Quantum chemistry in Porphyrins and Phthalocyanines: design of materials and devices for dye-sensitized solar cells and molecular electronics

Cantidad de Tesis dirigidas de Pregrado: 16
Cantidad de Tesis dirigidas de Doctorado: 10 (2 in process)
Cantidad de Postdoctorantes patrocinados: 7

POSTDOC IN THEORETICAL CHEMISTRY

7.- 2021 Project DICYT Postdoctorate USACH-CHILE, Caracterización teórica de procesos de oxidación avanzados. mecanismo de oxidación de colorantes textiles y propiedades de catalizadores modificados basados en dióxido de titanio Position: Responsible Researcher, PostDoc Researcher: Dr. Ricardo Pino Ríos.

6.- 2021-2023 Project FONDECYT Postdoctorate ANID-CHILE, Diseño teórico-computacional de dispositivos espintrónicos moleculares, basados en porfirinas y ftalocianinas metaladas. Responsible Researcher: Dr. Nicolás Montenegro Pohlhammer. Position: Sponsoring Researcher

5.- 2020 Project DICYT Postdoctorate N° 022041CJ, USACH-CHILE, Design of Dyes based in Expanded Porphyrins with Potential Applications in Solar Cells DSSC. Position: Responsible Researcher, PostDoc Researcher: Dr. Merlys Borges Martinez.

4.- 2019 Project DICYT Postdoctorate N° 021941CJ, USACH-CHILE, Quantum Chemical Study of Spintronics and Molecular Electronics Applied to Expanded Porphyrins and Metalled Phthalocyanines. Position: Responsible Researcher, PostDoc Researcher: Dr. Nicolás Montenegro Pohlhammer.

3.- 2019 Project DICYT Postdoctorate N° 021941CJ, USACH-CHILE, Theoretical Study of the Perovskite-TiO2 Junction Stability in APbX3 Perovskite Crystals with MA+, FA+ and AVA+ (A) Anions and Cl-, Br- and I- (X) Halides. Position: Responsible Researcher, PostDoc Researcher: Dr. Rodrigo Urzúa Leiva.

2.- 2018 Project DICYT Postdoctorate N° 021841CJ, USACH-CHILE, Theoretical Study of the Magnetic and Electron Transport Properties in Porphyrins and Metal Phthalocyanines with Potential Applications in Spintronics and Molecular Electronics. Position: Responsible Researcher, PostDoc Researcher: Dr. Nicolás Montenegro Pohlhammer.

1.- 2018-2020 Project FONDECYT Postdoctorate N° 3180119, CONICYT-CHILE, Computational Rational Design of Expanded Porphyrins as Potential Light Collectors for Application in Dyes Sensitized Solar Cells Supported on Titanium Oxide (TiO2). Responsible Researcher: Dr. Ricardo Pino Ríos. Position: Sponsoring Researcher

DOCTORATE IN CHEMISTRY

10.- August 2020- Kevin Granados, VIPO/USACH fellowship, (thesis director: Dr. Gloria Cárdenas-Jirón), Facultad de Química y Biología, Universidad de Santiago de Chile. "Design and Characterization of Metal-Organic Framework (MOF) Materials Based on Zn (II) -Porphyrin / Expanded Porphyrin and C60 Semiconductor with Applications for Electronic Devices". Status: in process.

9.- August 2020- Michael Zambrano, VIPO/USACH fellowship, (thesis director: Dr. Gloria Cárdenas-Jirón), Facultad de Química y Biología, Universidad de Santiago de Chile. "Theoretical Modeling of Visible and Near-Infrared Light Harvesters and Electronic Devices Based on Silicon and Zinc Phthalocyanines with Application to Solar Cells". Status: in process.

8.- June 2016- July 2019 Daniel Zuñiga Núñez, CONICYT fellowship (thesis director: Dr. Gloria Cárdenas-Jirón together to Dr. Alexis Aspée), Facultad de Química y Biología, Universidad de Santiago de Chile. “Theoretical - Experimental Study of Aminocumarines Liposoluble and Amphipathic Fluorescent Probes in Unilamellar Liposomes”. Status: Doctorate obtained.

