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Ana Lilian Montero Alejo

Associate professor

Universidad Tecnológica Metropolitana

Santiago, Chile

Atomic scale computational simulation. Modeling of surfaces and interfaces. Applications in solar cell, battery, and membrane technologies.

BS in Chemistry, UNIVERSIDAD DE LA HABANA. Cuba, 2002
PhD in Chemistry, UNIVERSIDAD DE LA HABANA. Cuba, 2011
PhD in Chemistry, UNIVERSIDAD AUTÓNOMA DE MADRID. España, 2011

Internship Full Time

UNIVERSIDAD DE LA HABANA

Faculty of Chemistry

La Habana, Cuba

2003 - 2004
Instructor Full Time

UNIVERSIDAD DE LA HABANA

Faculty of Chemistry

La Habana, Cuba

2004 - 2008
Assistant Professor Full Time

UNIVERSIDAD DE LA HABANA

Faculty of Chemistry

La Habana, Chile

2008 - 2014
professor Part Time

UNIVERSIDAD SAN SEBASTIÁN

Faculty of Engineering and Technology

Santiago, Chile

2018 - 2018
Associate professor Full Time

UNIVERSIDAD TECNOLÓGICA METROPOLITANA

Faculty of Natural Sciences, Mathematics and Environment

Santiago, Chile

2018 - A la fecha

Post-doctorado (FONDECYT) Full Time

Universidad de Chile

Santiago, Chile

2015 - 2018

Directed thesis:
- 2024: Fidel E. Rodriguez-Gonzalez, PhD in Chemistry, Estudio de las propiedades de transporte de gases a través de membranas de polímeros de microporosidad intrínseca que contienen unidades de aril-ftalimidas. Facultad de Química y Farmacia, Pontificia Universidad Católica de Chile, Chile.
- 2023: María José Silva, Bachelor in science (B. Sc.), Chemistry. Composición favorable de la superficie de perovskita mezcla [FA, Cs]PbI3 para su aplicación en celdas solares. Facultad de Ciencias Naturales, Matemática, y del Medio Ambiente, Universidad Tecnológica Metropolitana, Chile.
- 2022: Claudia Delzon Lizana, Msc. Tecnología Nuclear. Modelamiento de superficies de perovskita MAPbI3 mediante cálculos cuánticos con el método Tight-Binding xTB. Magíster en Tecnología Nuclear, Universidad tecnológica Metropolitana, Chile.
- 2021: Javiera Ubeda. Chemical Engineer. Propiedades de mezclas de perovskitas FAPbI3 para celdas solares eficientes. Facultad de Ciencias Naturales, Matemática, y del Medio Ambiente, Universidad Tecnológica Metropolitana, Chile.
- 2018-2019: Felipe H. Barría Caceres. Bachelor in science (B. Sc.) Chemistry. Modelación de la interacción de fullerenos modificados con superficie de perovskita híbrida. Facultad de ciencias, Universidad de Chile.
- 2016: Gabriel J. Olguín-Orellana. Diploma thesis. Diseño de una nueva metodología para simular el proceso de adsorción del anticuerpo inmunoglobulina g1 sobre una superficie sólida de caolinita, utilizando técnicas de dinámica molecular atomísticas. Escuela de Ingeniería en Bioinformática, Facultad de Ingeniería, Universidad de Talca.
- 2015: Roy González Alemán. Bachelor in science (B. Sc.) Chemistry. Efecto de sustituyentes en la conformación de la unidad repetida del serotipo 18C de Streptococcus pneumoniae; Theoretical and Computational Chemistry Laboratory, Faculty of Chemistry, University of Havana.
- 2014: Carlos Enriquez Victorero. MS in Chemistry. Influencia de los grupos superficiales del carbón activado sobre la adsorción de contaminantes orgánicos persistentes; Instituto Superior de Tecnología y Ciencias Aplicadas, La Habana & Theoretical and Computational Chemistry Laboratory, Faculty of Chemistry, University of Havana.
- 2013: Gabriela Sánchez Díaz. Bachelor in science (B. Sc.) Chemistry. Propiedades electrónicas de nanotubos de carbono dopados con oxígeno; Theoretical and Computational Chemistry Laboratory, Faculty of Chemistry, University of Havana.
- 2011: Mónica Angels Valentín Rodríguez. Bachelor in science (B. Sc.) Chemistry. Fenómenos de Transferencia de carga asociados a la coloración de soluciones de monómeros furánicos; Theoretical and Computational Chemistry Laboratory, Faculty of Chemistry, University of Havana.


