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1983 …2019
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Research Output 1983 2019

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2016
6 Citations (Scopus)

Surface on Surface. Survey of the Monolayer Gold-Graphene Interaction from Au12 and PAH via Relativistic DFT Calculations

Muñoz-Castro, A., Gomez, T., Carey, D. M. L., Miranda-Rojas, S., Mendizabal, F., Zagal, J. H. & Arratia-Perez, R., 21 Apr 2016, In : Journal of Physical Chemistry C. 120, 13, p. 7358-7364 7 p.

Research output: Contribution to journalArticle

Graphite
Hydrocarbons
Discrete Fourier transforms
Gold
Graphene
10 Citations (Scopus)

Theoretical and experimental characterization of a novel pyridine benzimidazole: Suitability for fluorescence staining in cells and antimicrobial properties

Carreño, A., Gacitúa, M., Fuentes, J. A., Páez-Hernández, D., Araneda, C., Chávez, I., Soto-Arriaza, M., Manríquez, J. M., Polanco, R., Mora, G. C., Otero, C., Swords, W. B. & Arratia-Pérez, R., 1 Jan 2016, In : New Journal of Chemistry. 40, 3, p. 2362-2375 14 p.

Research output: Contribution to journalArticle

Pyridine
Yeast
Fluorescence
Candida
Acetonitrile
3 Citations (Scopus)

Theoretical exploration of seleno and tellurophenols as promising alternatives to sulfur ligands for anchoring to gold (111) materials

Miranda-Rojas, S., Salazar-Molina, R., Kästner, J., Arratia-Pérez, R. & Mendizábal, F., 2016, In : RSC Advances. 6, 6, p. 4458-4468 11 p.

Research output: Contribution to journalArticle

Sulfur
Gold
Ligands
Tellurium
Selenium
2015
6 Citations (Scopus)
Lanthanoid Series Elements
Excitation energy
Wave functions
wave functions
ligands

Computational study of organo-cesium complexes and the possibility of lanthanide/actinide ions substitution

Rabanal-León, W. A., Martinez-Ariza, G., Roberts, S. A., Hulme, C. & Arratia-Pérez, R., 16 Nov 2015, In : Chemical Physics Letters. 641, p. 181-186 6 p.

Research output: Contribution to journalArticle

Actinoid Series Elements
Lanthanoid Series Elements
Cesium
cesium
Substitution reactions
14 Citations (Scopus)

Experimental and theoretical studies of the ancillary ligand (E)-2-((3-amino-pyridin-4-ylimino)-methyl)-4,6-di-tert-butylphenol in the rhenium(i) core

Carreño, A., Gacitua, M., Schott, E., Zarate, X., Manriquez, J. M., Preite, M., Ladeira, S., Castel, A., Pizarro, N., Vega, A., Chavez, I. & Arratia-Perez, R., 1 Jul 2015, In : New Journal of Chemistry. 39, 7, p. 5725-5734 10 p.

Research output: Contribution to journalArticle

Rhenium
Ligands
Carbon Monoxide
Electrons
Hydrogen bonds
3 Citations (Scopus)

Exploring the nature of the excitation energies in [Re63-Q8)X6]4- clusters: A relativistic approach

Rabanal-León, W. A., Murillo-López, J. A., Páez-Hernández, D. & Arratia-Pérez, R., 21 Jul 2015, In : Physical Chemistry Chemical Physics. 17, 27, p. 17611-17617 7 p.

Research output: Contribution to journalArticle

Excitation energy
Ligands
ligands
excitation
Substitution reactions
12 Citations (Scopus)

Interaction of LD14 and TiO2 in dye-sensitized solar-cells (DSSC): A density functional theory study

Mendizabal, F., Lopéz, A., Arratia-Pérez, R. & Zapata-Torres, G., 15 Oct 2015, In : Computational and Theoretical Chemistry. 1070, p. 117-125 9 p.

Research output: Contribution to journalArticle

Electron injection
Density functional theory
Coloring Agents
Cell Count
solar cells
9 Citations (Scopus)

Interaction of YD2 and TiO2 in dye-sensitized solar cells (DSSCs): a density functional theory study

Mendizabal, F., Lopéz, A., Arratia-Pérez, R., Inostroza, N. & Linares-Flores, C., 14 Sep 2015, In : Journal of Molecular Modeling. 21, 9, 226.