7.- June 2016- August 2019 Merlys Borges Martínez, CONICYT fellowship (thesis director: Dr. Gloria Cárdenas-Jirón), Facultad de Química y Biología, Universidad de Santiago de Chile. “Theoretical Study of the Electronic Transfer Process in Assemblies Conformed by Porphyrins-Chromophores-TiO2 as Potential Systems for Dye-Sensitized Solar Cells (DSSC)”. Status: Doctorate obtained.

6.- March 2008- December 2012 Luis Cortez Santibañez, CONICYT fellowship (thesis director: Dr. Gloria Cárdenas-Jirón), Facultad de Química y Biología, Universidad de Santiago de Chile. “Theoretical Study of the Interactions in Supramolecular Assemblies of Cationic Porphyrin –Nucleic Acid DNA”. Status: Thesis ended.

5.- March 2009- April 2013 Diego Cortes Arriagada, CONICYT fellowship (thesis director: Dr. Gloria Cárdenas-Jirón), Facultad de Química y Biología, Universidad de Santiago de Chile. “Theoretical Modelling of the Covalent and Non-Covalent Interactions in Supramolecular Arrays of Cobalt Phthalocyanine and Graphene Model Structures”. Status: Doctorate obtained.

4.- March 2003- March 2008 Mauricio Yañez Sánchez, CONICYT fellowship (thesis director together to Dr. Sergio Moya), Facultad de Química y Biología, Universidad de Santiago de Chile. "Catalytic Properties of Ruthenium Hidrure Complexes with Phosphynic and Polypiridinic Ligands". Status: Doctorate obtained.

3.- March 2002- April 2007, Cristhián Berrios Guiñez, CONICYT fellowship (thesis director together to Dr. Maria Soledad Ureta), Facultad de Química y Biología, Universidad de Santiago de Chile. "Theoretical and Experimental Study of the Chlorophenol Electrooxidation on Electrodes Modified with Nickel Complexes". Status: Doctorate obtained.

2.- March 2000- December 2005, Angel Ríos Escudero, CONICYT fellowship (thesis director together to Dr. Juan Costamagna) Facultad de Química y Biología, Universidad de Santiago de Chile. “Ni(II) and Co(II) Macrocicles derivated of the 2,3-diaminonaftaleno Condensation with Symmetrically Substituted Dicetones. Theoretical Study, Photoactivation and Electroactivation of Carbone Dioxide”. Status: Doctorate obtained.

1.- March 1999- March 2004 Claudia Caro Díaz, CONICYT fellowship, (thesis director together to Dr. José H. Zagal), Facultad de Química y Biología, Universidad de Santiago de Chile. “Quantum Kinetic Model of Charge Transfer for Transition Metal Phthalocyanines”. Status: Doctorate obtained.

DEGREE IN CHEMISTRY

4.- September 2005- September 2006, Franklin Rosales (thesis director: Dr. Gloria Cárdenas-Jirón), Facultad de Química y Biología, Universidad de Santiago de Chile. "Theoretical Hammet like Relationships Applied to the Study of Oxidation Mechanisms by Transition Metal Complexes". Status: Degree obtained.

3.- August 2004- June 2006, Francisco Espinoza (thesis director: Dr. Gloria Cárdenas-Jirón), Facultad de Química y Biología, Universidad de Santiago de Chile. "Theoretical Characterization of Porphyrin Derivatives Used in the Boron Neutron Capture Therapy". Status: Degree obtained.

2.- August 2004- January 2006, Eduardo Parra (thesis director: Dr. Gloria Cárdenas-Jirón), Facultad de Química y Biología, Universidad de Santiago de Chile. "Theoretical Determination of Oxidation and Reduction Potentials in Porphyrin Derivatives of Transition Metal". Status: Degree obtained.

