOLL

A Theoretical Study of the Effect of -Zr, -Nb Doped and Vacancy-like Defects on H Desorption on MgH2 (110) Surface

JOURNAL OF PHYSICAL CHEMISTRY C; Lugar: Washington; Año: 2014 vol. 118 p. 4231 - 4237

C. R. LUNA; E. GERMÁN; C. MACCHI; A. JUAN; A. SOMOZA

On the perfect MgH2(Nb,Zr) systems and the influence of vacancy-like defects on their structural properties. A self-consistent first principle calculations study of the electron and positron parameters

JOURNAL OF ALLOYS AND COMPOUNDS; Lugar: Amsterdam; Año: 2013 vol. 556 p. 188 - 197

C. R. LUNA; C. MACCHI; A. JUAN; A. SOMOZA

Vacancy clustering in pure metals: some first principle calculations of positron lifetimes and momentum distributions

journal of physics: Conference Series; Lugar: London; Año: 2013 vol. 443 p. 1 - 4

C. LUNA; C. MACCHI; A. JUAN; A. SOMOZA

Electronic and bonding properties of MgH2-Nb containing vacancies

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY; Lugar: Amsterdam; Año: 2010 vol. 35 p. 12421 - 21427

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

The changes in the electonic structure of B2 FeAl alloy with a Fe antisite and absorbed hydrogen

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

PAULA V. JASEN; ESTELA A. GONZÁLEZ; ROMINA LUNA; GRACIELA BRIZUELA; ALFREDO JUAN

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

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

ESTELA GONZALEZ; PAULA JASEN; CARLA LUNA; ALFREDO JUAN

Adsorption of hydrogen on beta-Ga2O3(100) a theoretical study

SURFACE REVIEW AND LETTERS; Año: 2007 vol. 14 p. 79 - 86