Research output: Contribution to journalArticle

Density functional theory
Electron injection
solar cells
dyes
density functional theory
9 Citations (Scopus)

New Insights into Re3(μ-Cl)3Cl6 Aromaticity. Evidence of σ- and π-Diatropicity

Vásquez-Espinal, A., Pino-Rios, R., Alvarez-Thon, L., Rabanal-León, W. A., Torres-Vega, J. J., Arratia-Perez, R. & Tiznado, W., 7 Oct 2015, In : Journal of Physical Chemistry Letters. 6, 21, p. 4326-4330 5 p.

Research output: Contribution to journalArticle

Induced currents
Current density
Magnetic fields
current density
perturbation
13 Citations (Scopus)

Spectral, theoretical characterization and antifungal properties of two phenol derivative Schiff bases with an intramolecular hydrogen bond

Carreño, A., Gacitúa, M., Páez-Hernández, D., Polanco, R., Preite, M., Fuentes, J. A., Mora, G. C., Chávez, I. & Arratia-Pérez, R., 22 Jul 2015, In : New Journal of Chemistry. 39, 10, p. 7822-7831 10 p.

Research output: Contribution to journalArticle

Schiff Bases
Phenol
Isomers
Phenols
Hydrogen bonds
7 Citations (Scopus)

Substituents role in zinc phthalocyanine derivatives used as dye-sensitized solar cells. A theoretical study using Density Functional Theory

Linares-Flores, C., Mendizabal, F., Arratia-Pérez, R., Inostroza, N. & Orellana, C., 16 Oct 2015, In : Chemical Physics Letters. 639, p. 172-177 6 p.

Research output: Contribution to journalArticle

Density functional theory
zinc
solar cells
dyes
density functional theory
4 Citations (Scopus)

Thermal Fluctuations on Förster Resonance Energy Transfer in Dyadic Solar Cell Sensitizers: A Combined Ab Initio Molecular Dynamics and TDDFT Investigation

Urzúa-Leiva, R. A., Rampino, S., Arratia-Perez, R., Mosconi, E., Pastore, M. & Angelis, F. D., 23 Jul 2015, In : Journal of Physical Chemistry C. 119, 29, p. 16490-16499 10 p.

Research output: Contribution to journalArticle

dyadics
Energy transfer
Molecular dynamics
Solar cells
solar cells
9 Citations (Scopus)
Actinoid Series Elements
Carbon Monoxide
Chromophores
Optical properties
Chemical bonds
14 Citations (Scopus)

The Synthesis of Stable, Complex Organocesium Tetramic Acids through the Ugi Reaction and Cesium-Carbonate-Promoted Cascades

Martinez-Ariza, G., Ayaz, M., Roberts, S. A., Rabanal-Leõn, W. A., Arratia-Pérez, R. & Hulme, C., 1 Sep 2015, In : Angewandte Chemie - International Edition. 54, 40, p. 11672-11676 5 p.

Research output: Contribution to journalArticle

Cesium
Carbonates
Acids
Organometallics
Discrete Fourier transforms
2014
7 Citations (Scopus)
Lanthanoid Series Elements
antennas
Optical properties
Antennas
optical properties
16 Citations (Scopus)

Direct spectroscopic evidence for constituent heteroatoms enhancing charge recombination at a TiO2-ruthenium dye interface

Hu, K., Severin, H. A., Koivisto, B. D., Robson, K. C. D., Schott, E., Arratia-Perez, R., Meyer, G. J. & Berlinguette, C. P., 31 Jul 2014, In : Journal of Physical Chemistry C. 118, 30, p. 17079-17089 11 p.

Research output: Contribution to journalArticle

Ruthenium
photovoltages
ruthenium
Rate constants
Chalcogens
10 Citations (Scopus)

Electron transfer from the benzophenone triplet excited state directs the photochemical synthesis of gold nanoparticles

McTiernan, C. D., Alarcon, E. I., Hallett-Tapley, G. L., Murillo-Lopez, J., Arratia-Perez, R., Netto-Ferreira, J. C. & Scaiano, J. C., 2014, In : Photochemical and Photobiological Sciences. 13, 2, p. 149-153 5 p.

Research output: Contribution to journalArticle

Excited states
Gold
electron transfer
routes
gold
40 Citations (Scopus)

Intramolecular and lateral intermolecular hole transfer at the sensitized TiO2 interface

Hu, K., Robson, K. C. D., Beauvilliers, E. E., Schott, E., Zarate, X., Arratia-Perez, R., Berlinguette, C. P. & Meyer, G. J., 22 Jan 2014, In : Journal of the American Chemical Society. 136, 3, p. 1034-1046 13 p.