Alloy [FA,Cs]PbI<sub>3</sub> perovskite surfaces: The role of surface cesium composition in stability and tolerance to defect formation Montero-Alejo, Ana L.; Silva-Portales, Maria Jose; Lodeiro, Lucas; Menendez-Proupin, Eduardo Article ISI JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS (2024)
Alternative CNDOL Fockians for fast and accurate description of molecular exciton properties Montero-Cabrera, Luis A.; Montero-Alejo, Ana L.; Aspuru-Guzik, Alan; de la Vega, Jose M. Garcia; Piris, Mario; Diaz-Fernandez, Lourdes A.; Perez-Badell, Yoana; Guerra-Barroso, Alberto; Alfonso-Ramos, Javier E.; Rodriguez, Javier; Fuentes, Maria E.; de Armas, Carlos M. Article ISI JOURNAL OF CHEMICAL PHYSICS (2024)
Effective Interfaces between Fullerene Derivatives and CH3NH3PbI3 to Improve Perovskite Solar Cell Performance Montero-Alejo, Ana L.; Barria-Caceres, Felipe; Lodeiro, Lucas; Menendez-Proupin, Eduardo Article ISI JOURNAL OF PHYSICAL CHEMISTRY C (2023)
Polymers of intrinsic microporosity containing aryl-phthalimide moieties: synthesis, modeling, and membrane gas transport properties Rodriguez-Gonzalez, Fidel E.; Soto, Cenit; Palacio, Laura; Montero-Alejo, Ana L.; Escalona, Nestor; Schott, Eduardo; Comesana-Gandara, Bibiana; Terraza, Claudio A.; Tundidor-Camba, Alain Article ISI POLYMER CHEMISTRY (2023)
On the CN − ⋯K coordination modes in Kn[M 6−n (CN)6]· xH2O: first evidence of CN − ⋯K electron-deficient bonding Avila, Manuel.; Torres, Lucero.; Montero-Alejo, Ana L.; Reguera, Leslie.; Reguera, Edilso Article ISI, SCOPUS DALTON TRANSACTIONS (2021)
Atomic-Scale Model and Electronic Structure of Cu2O/CH3NH3PbI3 Interfaces in Perovskite Solar Cells Castellanos-Águila, Jesús E.; Lodeiro, Lucas.; Menéndez-Proupin, Eduardo.; Montero-Alejo, Ana L.; Palacios, Pablo.; Conesa, José C.; Wahnón, Perla. Article ISI, SCOPUS ACS APPLIED MATERIALS & INTERFACES (2020)
Methodological Issues in First-Principle Calculations of CH3NH3PbI3 Perovskite Surfaces: Quantum Confinement and Thermal Motion Lodeiro, Lucas; Barría-Cáceres, Felipe; Jiménez, Karla; Contreras, Renato; Montero-Alejo, Ana L.; Menéndez-Proupin, Eduardo Article ISI, SCOPUS ACS OMEGA (2020)
Multi‐scale simulation reveals that an amino acid substitution increases photosensitizing reaction inputs in Rhodopsins Hernández-Rodríguez, Erix W.; Escorcia, Andrés M.; Kamp, Marc W.; Montero?Alejo, Ana L.; Caballero, Julio Article ISI, SCOPUS JOURNAL OF COMPUTATIONAL CHEMISTRY (2020)
A study of the cis-trans isomerization preference of N-alkylated peptides containing phosphorus in the side chain and backbone de la Torre, Alexander F.; Ali, Akbar; Concepcion, Odette; Montero-Alejo, Ana L.; Muniz, Francisco M.; Jimenez, Claudio A.; Belmar, Julio; Luis Velazquez-Libera, Jose; Hernandez-Rodriguez, Erix W.; Caballero, Julio Article ISI SCOPUS NEW JOURNAL OF CHEMISTRY (2019)
Symmetry and thermodynamics of tellurium vacancies in cadmium telluride Menendez-Proupin, E.; Casanova-Paez, M.; Montero-Alejo, A. L.; Flores, M. A.; Orellana, W. Article ISI SCOPUS PHYSICA B-CONDENSED MATTER (2019)
Influence of chromium hyperdoping on the electronic structure of CH3NH3PbI3 perovskite: a first-principles insight Garcia, G; Palacios, P; Menendez-Proupin, E; Montero-Alejo, AL; Conesa, JC; Wahnon, P Article ISI SCOPUS SCIENTIFIC REPORTS (2018)
Ferroelectric Domains May Lead to Two-Dimensional Confinement of Holes, but not of Electrons, in CH3NH3PbI3 Perovskite Montero-Alejo, Ana L.; Menéndez-Proupin, E.; Palacios, P.; Wahnón, P.; Conesa, J. C. Article ISI SCOPUS Journal of Physical Chemistry C (2017)
Modeling of Thermal Effect on the Electronic Properties of Photovoltaic Perovskite CH3NH3PbI3: The Case of Tetragonal Phase Montero-Alejo, A.L.; Menéndez-Proupin E.; Hidalgo-Rojas, D.; Palacios, P; Wahnón P.; Conesa J.C. Article ISI SCOPUS JOURNAL OF PHYSICAL CHEMISTRY C (2016)
Similarity measures between excited singlet and triplet electron densities in linear acenes: an application to singlet fission Montero-Cabrera, LA; Perez-Badell, Y; Piris, M; Montero-Alejo, AL; de la Vega, JMG; Varandas, AJC Article ISI SCOPUS MOLECULAR PHYSICS (2016)
Theoretical study of chlordecone and surface groups interaction in an activated carbon model under acidic and neutral conditions Gamboa-Carballo J.J.; Melchor-Rodríguez K.; Hernández-Valdés D.; Enriquezvictorero C.; Montero-Alejo, A.L.; Gaspard S.; Jaúregui-Haza U.J. Article ISI SCOPUS JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2016)
