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Curriculum Vitae

Personal Information
Name: Ana Lilian MONTERO ALEJO
Title: Doctor in Chemical Science (PhD)
Present position: Academic, Associate professor
Affiliation: Universidad Tecnológica Metropolitana, Faculty of Natural Sciences, Mathematics and the Environment, Santiago, Chile.
Office address: José Pedro Alessandri 1242, Ñuñoa, 7800002, Santiago.
Phone No.: (56 2) 2787 7190 (UTEM) , 2978 7439 (GMM)
e-mail: analilian.montero[at]gmail.com & amontero[at]utem.cl
Gender: Female
Place of birth: Havana, Cuba.
Date of birth: October 31, 1979.
Citizenship: Cuban
Residence: Chile
Status: Married
Education
2011: Doctor in Chemical Science (PhD), University of Havana, Cuba and Autonomous University of Madrid, Spain.
2002: Bachelor in Science (B. Sc.), Chemistry, Faculty of Chemistry, University of Havana, Cuba.
Professional Experience
2018-present: Associate professor, Department of Physics, Faculty of Natural Sciences, Mathematics and Environment, Universidad Tecnológica Metropolitana, Chile.
2021-2022: Postgraduate School Director, Universidad Tecnológica Metropolitana, Chile.
2018: Adjunct Professor, Faculty of Engineering and Technology, Universidad San Sebastián, Chile.
2015-2018: Postdoctoral Research Fellow, Department of Physics, Faculty of Science, University of Chile.
  • -2015-present: Member of the Group of Materials Modeling (GMM), (formerly called GNM, Group of NanoMaterials).
2008-2014: Assistant Professor, Department of Physical Chemistry, Faculty of Chemistry, University of Havana.
  • -2006-present: Member of the Theoretical and Computational Chemistry Laboratory (LQCT), Faculty of Chemistry, University of Havana.
2004-2008: Instructor, Department of Physical Chemistry, Faculty of Chemistry, University of Havana.
2003-2004: Internship, Department of Physical Chemistry, Faculty of Chemistry, University of Havana.
2002-2003: Guide Professor, Social Workers Training School of Cojimar, University of Havana.
2000-2002: Teaching assistant, Department of Physical Chemistry, Faculty of Chemistry, University of Havana.
Teaching Experience
2020: Computational Material Design, Ph.D. programs, Universidad Tecnológica Metropolitana.
2018: Waves and optics, Faculty of Natural Sciences, Mathematics and the Environment, Universidad Tecnológica Metropolitana.
2018: Mechanics, Laboratory, Faculty of Natural Sciences, Mathematics and the Environment, Universidad Tecnológica Metropolitana.
2018: Mechanics, Faculty of Engineering and Technology, Universidad San Sebastián.
2017-2018: Molecular Spectroscopy, Faculty of Science, University of Chile.
2012-2014: Molecular Spectroscopy, Faculty of Biology, University of Havana.
2012-2014: Introduction to Computational Chemistry, Faculty of Chemistry, University of Havana.
2003-2011: Physics-Chemistry, Faculty of Biology, University of Havana.
2002-2003: Statistics, Faculty of Chemistry, University of Havana.
2000-2001: General Chemistry, “Pablo de la Torriente Brau” Secondary School, Havana.
Research Experience
- Modeling of polymers of intrinsic microporosity to membrane gas transport applications.
- Modeling of molecular arrangements on inorganic surfaces. Ab initio and classical simulations.
- Molecular dynamic simulations of novel materials. Ab initio and classical simulations.
- Electronic properties of carbon nanostructures with and without defects. Ab initio simulations.
- Coulomb and Exchange contributions to electronic excitations in molecular aggregates. Exciton properties.
- Modeling excited states in nanoscale systems with ab initio and approximate Hamiltonians.
- Modeling molecular associations and interactions by means of Multiple Minima Hypersurfaces approach.
- Modeling of organic reaction mechanisms.
- Nanostructured hybrid materials. Simultaneous carbon-silice polymerization.
- Electropolymerization of heterocycles in natural zeolites and clays.
Directed thesis:
2023: María José Silva Portales. Diploma thesis. Composición Favorable de la Superficie de Perovskita Mezcla [FA,Cs]PbI3 para su Aplicación en Celdas Solares. Química Industrial, Facultad de Ciencias Naturales Matemática y del Medio Ambiente, Universidad Tecnológica Metropolitana.