1.- October 2003- December 2004, Carlos Venegas Morán (thesis director: Dr. Gloria Cárdenas-Jirón), Facultad de Química y Biología, Universidad de Santiago de Chile. "Quantum Chemistry Characterization of Porphyrins with Medical Potential Use". Status: Degree obtained.

TEACHER IN CHEMISTRY

3.- March 2012- March 2013 Cristhy Gonzalez Salazar (thesis director: Dr. Gloria Cárdenas-Jirón), Departmento de Quimica, Facultad de Ciencias, Universidad Metropolitana de Ciencias de la Educacion. "Theoretical Exploration by Molecular Dynamics of the Binding Modes of Sapphyrin-DNA". Status: Title obtained.

2.- September 2008- March 2010 Mireya Santander (thesis director: Dr. Gloria Cárdenas-Jirón), Departmento de Química, Facultad de Ciencias, Universidad Metropolitana de Ciencias de la Educación. "Aromaticity Analisis in Porphyrin Based Photosensitizers". Status: Title obtained.

1.- March 2008- March 2009 Diego Cortes Arriagada (thesis director: Dr. Gloria Cárdenas-Jirón), Departmento de Química, Facultad de Ciencias, Universidad Metropolitana de Ciencias de la Educación. "Theoretical Modelling of the Charge Transfer in Chlorophenol Oxidation Upon Tetrasulphonated Nickel Phthalocyanine". Status: Title obtained.

TEACHER IN CHEMISTRY AND BIOLOGY

1.- March 2016-September 2016 Jaime Contreras Vega, (thesis director: Dr. Gloria Cárdenas-Jirón), Facultad de Química y Biología, Universidad de Santiago de Chile. “Elaboración de una Propuesta Didáctica para la Enseñanza y Aprendizaje del Concepto de Configuración Electrónica y Números Cuánticos”. Status: Title obtained.

2.- March 2016-September 2016 José Badillo Luna, (thesis director: Dr. Gloria Cárdenas-Jirón), Facultad de Química y Biología, Universidad de Santiago de Chile. “Proposición de una Estrategia Didáctica para la Enseñanza en Educación Media de los Conceptos Asociados al Funcionamiento de Celdas Solares a través de las TICS”. Status: Title obtained.

CHEMICAL ENGINEERING

6.- October 2014 - July 2015 Mayra Rebolledo Herrera (thesis director Dr. Gloria Cárdenas-Jirón), Escuela de Química, Facultad de Ciencias Naturales, Matemáticas y del Medio Ambiente, Universidad Tecnológica Metropolitana. "Theoretical Study of Chitosan-MethylCellulose Complexes Modified with Anionic Porphyrin with Potential Antimicrobial Properties". Status: Title obtained.

5.- April 2014- July 2015 Yanara Figueroa (thesis director: Dr. Gloria Cárdenas-Jirón), Escuela de Química, Facultad de Ciencias Naturales, Matemáticas y del Medio Ambiente, Universidad Tecnológica Metropolitana. “Computational Assesment of the Effect of Doping in Graphene-Porphyrin Systems on Charge Transfer Properties”. Status: Title obtained.

4.- April 2014- April 2016 Francisco Padilla (thesis director: Dr. Gloria Cárdenas-Jirón), Escuela de Química, Facultad de Ciencias Naturales, Matemáticas y del Medio Ambiente, Universidad Tecnológica Metropolitana. “Theoretical Study of the Functionalization of Porphyrins in Cellulose based Materials and its Effect on Photosensitizing Properties”. Status: Title obtained.

3.- April 2014- August 2015 Eduardo Pacheco (thesis director: Dr. Gloria Cárdenas-Jirón), Escuela de Química, Facultad de Ciencias Naturales, Matemáticas y del Medio Ambiente, Universidad Tecnológica Metropolitana. “Computational Modeling of a Biomimetic Oxidation Catalyst: Hemin supported in Graphene”. Status: Title obtained.

