• 1111 Citas
  • 18 Índice H
19942019
Los cambios que haya realizado en Pure se mostrarán aquí próximamente.

Resultado de la investigación 1994 2019

  • 1111 Citas
  • 18 Índice H
  • 60 Article
  • 2 Conference contribution
  • 2 Conference article
2019
1 Cita (Scopus)

(Li6Si5)2–5: The Smallest Cluster-Assembled Materials Based on Aromatic Si5 6− Rings

Yañez, O., Garcia, V., Garza, J., Orellana, W., Vásquez-Espinal, A. & Tiznado, W., 1 ene 2019, (Accepted/In press) En : Chemistry - A European Journal.

Resultado de la investigación: Article

Silicon
Oligomers
Potential energy surfaces
Lithium
Nanostructures

Self-compensation in chlorine-doped CdTe

Orellana, W., Menéndez-Proupin, E. & Flores, M. A., 1 dic 2019, En : Scientific Reports. 9, 1, 9194.

Resultado de la investigación: Article

Acceso abierto
chlorine
cadmium
density functional theory
defects
electronics

Symmetry and thermodynamics of tellurium vacancies in cadmium telluride

Menéndez-Proupin, E., Casanova-Páez, M., Montero-Alejo, A. L., Flores, M. A. & Orellana, W., 1 sep 2019, En : Physica B: Condensed Matter. 568, p. 81-87 7 p.

Resultado de la investigación: Article

Tellurium
Cadmium telluride
cadmium tellurides
Crystal symmetry
tellurium
2018
1 Cita (Scopus)

Accuracy of the Heyd-Scuseria-Ernzerhof hybrid functional to describe many-electron interactions and charge localization in semiconductors

Flores, M. A., Orellana, W. & Menéndez-Proupin, E., 17 oct 2018, En : Physical Review B. 98, 15, 155131.

Resultado de la investigación: Article

Beam plasma interactions
electron scattering
Semiconductor materials
Vacancies
Electrons
8 Citas (Scopus)

Biomimicking vitamin B12. A Co phthalocyanine pyridine axial ligand coordinated catalyst for the oxygen reduction reaction

Riquelme, J., Neira, K., Marco, J. F., Hermosilla-Ibáñez, P., Orellana, W., Zagal, J. H. & Tasca, F., 1 mar 2018, En : Electrochimica Acta. 265, p. 547-555 9 p.

Resultado de la investigación: Article

Vitamins
Vitamin B 12
Pyridine
Ligands
Oxygen

Climbing over the activity volcano correlation by biomimicking Vitamin B12: A co phthalocyanine pyridine axial ligand coordinated catalyst for the reduction of molecular oxygen

Riquelme, J., Neira, K., Marco, J. F., Hcrmosilla, P., Vencgas, D., Orellana, W., Ponce, I., Zagal, J. H. & Tasca, F., 1 ene 2018, ECS Transactions. 12 ed. Electrochemical Society, Inc., Vol. 85. p. 111-121 11 p.

Resultado de la investigación: Conference contribution

Volcanoes
Molecular oxygen
Vitamins
Pyridine
Ligands
2 Citas (Scopus)

Energetics and Electronic Properties of Interstitial Chlorine in CdTe

Orellana, W., Menéndez-Proupin, E. & Flores, M. A., 1 ene 2018, (Accepted/In press) En : Physica Status Solidi (B) Basic Research. 1800219.

Resultado de la investigación: Article

Chlorine
Electronic properties
chlorine
interstitials
Energy barriers
1 Cita (Scopus)

Hydrogen storage on cation-decorated biphenylene carbon and nitrogenated holey graphene

Guerrero-Avilés, R. & Orellana, W., 20 dic 2018, En : International Journal of Hydrogen Energy. 43, 51, p. 22966-22975 10 p.

Resultado de la investigación: Article

Hydrogen storage
Graphene
graphene
Positive ions
cations
2017
5 Citas (Scopus)
Nanopores
Graphite
Molecular dynamics
graphene
Ions
6 Citas (Scopus)

Self-compensation in phosphorus-doped CdTe

Flores, M. A., Orellana, W. & Menendez-Proupin, E., 18 oct 2017, En : Physical Review B. 96, 13

Resultado de la investigación: Article

12 Citas (Scopus)

Sn-doped CdTe as promising intermediate-band photovoltaic material

Flores, M. A., Men�ndez-Proupin, E., Orellana, W. & Peǹa, J. L., 25 ene 2017, En : Journal of Physics D: Applied Physics. 50, 3, 035501.