2022: Claudia Delzón Lizama. Master in Nuclear Technology Modelamiento de Superficies de Perovskitas MAPbI3 mediante Cálculos Cuánticos con el Métodos Tight – Binding xTB. Magíster en Tecnología Nuclear, Facultad de Ciencias Naturales Matemática y del Medio Ambiente, Universidad Tecnológica Metropolitana.
2021: Javiera Ubeda Espinoza. Diploma thesis. Propiedades de Mezclas de Perovskita FAPbI3 para Celdas Solares Eficientes. Ingeniería Química, Facultad de Ciencias Naturales Matemática y del Medio Ambiente, Universidad Tecnológica Metropolitana.
2018: Felipe H. Barría Caceres. Diploma thesis. Modelación de la Interacción de Fullerenos Modificados con Superficie de Perovskita Híbrida. Licenciatura en Ciencias mención en Química, 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. Diploma thesis. 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. Master 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. Diploma thesis. 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. Diploma thesis. 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.

Publications
  1. Polymers of Intrinsic Microporosity Containing Aryl-Phthalimide Moieties: Synthesis, Modeling, and Membrane Gas Transport Properties Polymer Chemistry, 2023, Accepted.
  2. Effective Interfaces between Fullerene Derivatives and CH3NH3PbI3 to Improve Perovskite Solar Cell Performance Montero-Alejo, A. L.; Barría-Cáceres, F.; Lodeiro, L.; Menéndez-Proupin, E. ,J. Phys. Chem. C, 2023, 127 , 41–51.
  3. Mixed-anion mixed-cation perovskite (FAPbI3)0.875(MAPbBr3)0.125: an ab-initio molecular dynamics study Menéndez-Proupin, E.; Grover, S.; Montero-Alejo, A. L.; Midgley, S. D.; Butler, K. T.; Grau-Crespo,J. Mater. Chem. A, 2022, 10 , 9592–9603.
  4. On the CN−⋯K coordination modes in Kn[M6−n(CN)6]·xH2O: first evidence of CN−⋯K electron-deficient bonding Avila, Manuel., Torres, Lucero., Montero-Alejo, Ana L., Reguera, Leslie., Reguera, Edilso., Dalton Transactions, 2021, 50 , 2510-2520.
  5. 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. ACS Omega, 2020, 5 , 29477–29491.
  6. Atomic-Scale Model and Electronic Structure of Cu2O/CH3NH3PbI3 Interfaces in Perovskite Solar Cells HCastellanos-Águila, Jesús E., Lodeiro, Lucas, Menéndez-Proupin, Eduardo, Montero-Alejo, Ana L., Palacios, Pablo, Conesa, José C., Wahnón, Perla ACS Applied Materials & Interfaces, 2020, 12 , 44648-44657.
  7. Multi‐scale simulation reveals that an amino acid substitution increases photosensitizing reaction inputs in Rhodopsins Hernández‐Rodríguez, Erix W., Escorcia, Andrés M., van der Kamp, Marc W., Montero‐Alejo, Ana L., Caballero, Julio Journal of Computational Chemistry, 2020, 41 , 2278-2295.
  8. 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., Muñiz, Francisco M., Jiménez, Claudio A., Belmar, Julio, Velázquez-Libera, José Luis, Hernández-Rodríguez, Erix W., Caballero, Julio New Journal of Chemistry, 2019, 43 , 12804-12813.
  9. Symmetry and thermodynamics of tellurium vacancies in cadmium telluride Menéndez-Proupin E., Casanova-Páez M, Montero-Alejo A. L., Flores M. A., Orellana W. Physica B: Condensed Matter, 2019, 568 , 81-87.
  10. Influence of chromium hyperdoping on the electronic structure of CH3NH3PbI3 perovskite: a first-principles insight Gregorio García, Pablo Palacios, Eduardo Menéndez-Proupin, Ana L. Montero-Alejo, José C. Conesa & Perla Wahnón. Scientific Reports, 2018, 8:2511.
  11. Ferroelectric Domains May Lead to 2-D Confinement of Holes but Not of Electrons in CH3NH3PbI3 Perovskite Ana L. Montero-Alejo, E. Menéndez-Proupin, P. Palacios, P. Wahnón, and J. C. Conesa. J. Phys. Chem. C, 2017, 121 , 26698–26705.
  12. Similarity measures between excited singlet and triplet electron densities in linear acenes: an application to singlet fission Luis A. Montero-Cabrera, Yoana Pérez-Badell, Mario Piris, Ana L. Montero- Alejo, José M. García de la Vega & António J.C. Varandas. Molecular Physics, 2016, 1-8.