2.- April 2014- August 2015 Cristián Oros (thesis director: Dr. Gloria Cárdenas-Jirón), Escuela de Química, Facultad de Ciencias Naturales, Matemáticas y del Medio Ambiente, Universidad Tecnológica Metropolitana. “Computational Design of Graphene-Porphyrin based Hybrid Materials with Photoelectronic Applications". Status: Title obtained.

1.- December 2011- March 2014 Andy Mella Orellana (thesis director: Dr. Gloria Cárdenas-Jirón), Escuela de Química, Facultad de Ciencias Naturales, Matemáticas y del Medio Ambiente, Universidad Tecnológica Metropolitana. “Docking and Molecular Dynamics Modeling Applied to the Interaction Cationic Porphyrin - DNA Nucleic Acid”. Status: Title obtained.

INDUSTRIAL CHEMISTRY

1.- August 2017 - Cristian Molina Bahamonde (thesis director: Dr. Gloria Cárdenas-Jirón), Escuela de Química, Facultad de Ciencias Naturales, Matemáticas y del Medio Ambiente, Universidad Tecnológica Metropolitana. "Theoretical Investigation of the Photophysical, Redox and Aromaticity Properties of Hexaphyrins and Protonated Derivatives. Application in Solar Cells of Titanium Dioxide". Status: Thesis ended.

Presentaciones en Congresos Nacionales e Internacionales
Número de presentaciones en el periodo 1985-2020: 120 (poster, oral)
Durante los últimos 5 años (2016-2020): 20

1.- 2016 Charge transfer excited states in light-harvesting systems based on porphyrin/smaragdyrin and fullerene/graphene, Tunna Baruah, Rajendra R. Zope, Ember Sikorski, Merlys Borges-Martínez, Gloria I. Cárdenas-Jirón, TLMC2 Segundo Taller Latinoamericano de Materiales de Carbono, 16-18 Noviembre 2016, Termas de Chillan, Chile

2.- 2016 Theoretical study of dyads formed by porphyrin - squaraine as potential dyes for dye-sensitized solar cells, Merlys Borges-Martínez, Raúl Mera-Adasme, Isaac Benkyi, Dage Sundholm, Gloria Cárdenas-Jirón, XLII Congreso de Químicos Teóricos de Expresión Latina, QUITEL, 20-25 Noviembre, 2016, Montevideo, Uruguay

3.- 2016 Tuning the Antenna-Anchoring Moieties in Fluorescein-Porphyrin-based Chromophores in Dye-Sensitized Solar Cells, Mario Saavedra-Torres, Jaime Contreras-Vega, Ramón López, Gloria Cárdenas-Jirón, XLII Congreso de Químicos Teóricos de Expresión Latina, QUITEL, 20-25 Noviembre, 2016, Montevideo, Uruguay

4.- 2016 Functional and Basis Set Benchmark on TD-DFT Absorption Spectra for Porphyrin-Type Molecules, Gloria Cárdenas-Jirón, Mario Saavedra-Torres, Ramón López, XLII Congreso de Químicos Teóricos de Expresión Latina, QUITEL, 20-25 Noviembre, 2016, Montevideo, Uruguay

5.- 2016 Theoretical Interpretation of Unusual Photophysical Properties of Non-Conjugated 7-Aminocoumarin-Chalcones, Daniel Zúñiga, Pablo Barrias, Cristian Tirapegui, Gloria Cárdenas-Jirón, Alexis Aspée, XLII Congreso de Químicos Teóricos de Expresión Latina, QUITEL, 20-25 Noviembre, 2016, Montevideo, Uruguay

6.- 2017 Modulating Charge-Transfer Between Fluorescein-Porphyrin-based Chromophores and TiO2 in Dye-Sensitized Solar Cells, M. Saavedra-Torres, G. Cárdenas-Jirón, R. López, WATOC 2017 - 11th Triennial Congress of the World Association of Theoretical and Computational Chemists, 27 Agosto-1 Septiembre 2017, Munich, Alemania