Resultado de la investigación: Article

Tin
Photoexcitation
Electron transitions
Conduction bands
Discrete Fourier transforms
2016
7 Citas (Scopus)

First-principles DFT+GW study of oxygen-doped CdTe

Flores, M. A., Orellana, W. & Menéndez-Proupin, E., 16 may 2016, En : Physical Review B - Condensed Matter and Materials Physics. 93, 18, 184103.

Resultado de la investigación: Article

Discrete Fourier transforms
Oxygen
interstitials
oxygen
Jahn-Teller effect
8 Citas (Scopus)

First-principles DFT + GW study of the Te antisite in CdTe

Flores, M. A., Orellana, W. & Menéndez-Proupin, E., 1 dic 2016, En : Computational Materials Science. 125, p. 176-182 7 p.

Resultado de la investigación: Article

CdTe
First-principles
Discrete Fourier transforms
Tellurium
Valence bands
2 Citas (Scopus)

Theoretical study of intrinsic defects in CdTe

Menéndez-Proupin, E. & Orellana, W., 2016, En : Journal of Physics: Conference Series. 720, 1, 012031.

Resultado de la investigación: Article

defects
sampling
energy of formation
Brillouin zones
atoms
2015
3 Citas (Scopus)

Hydrogen-induced nanotunnel structure on the C-terminated β-SiC(0 0 1)-c(2 × 2) surface investigated by ab-initio calculations

Rosso, E. F., Baierle, R. J., Orellana, W. & Miwa, R. H., 1 ene 2015, En : Applied Surface Science. 357, p. 1753-1757 5 p.

Resultado de la investigación: Article

Dimers
Hydrogen
Hydrogenation
Surface states
Electronic properties
7 Citas (Scopus)

Insights into the hydrogen dissociation mechanism on lithium edge-decorated carbon rings and graphene nanoribbon

Vásquez-Espinal, A., Pino-Rios, R., Fuentealba, P., Orellana, W. & Tiznado, W., 25 nov 2015, (Accepted/In press) En : International Journal of Hydrogen Energy.

Resultado de la investigación: Article

Nanoribbons
Graphene
graphene
Lithium
lithium
5 Citas (Scopus)
Carbon Nanotubes
Optoelectronic devices
carbon nanotubes
chirality
Chirality
7 Citas (Scopus)

Tellurium vacancy in cadmium telluride revisited: Size effects in the electronic properties

Menéndez-Proupin, E. & Orellana, W., 1 dic 2015, En : Physica Status Solidi (B) Basic Research. 252, 12, p. 2649-2656 8 p.

Resultado de la investigación: Article

Tellurium
Cadmium telluride
cadmium tellurides
tellurium
Electronic properties
2014
11 Citas (Scopus)
Carbon Nanotubes
Graphite
Graphene
Carbon nanotubes
Optical properties
8 Citas (Scopus)
porphyrins
carbon nanotubes
molecules
binding energy
molecular orbitals
2013
79 Citas (Scopus)
Graphite
Graphene
Transition metals
graphene
transition metals
4 Citas (Scopus)
carbon nanotubes
density functional theory
thick films
assembly
dipoles
2012
44 Citas (Scopus)
Carbon Nanotubes
Metals
carbon nanotubes
Oxygen
catalysts
18 Citas (Scopus)
Carbon Nanotubes
Porphyrins
Discrete Fourier transforms
porphyrins
Carbon nanotubes
2011
14 Citas (Scopus)
Carbon Nanotubes
Porphyrins
Single-walled carbon nanotubes (SWCN)
porphyrins
Transition metals
8 Citas (Scopus)

First-principles calculations of the thermal stability of Ti 3SiC2(0001) surfaces

Orellana, W. & Gutiérrez, G., 1 dic 2011, En : Surface Science. 605, 23-24, p. 2087-2091 5 p.