  13. Modeling of Thermal Effect on the Electronic Properties of Photovoltaic Perovskite CH3NH3PbI3: The Case of Tetragonal Phase. Ana L. Montero-Alejo, E. Menéndez-Proupin, D. Hidalgo-Rojas, P. Palacios, P. Wahnón, and J. C. Conesa. J. Phys. Chem. C, 2016, 120, 7976−7986.
  14. 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.; Enriquez‐Victorero, C.; Montero-Alejo, A. L.; Gaspard, S.; Jáuregui-Haza, U. J.. J. Mol. Graph. Model., 2016, 2016, 65, 83-93.
  15. Sulfur dimers adsorbed on Au(111) as building blocks for sulfur octomers formation: A density functional study. 3- Hernandez-Tamargo, C. E.; Montero-Alejo, A. L.; Pujals, D. C.; Mikosch, H.; Hernández, M. P. J. Chem. Phys., 2014, 141, 044713.
  16. Theoretical study of γ-hexachlorocyclohexane and β-hexachlorocyclohexane isomers interaction with surface groups of activated carbon model. Enriquez-Victorero, C.; Hernández-Valdés, D.; Montero-Alejo, A. L.; Durimel, A.; Gaspard, S.; Jáuregui-Haza, U. J. Mol. Graph. Model., 2014, 51 (0), 137-148.
  17. The absorption spectrum of C60 in n-hexane solution revisited: fitted experiment and TDDFT/PCM calculations. Menéndez-Proupin, E.; Delgado, A.; Montero-Alejo, A. L.; García de la Vega, J. M. Chem. Phys. Lett., 2014, 593, 72.
  18. Electron density deformations provide new insights into the spectral shift of rhodopsins. Hernández-Rodríguez, E. W.; Montero-Alejo, A. L.; López, R.; Sánchez-García, E.; Montero-Cabrera, L. A.; García de la Vega, J. M. J. Comput. Chem., 2013, 34 (28), 2460-2471.
  19. Ultrathin Carbon Nanotube With Single, Double, and Triple Bonds. Menéndez-Proupin, E.; Montero-Alejo, A. L.; García de la Vega, J. M. Phys. Rev. Lett., 2012, 109 (10), 105501.
  20. Electronic excitations of C60 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. Phys. Chem. Chem. Phys., 2012, 14, 13058–13066.
  21. 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. Guillermo H. Jimenez-Aleman; Tim Schönera; Ana L. Montero-Alejo; Wolfgang Brandt; Boland, W. ARKIVOC, 2012, (iii), 371-378.
  22. Understanding Rhodopsin Mutations Linked to the Retinitis pigmentosa Disease: a QM/MM and DFT/MRCI Study. Hernández-Rodríguez, E. W.; Sánchez-García, E.; Crespo-Otero, R.; Montero-Alejo, A. L.; Montero, L. A.; Thiel, W. J. Phys. Chem. B, 2012, 116 (3), 1060-1076.
  23. Coulomb and Exchange contributions to electronic excitations of benzene aggregates. Montero-Alejo, A. L.; Fuentes, M. E.; Montero, L. A.; Vega, J. M. G. d. l. Chem. Phys. Lett., 2011, 502, 271-276.
  24. 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.; Vega, J. M. G. d. l. Phys. Rev. B, 2010, 81, 23540.
  25. Quantum Mechanical Model for Maya Blue. Fuentes, M. E.; Peña, B.; Contreras, C.; Montero, A. L.; Chianelli, R.; Alvarado, M.; Olivas, R.; Rodríguez, L. M.; Camacho, H.; Montero-Cabrera, L. A. Int. J. Quantum Chem., 2008, 108, 1664–1673.
  26. A computational approach to the synthesis of 1,3,5-thiadiazinane-2-thiones in aqueous medium: theoretical evidence for water-promoted heterocyclization. Julieta Coro & Ramon Alvarez-Puebla, Ana L. Montero, Margarita Suárez, Nazario Martin, Rolando Perez-Pineiro J Mol Model., 2008, 14, 641–647.
  27. 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. Montero-Cabrera, L. A.; Röhrig, U.; Padron-García, J. A.; Crespo-Otero, R.; Montero-Alejo, A. L.; García de la Vega, J. M.; Chergui, M.; Röthlisberger, U. J. Chem. Phys., 2007, 127 (14), 145102.