7.- 2017 Computational Studies of Substituted Porphyrin-Squaraine Dyads as Chromophores for Solar Cells based on TiO2, Merlys Borges-Martínez, Raúl Mera-Adasme, Gloria Cárdenas-Jirón, WATOC 2017 - 11th Triennial Congress of the World Association of Theoretical and Computational Chemists, 27 Agosto-1 Septiembre 2017, Munich, Alemania

8.- 2018 Tuning the Properties of Porphyrins in Dye-Sensitized Solar Cells by using Density Functional Theory, Gloria Cárdenas-Jirón, Merlys Borges-Martinez, Cristian Molina, Ricardo Pino-Ríos, Raúl Mera-Adasme, Ramón López, María Isabel Menéndez, Tunna Baruah, Tenth International Conference on Porphyrins and Phthalocyanines (ICPP-10), 1-6 July 2018, Munich, Alemania (Comunicación oral)

9.- 2018 New Insights of Expanded Porphyrins as Light-Harvesting for Dye Sensitized Solar Cells, Gloria Cárdenas-Jirón, XLIV Congreso de Químicos Teóricos de Expresión Latina, QUITEL, 8-12 Octubre 2018, Santiago, Chile (Conferencia invitada)

10.- 2018 Theoretical Study of Expanded Porphyrins and Its Potential Use in Dye Sensitized Solar Cells (DSSCs), Simone Morales-Lovera, Rodrigo Urzúa-Leiva, Gloria Cárdenas-Jirón, Maria I. Menéndez, Ramón López, XLIV Congreso de Químicos Teóricos de Expresión Latina, QUITEL, 8-12 Octubre 2018, Santiago, Chile

11.- 2018 Theoretical study of isomerization cis-trans of azobenzene derivative. Exploring the rotation versus inversion mechanism, Daniel Zuñiga-Núñez, Italo Orellana, Renato Contreras, Cristian Tirapegui, Alexis Aspee, Gloria Cárdenas-Jirón, XLIV Congreso de Químicos Teóricos de Expresión Latina, QUITEL, 8-12 Octubre 2018, Santiago, Chile

12.- 2018 Improving the photoelectronic properties of Orangarin by tuning its aromaticity: A TD-DFT, magnetically induced current density analysis and Born-Oppenheimmer molecular dynamics study, Ricardo Pino-Rios, William Tiznado, Gloria Cárdenas-Jirón, XLIV Congreso de Químicos Teóricos de Expresión Latina, QUITEL, 8-12 Octubre 2018, Santiago, Chile

13.- 2018 Ab Initio Electronic Transport Properties Study in Metallic Binuclear Naphthoisoamethyrin Complex, Nicolás Montenegro-Pohlhammer, Rodrigo Urzúa-Leiva, Gloria Cárdenas-Jirón, XLIV Congreso de Químicos Teóricos de Expresión Latina, QUITEL, 8-12 Octubre 2018, Santiago, Chile

14.- 2018 Theoretical Investigation of Photophysical, Redox and Aromaticity Properties of Hexaphyrins and Protonated Derivatives. Application in Titanium Dioxide-based Dye Sensitized Solar Cells, Cristian Molina-Bahamondea, Ricardo Pino-Ríos, Gloria Cárdenas-Jirón, XLIV Congreso de Químicos Teóricos de Expresión Latina, QUITEL, 8-12 Octubre 2018, Santiago, Chile

15.- 2018 Theoretical Electronic Transport Study in Free Base and Metallic Expanded, Porphyrins, Merlys Borges-Martínez, Nicolás Montenegro Pohlhammer, Gloria Cárdenas-Jirón, XLIV Congreso de Químicos Teóricos de Expresión Latina, QUITEL, 8-12 Octubre 2018, Santiago, Chile

