TOBÓN, LESLIE L. ALFONSO; BRANDA, MARÍA M.

Explicit solvation effects on low-index Fe surfaces and small particles as adsorbents of Arsenic species: a DFT study

THEORETICAL CHEMISTRY ACCOUNTS; Año: 2021 vol. 140

DIEGO M.A. GUÉRIN; AYELEN DIGILIO; MARIA M. BRANDA

Dimeric rhodopsin R135L mutant-transducin complex sheds light on retinitis pigmentosa misfunctions

JOURNAL OF PHYSICAL CHEMISTRY B - (Print); Año: 2021 vol. 125 p. 12958 - 12971

ALFONSO TOBÓN, LESLIE L.; BRANDA, MARÍA M.

Predicting the adsorption capacity of iron nanoparticles with metallic impurities (Cu, Ni and Pd) for arsenic removal: a DFT study

ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY; Año: 2020 vol. 26 p. 127 - 139

ALFONSO TOBÓN, LESLIE L.; FUENTE, SILVIA; BRANDA, MARÍA M.

Electronic and magnetic properties of the adsorption of As harmful species on zero-valent Fe surfaces, clusters and nanoparticules

APPLIED SURFACE SCIENCE; Año: 2019 vol. 465 p. 715 - 723

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

REIMERS, WALTER; ZUBIETA, CAROLINA; BALTANÁS, MIGUEL ANGEL; BRANDA, MARÍA MARTA

A DFT approach for methanol synthesis via hydrogenation of CO on gallia, ceria and ZnO surfaces

APPLIED SURFACE SCIENCE; Año: 2018 vol. 436 p. 1003 - 1017

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; Año: 2018 vol. 14

W. G. REIMERS; M.M. BRANDA

Methanol decomposition on low index and stepped CeO2 surfaces from GGA+U

APPLIED SURFACE SCIENCE; Lugar: Amsterdam; Año: 2017 vol. 394 p. 509 - 518

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

Evaluating the size of Fe nanoparticles for ammonia adsorption and dehydrogenation

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

B. PASCUCCI; G.S. OTERO; P.G. BELELLI; F. ILLAS; M.M. BRANDA

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. 1 - 11

W. G. REIMERS; M.A. BALTANÁS; M.M. BRANDA

CO, CO2 and H2 adsorption on ZnO, CeO2 and ZnO/CeO2 surfaces: DFT simulations

JOURNAL OF MOLECULAR MODELING - (Print); Lugar: Berlin; Año: 2014 vol. 20 p. 1 - 10

W.G. REIMERS; M.A. BALTANÁS; M. M. BRANDA

Theoretical study on the reactivity of the surface of pure oxides: the influence of the support and oxygen vacancies

APPLIED SURFACE SCIENCE; Lugar: Amsterdam; Año: 2013 vol. 274 p. 1 - 6

R. M. FERULLO; M. M. BRANDA; F. ILLAS

Structure and stability of acrolein and allyl alcohol networks on Ag(111) from density functional theory based calculations with dispersion corrections

SURFACE SCIENCE; Lugar: Amsterdam; Año: 2013 vol. 617 p. 175 - 182

S.A. FUENTE; M.M. BRANDA; F. ILLAS

Role of step sites on water dissociation on stoichiometric Ceria surfaces

THEORETICAL CHEMISTRY ACCOUNTS; Lugar: Berlin; Año: 2012 vol. 131 p. 1190 - 1197

M. M. BRANDA; R.M. FERULLO; F. ILLAS

Relative Stabilities of Low Index and Stepped CeO2 Surfaces from Hybrid and GGA + U Implementations of Density Functional Theory

JOURNAL OF PHYSICAL CHEMISTRY C; Año: 2011 vol. 115 p. 3716 - 3721

M.M. BRANDA; N.C. HERNANDEZ; J.F. SANZ; F. ILLAS

Density functional theory study of the interaction of Cu, Ag and Au atoms with the regular CeO2 (111) surface

Journal of Physical Chemistry C; Lugar: Washington; Año: 2010 vol. 114 p. 1934 - 1941

R.M. FERULLO; M. M. BRANDA; F. ILLAS

Coverage Dependence of the Structure of Acrolein

J. of Phys. Chem. Lett.; Año: 2010 vol. 1 p. 2546 - 2549

P.G.BELELLI; M.M. BRANDA; G.R. GARDA; R. M. FERULLO; N. J. CASTELLANI

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

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

N.J. CASTELLANI, M.M. BRANDA, K.M. NEYMAN AND F. ILLAS

Density Functional Theory study of the adsorption of Au atom on Cerium oxide: Effect of low-coordinated surface sites

Journal of Physical Chemistry C; Lugar: Washington; Año: 2009 vol. 113 p. 4948 - 4954

M.M. BRANDA, A.H. RODRÍGUEZ, P.G. BELELLI AND N.J. CASTELLANI

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

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

M.M. BRANDA; N.J.CASTELLANI; R. GRAU-CRESPO; N.H. DE LEEUW; N.C. HERNANDEZ; J.F. SANZ; K.M. NEYMAN; F. ILLAS

On the difficulties of present theoretical models to predict the oxidation state of atomic Au adsorbed on regular sites of CeO2(111)

JOURNAL OF CHEMICAL PHYSICS; Lugar: Philadelphia, USA; Año: 2009 vol. 131 p. 1 - 11