  28. Synthesis of 5-Acetoxymethyl- and 5-Hydroxymethyl-2-vinyl-furan. Mehner, A.; Montero, A. L.; Martinez, R.; Spange, S. Molecules, 2007, 12, 634-640.
  29. Ab initio modelling of crosslinking in polymers. A case of chains with furan rings. Montero, A. L.; Montero, L. A.; Martinez, R.; Spange, S. J. Mol. Struct. (THEOCHEM), 2006, 770 (1-3), 99-106.
  30. Pyrrole nanoscaled electropolymerization: Effect of the proton. Trueba, M.; Montero, A. L.; Rieumont, J. Electrochim. Acta, 2004, 49 (25), 4341-4349.
  31. A swinging transition state and internal reaction coordinate of glyoxal for the stimulated decomposition into H2 and CO Montero, Luis A., Montero, Ana L. Chemistry Preprint Server, Physical Chemistry, 2003, 1-2, CPS: physchem/0301006.
Published Books and Conference Proceedings
  1. 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, , in Current Trends in Energy and Sustainability. 2015 Edition. Chapter VIII, p. 157-170. editors: Roberto Gómez-Calvet and José M. Martínez-Duart (Real Sociedad Española de Física, 2015). ISBN: 978-84-608-5438-8
  2. 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.; García de la Vega, J. M. NSTI-Nanotech 2010, Anaheim, California, 2010, pp 560-563.
  3. Introducción a la Química Computacional. Notas de clase. Marco A. Chávez; Ma. Elena Fuentes; Luz Ma. Rodríguez; Ana L. Montero; Iván J. Carreño; Gabriela Chávez; Andrade., S. Amazon Digital Services: United States of America, 2012.
Current projects
  1. Mechanisms for selectivity loss in area-selective atomic layer deposition: An approach based on theory and experimentation Funding entity: FONDECYT (CONICYT-Chile); FONDECYT Regular 2023-2026 N0: (Co-Investigator, Main researcher: Prof. Tania Sandoval, Departamento de Ingeniería Química y Ambiental, Universidad Técnica Federico Santa María).
  2. Properties of solid solutions of hybrid perovskites for high performance solar cells: computational simulation at atomic scale. Funding entity: FONDECYT (CONICYT-Chile); FONDECYT Iniciación 2018 N0: 11180984 (Principal Investigator).
  3. Núcleo Milenio de Materiales Multifuncionales para la Ciencia Aplicada de Superficies (MULTIMAT). Funding entity: Iniciativa Científica Milenio, Ministerio de Economía, Fomento y Turismo de Chile. (Co-investigator, Young Research)
  4. Study and improvement of high efficiency photovoltaic materials with atomic-scale quantum calculations. Funding entity: FONDECYT (CONICYT-Chile); FONDECYT Regular 2017 Nº: 1171807. (Co-Investigator, Main researcher: Prof. Eduardo A. Menéndez Proupin, Department of Physics, Faculty of Science, University of Chile).
Awards
  • Student in Outstanding Academic Development, Faculty of Chemistry, University of Havana. 2002
  • Suma cum Laude Diploma. (Honours) 2002
  • Award of the Cuban Academy of Sciences for the result “Modelación computacional de absorción de luz por sistemas nanoscópicos” 2012
  • Award of the Cuban Ministry of Science, Technology and Environment for the result “Computational Modeling of light absorption of nanoscopic systems” 2012
Invited Seminars
  • Workshop Dinámica Molecular en Zeolitas, Enero/2018, Universidad San Sebastián (Campus Bellavista), Santiago, Chile. “Aplicaciones de dinámica de redes y dinámica molecular de zeolitas” Crash Course
  • Workshop on Novel Methods for Electronic Structure Calculations, Nov-Dec./2017, Santiago, Chile. “Lattice distortions and polarizability effects in the behavior of photo-carriers of the metal-organic Perovskites”.
  • Second International Conference in Bioinformatics, Simulations and Modeling (iCBSM) 2017, Nov./2017, Talca, Chile. “Modeling molecule-surface systems” Crash Course
  • 4th International Conference on Materials Science, October/2017, Valdivia, Chile. “Key role of the polarizability of Lead-Iodide in the transport of Perovskite based solar cell carriers.”