Research output: Contribution to journalArticle

Light
Excited states
Injections
Ruthenium Compounds
Ruthenium compounds
6 Citations (Scopus)

New mono and bimetallic iron complexes derived from partially methylated s-indacene. Evidence of a trinuclear iron s-indacene complex

Morales-Verdejo, C., Martínez-Díaz, I., Adams, C., Araneda, J. F., Oehninger, L., Mac-Leod Carey, D., Muñoz-Castro, A., Arratia-Pérez, R., Chávez, I. & Manríquez, J. M., 17 Feb 2014, In : Polyhedron. 69, p. 15-24 10 p.

Research output: Contribution to journalArticle

organometallic polymers
Organometallics
oligomers
Oligomers
Discrete Fourier transforms
1 Citation (Scopus)

Reactivity trends of Fe phthalocyanines confined on graphite electrodes in terms of donor-acceptor intermolecular hardness: Linear versus volcano correlations

Linares-Flores, C., Espinoza-Vergara, J., Zagal, J. H. & Arratia-Perez, R., 20 Oct 2014, In : Chemical Physics Letters. 614, p. 176-180 5 p.

Research output: Contribution to journalArticle

Graphite electrodes
Volcanoes
hydrazine
volcanoes
hardness
9 Citations (Scopus)
Solar cells
Coloring Agents
Dyes
Adsorption
Electron injection
11 Citations (Scopus)

Understanding the influence of terminal ligands on the electronic structure and bonding nature in [Re6(μ3-Q8)]2+ clusters

Rabanal-León, W. A., Murillo-López, J. A., Páez-Hernández, D. & Arratia-Pérez, R., 20 Nov 2014, In : Journal of Physical Chemistry A. 118, 46, p. 11083-11089 7 p.

Research output: Contribution to journalArticle

Electronic structure
electronic structure
Ligands
ligands
molecular clusters
2013
8 Citations (Scopus)

A new heterobimetallic manganese-rhodium carbonyl complex derived from partially alkylated s-indacene

Morales-Verdejo, C., Oehninger, L., Martínez-Díaz, I., Mac-Leod Carey, D., Arratia-Pérez, R., Chávez, I. & Manríquez, J. M., 1 Jan 2013, In : Inorganica Chimica Acta. 394, p. 132-139 8 p.

Research output: Contribution to journalArticle

Rhodium
crack opening displacement
Hexanes
Carbon Monoxide
Manganese
8 Citations (Scopus)

Antenna effect by organometallic chromophores in bimetallic d-f complexes

Ferraro, F., Páez-Hernández, D., Murillo-López, J. A., Muñoz-Castro, A. & Arratia-Pérez, R., 22 Aug 2013, In : Journal of Physical Chemistry A. 117, 33, p. 7847-7854 8 p.

Research output: Contribution to journalArticle

Organometallics
Chromophores
Actinoid Series Elements
chromophores
Absorption spectra
1 Citation (Scopus)

Effects of the peripheral substituents (-NH2, -OH, -CH 3, -H, -C6H5, -Cl, -CO2H and -NO2) on molecular properties of a Ni-Porphyrazine dimers family

Zarate, X., Schott, E. & Arratia-Pérez, R., 13 Feb 2013, In : Polyhedron. 50, 1, p. 131-138 8 p.

Research output: Contribution to journalArticle

molecular properties
Dimers
dimers
methylidyne
reactivity
3 Citations (Scopus)
Coloring Agents
Dyes
Ligands
Ruthenium
Electron transitions
1 Citation (Scopus)

Novel titanocene derived from a partially alkylated s-indacene: Synthesis, characterization and comparative study with its zirconium analog

Oehninger, L., Araneda, J. F., Morales-Verdejo, C., Muñoz-Castro, A., Mac-Leod Carey, D., Adams, C., Arratia-Pérez, R., Rojas, R., Manríquez, J. M. & Chávez, I., 24 Feb 2013, In : Inorganica Chimica Acta. 396, p. 35-39 5 p.

Research output: Contribution to journalArticle

Titanium
Zirconium
Discrete Fourier transforms
Electronic properties
Catalysis

Relativistic-DFT study of the electronic structure, bonding and energetic of the [ref8]- and [uf8]2- ions

Rabanal-León, W. A. & Arratia-Pérez, R., Dec 2013, In : Journal of the Chilean Chemical Society. 58, 4, p. 2020-2024 5 p.