Sulfur dimers adsorbed on Au(111) as building blocks for sulfur octomers formation: A density functional study Hernandez-Tamargo, Carlos E.; Lilian Montero-Alejo, Ana; Codorniu Pujals, Daniel; Mikosch, Hans; Hernandez, Mayra P. Article ISI JOURNAL OF CHEMICAL PHYSICS (2014)
The absorption spectrum of C-60 in n-hexane solution revisited: Fitted experiment and TDDFT/PCM calculations Menendez-Proupin, E; Delgado, A.; Montero-Alejo A.L.; Garcia de la Vega, J. M. Article ISI CHEMICAL PHYSICS LETTERS (2014)
Theoretical study of gamma-hexachlorocyclohexane and beta-hexachlorocyclohexane isomers interaction with surface groups of activated carbon model Enriquez-Victorero, Carlos; Hernandez-Valdes, Daniel; Montero-Alejo, Ana Lilian; Durimel, Axelle; Gaspard, Sarra; Jauregui-Haza, Ulises Article ISI JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2014)
Electron Density Deformations Provide New Insights into the Spectral Shift of Rhodopsins Wiliam Hernandez-Rodriguez, Erix; Lilian Montero-Alejo, Ana; Lopez, Rafael; Sanchez-Garcia, Elsa; Alberto Montero-Cabrera, Luis; Manuel Garcia de la Vega, Jose Article ISI JOURNAL OF COMPUTATIONAL CHEMISTRY (2013)
Electronic excitations of C-60 aggregates Montero-Alejo A.L.; Menendez-Proupin, E; Fuentes, M. E.; Delgado, A.; Montforts F.-P.; Montero-Cabrera L.A.; Garcia de la Vega, J. M. Article ISI SCOPUS Physical Chemistry Chemical Physics (2012)
Improved synthesis of the chrysomelid pheromone (6R,7S)-(+)-himachala-9,11-diene via spontaneous bromination and didehydrobromination of 2,6,6,9-tetramethyl-bicyclo[5.4.0]undec-8-ene Jimenez-Aleman, Guillermo H.; Schoener, Tim; Montero-Alejo, Ana L.; Brandt, Wolfgang; Boland, Wilhelm Article ISI ARKIVOC (2012)
Ultrathin Carbon Nanotube With Single, Double, and Triple Bonds Menendez-Proupin, E; Montero-Alejo A.L.; Garcia de la Vega, J. M. Article ISI SCOPUS Physical Review Letters (2012)
Understanding Rhodopsin Mutations Linked to the Retinitis pigmentosa Disease: a QM/MM and DFT/MRCI Study Wiliam Hernandez-Rodriguez, Erix; Sanchez-Garcia, Elsa; Crespo-Otero, Rachel; Lilian Montero-Alejo, Ana; Alberto Montero, Luis; Thiel, Walter Article ISI JOURNAL OF PHYSICAL CHEMISTRY B (2012)
Coulomb and Exchange contributions to electronic excitations of benzene aggregates Montero-Alejo, Ana L.; Fuentes, Maria E.; Montero, Luis A.; Garcia de la Vega, Jose M. Article ISI CHEMICAL PHYSICS LETTERS (2011)
Approximate quantum mechanical method for describing excitations and related properties of finite single-walled carbon nanotubes Montero-Alejo, AL; FUENTES, ME; Menendez-Proupin, E; Orellana, W.; Bunge, CF; Montero, LA; de la Vega, JMG Article ISI SCOPUS Physical Review B - Condensed Matter and Materials Physics (2010)
A computational approach to the synthesis of 1,3,5-thiadiazinane-2-thiones in aqueous medium: theoretical evidence for water-promoted heterocyclization Coro, Julieta; Alvarez-Puebla, Ramon; Montero, Ana L.; Suarez, Margarita; Martin, Nazario; Perez-Pineiro, Rolando Article ISI Journal of Molecular Modeling (2008)
Quantum mechanical model for Maya Blue Fuentes, Maria E.; Pena, Brisa; Contreras, Cesar; Montero, Ana L.; Chianelli, Russell; Alvarado, Manuel; Olivas, Ramon; Rodriguez, Luz M.; Camacho, Hector; Montero-Cabrera, Luis A. Article ISI INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2008)
CNDOL: A fast and reliable method for the calculation of electronic properties of very large systems. Applications to retinal binding pocket in rhodopsin and gas phase porphine Alberto Montero-Cabrera, Luis; Roehrig, Ute; Padron-Garcia, Juan A.; Crespo-Otero, Rachel; Montero-Alejo, Ana L.; Garcia de la Vega, Jose M.; Chergui, Majed; Rothlisberger, Ursula Article ISI JOURNAL OF CHEMICAL PHYSICS (2007)
Synthesis of 5-acetoxymethyl- and 5-hydroxymethyl-2-vinylfuran Mehner, Alexander; Montero, Ana L.; Martinez, Ricardo; Spange, Stefan Article ISI MOLECULES (2007)
Ab initio modelling of crosslinking in polymers. A case of chains with furan rings Montero, Ana L.; Montero, Luis A.; Martinez, Ricardo; Spange, S. Article ISI JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2006)
Pyrrole nanoscaled electropolymerization - Effect of the proton Trueba, M; Montero, AL; Rieumont, J Article ISI ELECTROCHIMICA ACTA (2004)


