Cursos que dicta
Pregrado
- Química de Atmósfera
- Colaboración Introducción a la Química ambiental
- Colaboración Unidad de Investigación
Postgrado
- Epistemología y Bioética
- Colaboración Seminario de Investigación II
- Tesis IV
Líneas de investigación
- Química atmosférica computacional
- Interacción entre compuestos orgánicos volátiles emitidos por la vegetación nativa y contaminantes atmosféricos
Mi foco de interés en investigación se divide en dos aristas:
La primera se centra en el estudio computacional, mediante cálculos de estructura electrónica, de las posibles reacciones químicas que pueden ocurrir en la troposfera entre compuestos orgánicos volátiles emitidos por la vegetación nativa de los bosques esclerófilos y templados, y los contaminantes presentes en la atmósfera. Para posteriormente, caracterizar los productos de reacción como posibles precursores de núcleos de condensación de nubes, emulando condiciones atmosféricas mediante simulaciones de dinámica molecular clásica.
La segunda aborda la detección y caracterización experimental de los compuestos orgánicos volátiles emitidos por el bosque nativo templado, con especial énfasis en especies del género Nothofagus. En particular, se estudian las especies caducifolias Nothofagus obliqua y Nothofagus alpina, así como la especie perenne Nothofagus dombeyi, utilizando técnicas de extracción que permiten la identificación de monoterpenos y otros compuestos volátiles en muestras vegetales. Además, de monitorear compuestos orgánicos volátiles (COV) biogénicos utilizando sensores atmosféricos especializados.
Publicaciones académicas
- Energetic Compensation Between H2 Activation and CO2 Hydrogenation to Formic Acid in Alkyl-Substituted B/N Frustrated Lewis Pairs. Catalysts. https://doi.org/10.3390/catal16110951.
- Multiscale Modeling of Icilin and Calcium Binding to Human TRPM8 Ion Channel: Insights From MD , MMPBSA , and QM / MM Analyses. Proteins: Structure, Function, and Bioinformatics. https://doi.org/10.1002/prot.70177.
- Dependence of the Electrochemical Behavior of Redox-Functionalized Calix[4]arene Monolayers on Intermolecular Interactions in a Structurally Controlled Interfacial Architecture. ACS Applied Materials & Interfaces. https://doi.org/10.1021/acsami.5c18659.
- Secondary organic aerosol formation from linalool-derived Criegee intermediates: mechanistic insights into Criegee-carbonyl cycloadditions and atmospheric implications. Physical Chemistry Chemical Physics. https://doi.org/10.1039/D6CP01200K.
- Computational Study of the 1,3-Dipolar Cycloaddition between Criegee Intermediates and Linalool: Atmospheric Implications. The Journal of Physical Chemistry A. https://doi.org/10.1021/acs.jpca.4c06728.
- The connection between hydride affinity and local electrophilicity: a key factor in designing frustrated Lewis pairs for reversible H 2 activation. Dalton Transactions. https://doi.org/10.1039/D4DT03455D.
- Unraveling Lewis base substitution in ansa -type frustrated Lewis pairs: how N → P replacement redefines adduct stability and H 2 activation. RSC Advances. https://doi.org/10.1039/D5RA06998J.
- Shannon entropy variation as a global indicator of electron density contraction at interatomic regions in chemical reactions. Journal of Molecular Modeling. https://doi.org/10.1007/s00894-024-06171-0.
- Transition from synchronous to asynchronous mechanisms in 1,3-dipolar cycloadditions: a polarizability perspective. Journal of Molecular Modeling. https://doi.org/10.1007/s00894-024-06161-2.
- Substitution Effects in Aryl Halides and Amides into the Reaction Mechanism of Ullmann-Type Coupling Reactions. Molecules. https://doi.org/10.3390/molecules29081770.
- Exploring the electronic and steric effects on the dimerization of intramolecular frustrated Lewis pairs: a comparison between aminoboranes and aminoalanes. Dalton Transactions. https://doi.org/10.1039/D3DT04274J.
- Hidden intermediate activation: a concept to elucidate the reaction mechanism of the Schmittel cyclization of enyne–allenes. Physical Chemistry Chemical Physics. https://doi.org/10.1039/D2CP04684A.
- Metal-free catalytic conversion of CO 2 into methanol: local electrophilicity as a tunable property in the design and performance of aniline-derived aminoborane-based FLPs. Inorganic Chemistry Frontiers. https://doi.org/10.1039/D3QI00128H.
- New insights into H 2 activation by intramolecular frustrated Lewis pairs based on aminoboranes: the local electrophilicity index of boron as a suitable indicator to tune the reversibility of the process. Chemical Science. https://doi.org/10.1039/D3SC03992G.
- The diabatic model of intermediate stabilization for reaction mechanism analysis: a link to valence bond and Marcus theories. Chemical Reactivity. https://doi.org/10.1016/b978-0-32-390257-1.00018-8.
- Theoretical study of the substituent effect on the O–H insertion reaction of copper carbenoids. Theoretical Chemistry Accounts. https://doi.org/10.1007/s00214-022-02876-8.
- Theoretical Study of the Mechanism of Catalytic Enanteoselective N–H and O–H Insertion Reactions. The Journal of Physical Chemistry A. https://doi.org/10.1021/acs.jpca.9b07274.
- Mechanistic Insight toward Understanding the Role of Charge in Thiourea Organocatalysis. The Journal of Organic Chemistry. https://doi.org/10.1021/acs.joc.9b02682.
- Reaction Mechanism of Li and Mg Carbenoid Cyclopropanations: Metal-π and σ Interactions. ACS Omega. https://doi.org/10.1021/acsomega.9b02905.
- Theoretical study of C-arylations with aryl halides to determine the reaction mechanism, the effect of substituents and heteroatoms. Physical Chemistry Chemical Physics. https://doi.org/10.1039/C8CP07752E.
- Cyclopropenium Enhanced Thiourea Catalysis. The Journal of Organic Chemistry. https://doi.org/10.1021/acs.joc.8b02321.
- Why Low Valent Lead(II) Hydride Complex Would be a Better Catalyst for CO2 Activation than Its 14 Group Analogues?. The Journal of Physical Chemistry C. https://doi.org/10.1021/acs.jpcc.7b00278.
- Study of antiradical mechanisms with dihydroxybenzenes using reaction force and reaction electronic flux. Physical Chemistry Chemical Physics. https://doi.org/10.1039/C7CP01304C.
- Reaction electronic flux and its role in DNA intramolecular proton transfers. Journal of Molecular Modeling. https://doi.org/10.1007/s00894-016-2989-x.