Research output: Contribution to journalArticle

Discrete Fourier transforms
Electronic structure
Ions
Metals
Ligands
2 Citations (Scopus)

Substituents effect on the electronic structure and molecular properties of bis[organohydrazido(2-)] molybdenum(VI) complexes

Schott, E., Zarate, X., MacLeod-Carey, D., Arratia-Perez, R. & Bustos, C., 2013, In : Polyhedron. 61, p. 27-32 6 p.

Research output: Contribution to journalArticle

Molybdenum
molecular properties
Electronic structure
molybdenum
Density functional theory
1 Citation (Scopus)

Theoretical calculations of an osmium molecular switch

Miranda-Barrientos, F., Muñoz-Castro, A., Arratia-Pérez, R. & Carey, D. M., 1 Jan 2013, In : Journal of the Chilean Chemical Society. 58, 4, p. 2110-2113 4 p.

Research output: Contribution to journalArticle

Osmium
Optical properties
Switches
pH sensors
Molecular electronics
14 Citations (Scopus)

Theoretical insights into the adsorption of neutral, radical and anionic thiophenols on gold(111)

Miranda-Rojas, S., Muñoz-Castro, A., Arratia-Pérez, R. & Mendizábal, F., 14 Dec 2013, In : Physical Chemistry Chemical Physics. 15, 46, p. 20363-20370 8 p.

Research output: Contribution to journalArticle

Gold
gold
Adsorption
adsorption
Sulfhydryl Compounds
39 Citations (Scopus)
Coloring Agents
solar cells
dyes
Molecular orbitals
Conduction bands
2012
3 Citations (Scopus)

A new method to radical anions derived from s-Indacene organobimetallic complexes, their ESR characterization

MacLeod Carey, D., Adams, C., Muñoz-Castro, A., Morales-Verdejo, C., Araneda, J. F., Chavez, I., Manríquez, J. M., Castel, A., Rivière, P., Rivière-Baudet, M., Matioszek, D., Septelean, R., Martinez, I. & Arratia-Pérez, R., 30 Sep 2012, In : Inorganica Chimica Acta. 392, p. 154-159 6 p.

Research output: Contribution to journalArticle

Anions
Paramagnetic resonance
Negative ions
anions
Metals
17 Citations (Scopus)

A relativistic study of the electronic and magnetic properties of cerocene and thorocene and its anions

Ferraro, F., Barboza, C. A. & Arratia-Pérez, R., 26 Apr 2012, In : Journal of Physical Chemistry A. 116, 16, p. 4170-4175 6 p.

Research output: Contribution to journalArticle

Electronic properties
Anions
Magnetic properties
Actinoid Series Elements
Thorium
1 Citation (Scopus)
Optical properties
Metals
optical properties
metals
Electronic structure
13 Citations (Scopus)

A TD-DFT basis set and density functional assessment for the calculation of electronic excitation energies of fluorene

Barboza, C. A., Vazquez, P. A. M., Mac-Leod Carey, D. & Arratia-Perez, R., 15 Oct 2012, In : International Journal of Quantum Chemistry. 112, 20, p. 3434-3438 5 p.

Research output: Contribution to journalArticle

Functional assessment
Excitation energy
Computer aided manufacturing
Discrete Fourier transforms
Optoelectronic devices
2 Citations (Scopus)
Electronic properties
Optical properties
Metals
optical properties
Actinoid Series Elements
2 Citations (Scopus)
Paramagnetic resonance
Charge transfer
Orbits
charge transfer
Hamiltonians

Electronic structure and molecular properties of paramagnetic hexanuclear Tantalum [Ta 6X 12Y 6] 3- (X and y = F, Cl, Br, I) cluster compounds

Schott, E., Zarate, X. & Arratia-Pérez, R., 1 Apr 2012, In : Polyhedron. 36, 1, p. 127-132 6 p.

Research output: Contribution to journalArticle

Tantalum
molecular properties
tantalum
Electronic structure
Ligands
39 Citations (Scopus)

Enhancement of the catalytic activity of fe phthalocyanine for the reduction of O 2 anchored to Au(111) via conjugated self-assembled monolayers of aromatic thiols as compared to Cu phthalocyanine

Ponce, I., Silva, J. F., Oñate, R., Rezende, M. C., Paez, M. A., Zagal, J. H., Pavez, J., Mendizabal, F., Miranda-Rojas, S., Muñoz-Castro, A. & Arratia-Pérez, R., 26 Jul 2012, In : Journal of Physical Chemistry C. 116, 29, p. 15329-15341 13 p.