16.- 2018 Tuning the photosensitization properties of expanded fused/unfused porphyrins, Simone Morales, Rodrigo Urzúa-Leiva, Gloria Cárdenas-Jirón, Maria I. Menéndez, Ramón López, 11th Workshop on Computational Chemistry and Molecular Spectroscopy, 15-18 Octubre 2018, Concón, Chile

17.- 2018 Theoretical Study of the Magnetic Properties and Spin Resolved Transport in a Binuclear Copper(II) Naphthoisoamethyrin Complex, Nicolás Montenegro-Pohlhammer, Rodrigo Urzúa-Leiva, Gloria Cárdenas-Jirón, 11th Workshop on Computational Chemistry and Molecular Spectroscopy, 15-18 Octubre 2018, Concón, Chile

18.- 2018 Systematic study and rational design for the improvement of photoelectronic properties in Zn(II)-Porphyrin-TiO2 as potential Dye-Sensitized Solar Cells, Rodrigo Urzúa-Leiva, Ricardo Pino-Rios, Gloria Cárdenas-Jirón, 11th Workshop on Computational Chemistry and Molecular Spectroscopy, 15-18 Octubre 2018, Concón, Chile

19.- 2018 Aromaticity and Sensitization Properties of Dyads Oxasmaragdyrin-Bodipy Merlys Borges-Martínez, Daniel Álvarez, Maria I. Menéndez, Ramón López, Gloria Cárdenas-Jirón, 11th Workshop on Computational Chemistry and Molecular Spectroscopy, 15-18 Octubre 2018, Concón, Chile

20.- 2018 Foto-sensibilizadores de luz visible basados en porfirinas y porfirinas expandidas para celdas solares sensibilizadas por colorante, Gloria Cárdenas-Jirón, CONGRESO IBEROAMERICANO: 85 Años Sociedad Química del Perú, XXIX CONGRESO PERUANO DE QUÍMICA, 16-19 octubre, Lima, Perú (Conferencia invitada)

Comunicaciones Orales
Numero de comunicaciones orales en el periodo 1998-2020: 26
Durante los últimos 5 años (2016-2020): 7

1.- "How Can We Model the Photosensitization, Redox, and Charge Transport Properties of Porphyrins and Phthalocyanines", Physics Department, The University of Texas at El Paso, 18 de Febrero de 2016, Texas, USA.

2.- “How Can We Model the Properties of Photosensitization, Redox, and Charge Transport of Porphyrins and Phthalocyanines”, Departamento de Ciencias del Ambiente, Facultad de Química y Biología, Universidad de Santiago de Chile, 18 de Junio de 2016, Santiago, Chile.

3.- “Quantum Chemical Studies of Porphyrins and Expanded Porphyrins with Potential Use in Dye-Sensitized Solar Cells and Molecular Electronics”, Nanostructured Materials for Photovoltaic Energy Group, Catalan Institute of Nanoscience and Nanotechnology (ICN2), 28 de Junio de 2018, Barcelona, España.

4.- “Tuning the Properties of Porphyrins in Dye-Sensitized Solar Cells by using Density Functional Theory”, Tenth International Conference on Porphyrins and Phthalocyanines (ICPP-10), 1-6 de Julio de 2018, Munich, Alemania.

5.- “New Insights of Expanded Porphyrins as Light-Harvesting for Dye Sensitized Solar Cells, XLIV Congreso de Químicos Teóricos de Expresión Latina, QUITEL, 8-12 de Octubre de 2018, Santiago, Chile.

6.- “Foto-sensibilizadores de luz visible basados en porfirinas y porfirinas expandidas para celdas solares sensibilizadas por colorante”, Congreso Iberoamericano: 85 Años Sociedad Química del Perú, XXIX Congreso Peruano de Química, 16-19 de Octubre de 2018, Lima, Perú.

7.- “Looking for the Best Photosensitizers-based in Expanded Porphyrins for Dye Sensitized Solar Cells”, Department of Chemistry, Gebze Technical University, 11 de Marzo de 2020, Istanbul, Turkey.