Resultado de la investigación: Article

Thermodynamic stability
thermal stability
Interfacial energy
surface energy
Molecular dynamics
2010
7 Citas (Scopus)

Approximate quantum mechanical method for describing excitations and related properties of finite single-walled carbon nanotubes

Montero-Alejo, A. L., Fuentes, M. E., Menéndez-Proupin, E., Orellana, W., Bunge, C. F., Montero, L. A. & García De La Vega, J. M., 7 jun 2010, En : Physical Review B - Condensed Matter and Materials Physics. 81, 23, 235409.

Resultado de la investigación: Article

Single-walled carbon nanotubes (SWCN)
carbon nanotubes
excitation
Excited states
Nanotubes

Electron transition energies of single-walled carbon nanotubes: Hartree - Fock's CNDOL approaches for describing excitations and related properties

Montero, A. L., Fuentes, M. E., Menéndez, E., Orellana, W., Bunge, C., Montero, L. A. & De La Vega, J. M. G., 2010, Nanotechnology 2010. Vol. 2. p. 560-563 4 p.

Resultado de la investigación: Conference contribution

Single-walled carbon nanotubes (SWCN)
Electron transitions
Excited states
Electron-electron interactions
Hamiltonians
12 Citas (Scopus)
Carbon Nanotubes
Porphyrins
Single-walled carbon nanotubes (SWCN)
porphyrins
Carbon nanotubes
2009
16 Citas (Scopus)
Carbon Nanotubes
Carbon nanotubes
carbon nanotubes
Defects
Molecules
2008
3 Citas (Scopus)
adatoms
Density functional theory
Adatoms
Iron
wire
7 Citas (Scopus)
carbon nanotubes
dimers
adsorption
covalent bonds
binding energy
2007
2 Citas (Scopus)

A theoretical study of Fe adsorption along Bi-nanolines on the H/Si(0 0 1) surface

Miwa, R. H., Orellana, W. & Srivastava, G. P., 31 oct 2007, En : Applied Surface Science. 254, 1 SPEC. ISS., p. 96-98 3 p.

Resultado de la investigación: Article

Adatoms
adatoms
Adsorption
adsorption
Atoms
21 Citas (Scopus)

Magnetic properties of Pd atomic clusters from different theoretical approaches

Aguilera-Granja, F., Vega, A., Rogan, J., Orellana, W. & García, G., jul 2007, En : European Physical Journal D. 44, 1, p. 125-131 7 p.

Resultado de la investigación: Article

atomic clusters
magnetic properties
electronic structure
pseudopotentials
transition metals
36 Citas (Scopus)

Stability and electronic properties of vacancies and antisites in B C2 N nanotubes

Rossato, J., Baierle, R. J. & Orellana, W., 1 jun 2007, En : Physical Review B - Condensed Matter and Materials Physics. 75, 23, 235401.

Resultado de la investigación: Article

Electronic properties
Nanotubes
Vacancies
nanotubes
energy of formation
2006
7 Citas (Scopus)

Ab initio study of Ti3Si0.5Ge0.5C2 under pressure

Orellana, W., Gutiérrez, G., Menéndez-Proupin, E., Rogan, J., García, G., Manoun, B. & Saxena, S., 1 sep 2006, En : Journal of Physics and Chemistry of Solids. 67, 9-10, p. 2149-2153 5 p.

Resultado de la investigación: Article

Electronic properties
Local density approximation
bulk modulus
electronics
lattice parameters
34 Citas (Scopus)

Alternative search strategy for minimal energy nanocluster structures: The case of rhodium, palladium, and silver

Rogan, J., García, G., Loyola, C., Orellana, W., Ramírez, R. & Kiwi, M., 2006, En : Journal of Chemical Physics. 125, 21, 214708.

Resultado de la investigación: Article

Rhodium
Nanoclusters
Palladium
nanoclusters
rhodium
18 Citas (Scopus)
Carbon Nanotubes
Density functional theory
Carbon nanotubes
carbon nanotubes
Molecules
13 Citas (Scopus)

Fe adatoms along Bi nanolines on H/Si(001)

Orellana, W. & Miwa, R. H., 2006, En : Applied Physics Letters. 89, 9, 093105.