Research output: Contribution to journalArticle

Self assembled monolayers
Sulfhydryl Compounds
thiols
Gold
catalytic activity
6 Citations (Scopus)

Methylation and the system-size effect over the structural, electronic, magnetic (NICS) and reactive properties of pentalene derivatives

Barboza, C. A., Barboza, E., Arratia-Perez, R. & Carey, D. M. L., 30 Aug 2012, In : Chemical Physics Letters. 545, p. 88-94 7 p.

Research output: Contribution to journalArticle

methylation
Methylation
Derivatives
Potential energy surfaces
Molecules
4 Citations (Scopus)

Photophysical properties of [Cu(binap) 2] + and [Pd(binap) 2] complexes: A theoretical study

Zarate, X., Schott, E., Ramirez-Tagle, R., MacLeod-Carey, D. & Arratia-Pérez, R., 23 Apr 2012, In : Polyhedron. 37, 1, p. 54-59 6 p.

Research output: Contribution to journalArticle

Excited states
Phosphorescence
Ground state
Density functional theory
Luminescence
42 Citations (Scopus)

Quantum dynamical simulations as a tool for predicting photoinjection mechanisms in dye-sensitized TiO 2 solar cells

Oviedo, M. B., Zarate, X., Negre, C. F. A., Schott, E., Arratia-Pérez, R. & Sánchez, C. G., 20 Sep 2012, In : Journal of Physical Chemistry Letters. 3, 18, p. 2548-2555 8 p.

Research output: Contribution to journalArticle

Electron injection
Solar cells
Coloring Agents
Dyes
solar cells
20 Citations (Scopus)

Reactivity of dipyridyl ditellurides with (diphosphine)Pt 0 and 2-pyridyltellurolates with (diphosphine)PtCl 2 and isolation of different structural motifs of platinum(II) complexes

Chauhan, R. S., Kedarnath, G., Wadawale, A., Rheingold, A. L., Muñoz-Castro, A., Arratia-Perez, R. & Jain, V. K., 12 Mar 2012, In : Organometallics. 31, 5, p. 1743-1750 8 p.

Research output: Contribution to journalArticle

Platinum
isolation
platinum
Substitution reactions
reactivity
7 Citations (Scopus)

Relativistic effects in bonding and isomerization energy of the superheavy roentgenium ( 111Rg) cyanide

Muñoz-Castro, A., Carey, D. M. L., Arratia-Perez, R. & Malli, G. L., 30 May 2012, In : Polyhedron. 39, 1, p. 113-117 5 p.

Research output: Contribution to journalArticle

Cyanides
cyanides
relativistic effects
Isomerization
isomerization
31 Citations (Scopus)

Spin-orbit effects on a gold-based superatom: A relativistic Jellium model

Muñoz-Castro, A. & Arratia-Perez, R., 28 Jan 2012, In : Physical Chemistry Chemical Physics. 14, 4, p. 1408-1411 4 p.

Research output: Contribution to journalArticle

Angular momentum
Gold
Orbits
gold
orbits
8 Citations (Scopus)
Coloring Agents
solar cells
dyes
Ruthenium
Electrons
11 Citations (Scopus)

Synthesis of CdTe QDs/single-walled aluminosilicate nanotubes hybrid compound and their antimicrobial activity on bacteria

Geraldo, D. A., Arancibia-Miranda, N., Villagra, N. A., Mora, G. C. & Arratia-Perez, R., 15 Nov 2012, In : Journal of Nanoparticle Research. 14, 12, 1286.

Research output: Contribution to journalArticle

CdTe
Aluminosilicates
Quantum Dots
Nanotubes
Bacteria
4 Citations (Scopus)

The aromaticity of the [Re 3(μ-X) 3X 9] 3- clusters, X = Cl, Br, i

Alvarado-Soto, L., Schott V, E., Zarate, X., Arratia-Pérez, R. & Ramirez-Tagle, R., 30 Aug 2012, In : Chemical Physics Letters. 545, p. 50-53 4 p.

Research output: Contribution to journalArticle

Orbits
Ligands
plots
scalars
orbits