  • Workshop on Novel Solar Cell Materials, March/2016, Punta de Tralca, Chile. “Band structure, excitons, and thermal effects in Perovskite CH3NH3PbI3”
  • IX SEADIMB, July/2013, La Habana, Cuba. “Coulomb and Exchange contributions to electronic excitations in nanoscale systems”
Other Scientific Meetings (** poster; # member of the Organizing Committee)
  • V Congreso nacional de nanotecnología, 25-29 Noviembre/2018, Pucón, Chile (**) “Efecto térmico sobre el transporte de cargas en perovskitas de yoduro y plomo”.
  • XX Simposio Chileno de Física, 30 de Noviembre-2 de Diciembre/2016, Santiago, Chile. (**) “Two-dimensional hole self-confinement in Perovskite CH3NH3PbI3”
  • 3rd International Conference on Materials Science, October/2015, Valdivia, Chile. (**) “Thermal motion effects on the electronic properties of Photovoltaic Perovskite Methyl Ammonium Lead Halide.”
  • 1st International Conference on Perovskite Solar Cells and Optoelectronics, Sept/2015, Lausanne, Switzerland. (**) “Excitons and Thermal effects on the electronic structure of CH3NH3PbI3”
  • X SEADIMB, June/2015, La Habana, Cuba. (**) “Excitons and Thermal effects on the electronic structure of CH3NH3PbI3”
  • VIII SEADIMB, July/2011, La Habana, Cuba. (**#) ”Coulomb and Exchange contributions to electronic excitations of benzene aggregates” & ”Low energy excited state properties of large finite models of graphene and different single walled carbon nanotubes”
  • ESPA2010, 7mo Congreso de Estructura Electrónica: Principios y Aplicaciones. Oviedo, España. Junio/2010, (**) “CNDOL: Extended CIS and role of Coulomb and Exchange contributions to excitation energies”
  • NanoSpain2010, Marzo/2010, Málaga, España. (**). ”Electron excitations of carbon nanostructures by the CNDOL Hamiltonian”
  • VII SEADIMB, Agost/2010, La Habana, Cuba. (**#) ”Modelling electronic states and properties of single-walled carbon nanotubes: DFT and hartree – fock’s CNDOL approaches”
  • XIIIth International Congress of Quantum Chemistry, Helsinki, Finlandia, Jun/2009. (**) “Approaches for modeling electronic structures and behavior of single-walled carbon nanotubes”.
  • Fotociencias08, La Habana, Cuba, dic-2008.(**) “Validations of CNDOL approximate Hamiltonian as a fast and reliable method to obtain vertical excitation energies in polyatomic systems”
  • International School on Vibrational Spectroscopies: A hands-on to introduction to Abinit. Queretaro, México, abril-2008 (**) “Interesting feature of infrared spectrum of α-MethylGlucose-Toluene complex. A case of Hydrogen Bonding to π acceptor interactions described by DFT”
  • Photodynamics-08, La Habana, Cuba, feb-2008 (**). “Studies of large active spaces for variational optimization of excited states by the CNDOL approximate Hamiltonian” and “Regulations of the Spectra Absorption of 11-cis Retinal Cromophore in Rhodopsin Binding Pocket”
  • Químicos Teóricos de Expresión Latina-QUITEL September-2007, Havana, Cuba. (**#) “Binding pocket effect on electronic properties of retinal in Rhodopsin. Quantum study of the total system by CNDOL approximate Hamiltonian”
  • Evento Internacional Sociedad Cubana de Química. (**) Oct/2006 “Estudio teórico de propiedades fotolumiscentes de complejos de Rutenio que actúan como atrapadores de NO”
  • Symposium Cuba-UK “Química y ciencias de la vida”, Convento San Francisco de Asís, January, 2006 (**#) “A Theoretical and Spectroscopic Study of biological significant molecule”
  • VI Seminarios de Estudios Avanzados de Diseño Molecular y Bioinformática (SEADIMBVI), Facultad de Química, January, 2006 (#)
  • Fourth International Meeting on Photodynamics, February, 2006 (**)
  • 1st British-Cuba Workshop on Nanoscience ,November-2004. “Obtaining polymers into nanostructured materials” J. Rieumont, M. Trueba, A. Montero. (**)
  • 5th Seminars of Advanced Studies on Molecular Design and Bioinformatics (SEADIMB5), Faculty of Chemistry, University of Havana, Cuba, February, 2004.
  • 17th Conference of Chemistry, University of Oriente, Cuba, December, 2002.(**) “Nanoscale Electropolymerization of pyrrol in natural zeolites. Preliminary study”