Resultado de la investigación: Article

adatoms
dimers
anisotropy
electronics
magnetic moments
46 Citas (Scopus)

Structural, electronic and magnetic properties of vacancies in single-walled carbon nanotubes

Orellana, W. & Fuentealba, P., 15 sep 2006, En : Surface Science. 600, 18, p. 4305-4309 5 p.

Resultado de la investigación: Article

Carbon Nanotubes
Single-walled carbon nanotubes (SWCN)
Electronic properties
Vacancies
Structural properties
2005
8 Citas (Scopus)

Carbon nanotube adsorbed on hydrogenated Si(0 0 1) surfaces

Miwa, R. H., Orellana, W. & Fazzio, A., 15 may 2005, En : Applied Surface Science. 244, 1-4, p. 124-128 5 p.

Resultado de la investigación: Conference article

Carbon Nanotubes
Carbon nanotubes
carbon nanotubes
Electronic properties
Semiconductor junctions
5 Citas (Scopus)

Oxygen-induced atomic desorptions in oxynitrides: Density functional calculations

Orellana, W., Da Silva, A. J. R. & Fazzio, A., 15 nov 2005, En : Physical Review B - Condensed Matter and Materials Physics. 72, 20, 205316.

Resultado de la investigación: Article

oxynitrides
Density functional theory
Desorption
desorption
Oxygen
57 Citas (Scopus)

Small Pd clusters: A comparison of phenomenological and ab initio approaches

Rogan, J., García, G., Valdivia, J. A., Orellana, W., Romero, A. H., Ramírez, R. & Kiwi, M., 15 sep 2005, En : Physical Review B - Condensed Matter and Materials Physics. 72, 11, 115421.

Resultado de la investigación: Article

Genetic algorithms
Geometry
genetic algorithms
energy
indication
33 Citas (Scopus)

Substrate-dependent electronic properties of an armchair carbon nanotube adsorbed on H/Si(001)

Miwa, R. H., Orellana, W. & Fazzio, A., 23 may 2005, En : Applied Physics Letters. 86, 21, p. 1-3 3 p., 213111.

Resultado de la investigación: Article

carbon nanotubes
electronics
adsorption
semiconductor junctions
preserving
2004
111 Citas (Scopus)

Comparative study of defect energetics in HfO2 and SiO 2

Scopel, W. L., Da Silva, A. J. R., Orellana, W. & Fazzio, A., 1 mar 2004, En : Applied Physics Letters. 84, 9, p. 1492-1494 3 p.

Resultado de la investigación: Article

defects
silicates
hafnium oxides
quartz
oxygen
18 Citas (Scopus)

Diffusion-reaction mechanisms of nitriding species in SiO2

Orellana, W., Da Silva, A. J. R. & Fazzio, A., 1 sep 2004, En : Physical Review B - Condensed Matter and Materials Physics. 70, 12

Resultado de la investigación: Article

nitriding
Nitriding
Quartz
Nitridation
Nitrogen oxides
12 Citas (Scopus)

Energetic of nitrogen incorporation reactions in SiO2

Orellana, W., 9 feb 2004, En : Applied Physics Letters. 84, 6, p. 933-935 3 p.

Resultado de la investigación: Article

nitrogen
density functional theory
orbitals
molecules
energy
18 Citas (Scopus)

Stability and electronic properties of carbon nanotubes adsorbed on Si(0 0 1)

Orellana, W., Miwa, R. H. & Fazzio, A., 20 sep 2004, En : Surface Science. 566-568, 1-3 PART 2, p. 728-732 5 p.

Resultado de la investigación: Conference article

Carbon Nanotubes
Electronic properties
Carbon nanotubes
carbon nanotubes
electronics
2003
53 Citas (Scopus)

First-Principles Calculations of Carbon Nanotubes Adsorbed on Si(001)

Orellana, W., Miwa, R. H. & Fazzio, A., 17 oct 2003, En : Physical Review Letters. 91, 16, p. 1668021-1668024 4 p.

Resultado de la investigación: Article

nanotubes
carbon nanotubes
dimers
adsorption
geometry

Oxidation at the [Formula presented] Interface: Influence of the Spin Degree of Freedom

Orellana, W., da Silva, A. J. R. & Fazzio, A., 1 ene 2003, En : Physical Review Letters. 90, 1, 1 p.

Resultado de la investigación: Article

degrees of freedom
oxidation
interstitials
configurations
linkages