S.A. FUENTE, P.G. BELELLI, M.M. BRANDA, R.M. FERULLO, N.J. 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: NORTH-HOLLAND; Año: 2009 vol. 255 p. 7380 - 7384

M.M. BRANDA, C. LOSCHEN, K. M. NEYMAN Y F. ILLAS,

Atomic and electronic structure of cerium oxide stepped model surfaces

JOURNAL OF PHYSICAL CHEMISTRY C; Lugar: Washington; Año: 2008 vol. 112 p. 17643 - 17651

M. M. BRANDA, G. R. GARDA, H. A. RODRIGUEZ AND N. J. CASTELLANI

Methanol decomposition on the Beta-Ga2O3 (100) surface: A DFT approach

APPLIED SURFACE SCIENCE; Lugar: NORTH-HOLLAND; Año: 2007 vol. 254 p. 120 - 124

A.H. RODRÍGUEZ, M.M. BRANDA AND N.J. CASTELLANI

Adsorption of n methanol molecules on MgO(100) with n = 1 to 4: A theoretical study

JOURNAL OF PHYSICAL CHEMISTRY; Lugar: Washington; Año: 2007 vol. 111 p. 10603 - 10609

P.G. BELELLI, R.M. FERULLO, M.M. BRANDA, N.J. CASTELLANI

Theoretical modeling of photocatalytic active species on illuminated TiO2

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

R.M. FERULLO, S.A. FUENTE, M.M. BRANDA, N.J. CASTELLANI

Theoretical study of N2O2 interaction with BaO(100) surface

JOURNAL OF MOLECULAR STRUCTURE THEOCHEM; Año: 2007 vol. 818 p. 57 - 64

A.H. RODRIGUEZ, M.M. BRANDA AND N.J. CASTELLANI

DFT studies of the adsorption and interaction of two methanol molecules on a MgO edge.

JOURNAL OF MOLECULAR STRUCTURE THEOCHEM; Año: 2006 vol. 769 p. 249 - 255

R.M. FERULLO, G.R. GARDA, P.G. BELELLI, M.M. BRANDA AND N.J. CASTELLANI

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

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

MARÍA M. BRANDA, SEBASTIÁN E. COLLINS, NORBERTO J. CASTELLANI, MIGUEL A. BALTANÁS, ADRIAN L. BONIVARDI

Methanol adsorption on the Beta-Ga2O3 surface with oxygen vacancies: Theoretical and experimental approach

JOURNAL OF PHYSICAL CHEMISTRY B; Año: 2006 vol. 110 p. 11847 - 11857

M. M. BRANDA, C. DI VALENTIN AND G. PACCHIONI

NO and NO2 adsorption on terrace, step and corner sites of the BaO surface from DFT calculations

JOURNAL OF PHYSICAL CHEMISTRY B; Lugar: Washington; Año: 2004 vol. 108 p. 4752 - 4760

M. M. BRANDA; R. M. FERULLO; P. G. BELELLI; N. J. CASTELLANI

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

M. M. BRANDA; R. M. FERULLO; P. G. BELELLI; N. J. CASTELLANI

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

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

P.G. BELELLI; M.M. BRANDA; N.J. CASTELLANI

DFT studies of Zirconocene/MAO interaction

JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL; Año: 2003 vol. 192 p. 9 - 24

M.M. BRANDA; N.J. CASTELLANI; S.H. TARULLI; O. V. QUINZANI; E. J. BARAN; R. H. CONTRERAS

DFT study of the electronic structure of Saccharin, Thiosaccharin and their respective ions. Effects of metal

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY; Año: 2002 vol. 89 p. 525 - 534

M. M. BRANDA; J. E. PERALTA; N. J. CASTELLANI; R. H. CONTRERAS

Theoretical study of charge transfer interactions in methanol adsorbed on magnesium oxide

SURFACE SCIENCE; Año: 2002 vol. 504 p. 235 - 243

R. M. FERULLO; M. M. BRANDA; G. R. GARDA; N. J. CASTELLANI

Ab initio study of the isocyanate surface

JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL; Año: 2001 p. 115 - 119

M.M. BRANDA; R.A. MONTANI; N.J. CASTELLANI

The distribution of silanols on the amorphous silica surface:a Monte Carlo simulation

SURFACE SCIENCE; Año: 2000 p. 89 - 94

M.M. BRANDA; N.J. CASTELLANI

A molecular orbital model of dehydration reactions on an

SURFACE SCIENCE; Año: 1997 vol. 393 p. 171 - 178

M.L. FERREIRA; M. MARTA BRANDA; A. JUAN; D.E. DAMIANI

A semi-empirical study on Ziegler Natta catalyst::Concerning the interaction EtInd, ZrCl,/MAO/SiO2

JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL; Año: 1997 vol. 122 p. 51 - 60

M.M. BRANDA; R.A. MONTANI; N.J. CASTELLANI

Monte Carlo simulation of amorphous silica dehydration

SURFACE SCIENCE; Año: 1995 vol. 341 p. 295 - 303

M. M. BRANDA; R. M. FERULLO; N. J. CASTELLANI

Optimización de los parámetros del método EH a partir de cálculos atómicos ab-initio

Anales AFA; Lugar: Tandil; Año: 1990 vol. 2 p. 101 - 103