Electronic structure of photovoltaic perovskites: the case of CH3NH3PbI3 Menéndez-Proupin, Eduardo; Palacios, Pablo; Wahnón, Perla; Conesa, José Carlos; Montero Alejo, Ana Lilian; Beltrán Ríos, Carlos Leonardo BookSection (2015)


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.; MenÃ©ndez E.; Orellana, W.; Bunge C.; Montero, L. A.; De La Vega J.M.G. ConferencePaper SCOPUS Nanotechnology 2010: Electronics, Devices, Fabrication, MEMS, Fluidics and Computational - Technical Proceedings of the 2010 NSTI Na (2010)


PROPERTIES OF SOLID SOLUTIONS OF HYBRID PEROVSKITES FOR HIGH PERFORMANCE SOLAR CELLS=> COMPUTATIONAL SIMULATION AT ATOMIC SCALE FONDECYT (11180984) Proyecto 2018-2020 Inv. Responsable
Study and improvement of high efficiency photovoltaic materials with atomic-scale quantum calculations FONDECYT (1171807) Proyecto 2017-2020 Coinvestigador(a)
PROPIEDADES DE PEROVSKITAS HÃ�BRIDAS PARA CELDAS SOLARES=> SIMULACIÃ“N COMPUTACIONAL A ESCALA ATÃ“MICA FONDECYT (3150174) Proyecto 2014-2017 Inv. Responsable
Cálculo de estados excitados en grandes sistemas moleculares mediante el Hamiltoniano CNDOL=> Estudio del proceso de visión Agencia Española de Cooperación Internacional para el Desarrollo (MAEC- AECID Convocatoria 2008/09) (0000286708) Proyecto 2009-2011 Tesista
Virtual Center of Bioinformatics, Scientific Education and Creation Spanish Agency of International Cooperation for Development (D/023653/09) Proyecto 2009-2012 Investigador(a)