Maria Elena Grillo

Instituto Venezolano de Investigaciones Científicas — VE

Physics and Astronomy · Physical Sciences

13h-index495citations28works0.02yr avg
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Research Topics

Advanced Chemical Physics Studies(7), Catalytic Processes in Materials Science(6), Zeolite Catalysis and Synthesis(4), Chalcogenide Semiconductor Thin Films(4), Catalysis and Hydrodesulfurization Studies(4)

Publications28 total

First-principles study of oxygen and aluminum defects in β-Si3N4: Compensation and charge trapping
Computational Materials Science·2013· 16 citedOpen Access
Mechanisms for Substrate-Enhanced Growth during the Early Stages of Atomic Layer Deposition of Alumina onto Silicon Nitride Surfaces
Chemistry of Materials·2012· 21 cited
Effect of the environment on the hydroxyl density of α-quartz (1 1 1)
Chemical Physics Letters·2011· 10 cited
First Principles Study of Low Miller Index RuS<sub>2</sub>Surfaces in Hydrotreating Conditions
The Journal of Physical Chemistry C·2009· 23 cited
Long‐term results of early condylar fracture correction: case report
Dental Traumatology·2009· 27 cited
First-Principles Study of Low Miller Index Ni<sub>3</sub>S<sub>2</sub>Surfaces in Hydrotreating Conditions
The Journal of Physical Chemistry B·2009· 19 cited
Surface structure and water adsorption on<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mi mathvariant="normal">Fe</mml:mi><mml:mn>3</mml:mn></mml:msub><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>4</mml:mn></mml:msub><mml:mrow><mml:mo>(</mml:mo><mml:mn>111</mml:mn><mml:mo>)</mml:mo></mml:mrow></mml:mrow></mml:math>: Spin-density functional theory and on-site Coulomb interactions
Physical Review B·2008· 105 citedOpen Access
Electronic control of the stability of rutile- versus corundum-type structures of ruthenium and rhodium oxides
Computational Materials Science·2005· 8 cited
Stability of corundum- versus rutile-type structures of ruthenium and rhodium oxides
Physical Review B·2004· 24 cited
DFT-Rechnungen zur Adsorption und Dissoziation von Wasser auf Fe3O4(111)
Max Planck Digital Library·2004Open Access
Combined Surface Science and Density Functional Theory Approach towards Water Ordered Structures Formation on Magnetite
Max Planck Digital Library·2004Open Access
10. Computational Materials Science with Materials Studio$^{\rlap{\LARGE\(\circ\)}\,\hskip.5pt\raise3pt\hbox{\tiny\rm R}}\,$: Applications in Catalysis
Lecture notes in physics·2004· 15 cited
On the nature of RuS2 HDS active sites: insight from ab initio theory
Journal of Molecular Catalysis A Chemical·2001· 9 cited
Density functional study of the structural and electronic properties of RuS2(111): II. Hydrogenated surfaces
Surface Science·2000· 14 cited
A new concept for the application of linear free energy relationships in catalysis
Journal of Molecular Catalysis A Chemical·2000· 3 cited
Density functional study of the structural and electronic properties of RuS2(111)
Surface Science·1999· 17 cited
Nature of active sites for HDS on RuSe(111): structure and thiophene chimisorption from theoretical studies
HAL (Le Centre pour la Communication Scientifique Directe)·1999
Computer Simulation Study of Aluminum Incorporation in the Microporous Titanosilicate ETS-10
The Journal of Physical Chemistry B·1997· 9 cited
Structure and initial interaction of butane and butane isomers in a PtH-mordenite catalyst
Journal of Molecular Catalysis A Chemical·1997· 4 cited
Computational study of structural and thermal properties of the microporous titanosilicate ETS-10
Studies in surface science and catalysis·1997· 3 cited
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Frequent Co-authors

David S. Coll(4), Philippe Sautet(4), G. Doyen(4), W. Ranke(3), J. Carrazza(3), J. Rodrı́guez(3), G.R. Castro(3), Yosslen Aray(2), Alba B. Vidal(2), David Vega(2), Jesús Rodríguez(2), Simon D. Elliott(2), M.M. Ramı́rez de Agudelo(2), Carsten Menke(2), Michael W. Finnis(1), Catherine Stampfl(1), W. Berndt(1), Giampietro Farronato(1), Lucia Giannini(1), Davide Farronato(1)