Artículos publicados en revistas científicas

2025

1. A theoretical study of the reaction of hydrogen selenide with the Cl• atom and the •OH radical, and differences with the behavior of other hydrogen chalcogenides, Marc E. Segovia, Anabela Martínez, Mauricio Vega-Teijido, Alejandro L. Cardona, Luna Cartayrade, Sonia Taamalli, Florent Louis, Oscar N. Ventura, Journal of Physical Chemistry A, 129(11), 2768–2779, 2025.

2. Account of the development of quantum physics and chemistry in Uruguay: evolution, contributions, and research groups, L Amy, Oscar N Ventura, Revista Brasileira de Ensino de Física 47 (Supp. 2), e20250152, 2025.

3. Atmospheric ozonolysis of allyl sulfides: Theoretical and experimental study of kinetics and product yields in the presence and absence of an OH radical scavenger, Alejandro L. Cardona, Cynthia B. Rivela, Rodrigo G. Gibilisco, M. Belén Blanco, Oscar N. Ventura, Mariano Teruel, Atmospheric Environment 353, 121242, 2025.

4. Thermodynamic Properties of Gaseous Selenium Species of Atmospheric Interest, Luna Cartayrade, Sonia Taamalli, Anabela Martínez, Alejandro L. Cardona, Marc Segovia, Mauricio Vega-Teijido, Oscar N. Ventura, Nadine Borduas-Dedekind, Florent Louis, J. Phys. Chem.  jp-2025-03608k, in revision, Sept. 2025.

2024

5. Peptide derived from plant defensins: A promising 68Ga radiolabelled agent for diagnostic of infection foci in PET,  Jessica Osorio, Roberto Castro Rosas, Mariana Barraco Vega, Ana Laura Reyes, Andrea Paolino, Florencia Menéndez, Mauricio Vega-Teijido, Eduardo Savio, Javier Giglio, Gianna Cecchetto, Mariella Terán, Chemical Biology & Drug. Design 104(1):e14578, 2024.

6. Accuracy of enthalpies of formation of hydrocarbons using the SVECV-f12 protocol and comparison to other composite methods. Mauricio Vega-Teijido, Marc E. Segovia, Martina Kieninger, Oscar N. Ventura, Journal of Chemical Thermodynamics, 189, 107197, 2024.

7. The unexpectedly high yield of acrolein underlies the importance of the hydrogen-abstraction mechanism in the photooxidation of allyl methyl sulfide (AMS). Alejandro Cardona, Mariano Teruel, Oscar N. Ventura, Chemosphere 354, 141693, 2024.

8. Electronic properties of L-tryptophan adsorbed on Ti3C2Tx (T=O) MXenes, Luciana Fernández, Martín Esteves, Lucía Amy, Martina Kieninger, Oscar N. Ventura, Ricardo Faccio, MRS Advances 9(2), 101-107, 2024.

9. A new chapter in the never-ending story of cycloadditions: the puzzling case of SO 2 and acetylene.  Zoi Salta, Oscar N. Ventura, Nadjib Rais,  Nicola Tasinato, Vincenzo Barone, Journal of Computational Chemistry, 45(18), 1587-1602, 2024.

10. Energetics of the OH radical H-abstraction reactions from simple aldehydes and their geminal diol forms. Zoi Salta, Thomas Schaefer, Nicola Tasinato, Martina Kieninger, Aline Katz, Hartmut Herrmann, Oscar N Ventura, Journal of Molecular Modeling 30, 253, 2024.

11. Theoretical and  FTIR study of the reaction of methyl dichloroacetate with •OH and Cl• radicals: kinetics, products, and mechanism  Vianni G. Straccia C, Alejandro L. Cardona, María B. Blanco, Cynthia B. Rivela, Oscar N. Ventura, Mariano A. Teruel, ACS Earth Space Chem. 8(12), 2599–2610, 2024.

2023

1. Enthalpy of Formation of Carbocycles: A Precise Theoretical Determination of Experimentally Imprecise Measurements, Zoi Salta, Nicola Tasinato, Joel F. Liebman, Oscar N. Ventura, Chemical Thermodynamics and Thermal Analysis,  12, 100121, 2023.

2. Atmospheric oxidation of furanones by •OH and •Cl radicals: in situ FTIR rate coefficient determinations, SAR and theoretical studies. Andrea Baptista, Rodrigo G. Gibilisco, Mauricio Vega-Teijido, Oscar N. Ventura, Mariano A. Teruel, Chemosphere, 338, 139500, 2023.

3. Mechanistic Study of the Complex Photooxidation of Allyl Methyl Sulfide (AMS). Reaction Paths and Products of Addition at Different Atmospheric Conditions, Alejandro L. Cardona, María B. Blanco, Mariano A. Teruel, Oscar N. Ventura, Environ. Sci.: Atmos., 3, 1075-1089, 2023.

4. Paradigms and Paradoxes: Systematics and Surprises in the Study of the Simplest Sulfenic Acids and Sulfoxides, and a Comparison between Sulfur–oxygen and Nitrogen–oxygen Bonds. Zoi Salta, Nicola Tasinato, Oscar N. Ventura, Joel F. Liebman, Structural Chemistry, Structural Chemistry 34, 723–727, 2023.

2022

1. SVECV-f12: a composite scheme for accurate and cost-effective evaluation of reaction barriers. II. Benchmarking using Karton’s BH28 barrier heights database,  Martina Kieninger, Oscar N. Ventura, Int. J. Quantum Chem. e27069, 2022.

2. Experimental and theoretical kinetic studies of the ozonolysis of selected allyl sulfides (H2C=CHCH2SR, R=CH3, CH3CH2): the effect of nascent OH radicals. Alejandro ardona,; Cynthia Rivela; Rodrigo Gibilisco; María Belén Blanco; Oscar N. Ventura; Mariano Teruel, J. Phys. Chem. A 126 (38), 6751–6761, 2022. 

3. Correcting the experimental enthalpies of formation of some members of the biologically significant sulfenic acids, Oscar N. Ventura, Marc Segovia, Mauricio Vega-Teijido, Aline Katz, Martina Kieninger, Nicola Tasinato, Zoi Salta, J. Phys. Chem. A 126 (36,) 6091–6109, 2022.

4. Dipolar 1,3-cycloaddition of thioformaldehyde S-methylide (CH2SCH2) to ethylene and acetylene. A comparison with (valence) isoelectronic O3, SO2, CH2OO, and CH2SO Zoi Salta, Mauricio Vega-Teijido, Aline Katz, Nicola Tasinato, Vincenzo Barone, Oscar N. Ventura,  J. Comp. Chem. 43, 1420-1433, 2022.

5. T- and pH-dependent OH radical reaction kinetics with glycine, alanine, serine, and threonine in the aqueous phase. Wen, Liang; Schaefer, Thomas; Zhang, Yimu; He, Lin; Ventura, Oscar; Herrmann, Hartmut. Phys. Chem. Chem. Phys. 24, 11054-11065, 2022.

6. Theoretical investigation on the oligomerization of methylglyoxal and glyoxal in the atmospheric aqueous phase, Yimu Zhang, Lin He, Xiaomin Sun, Oscar N. Ventura, Hartmut Herrmann, ACS Earth & Space 6, 1031–1043, 2022.

7. Tropospheric degradation of 2-Fluoropropene: product quantification and theoretical studies. Cynthia B. Rivela, Alejandro L. Cardona, María B. Blanco, Ian Barnes, Martina Kieninger, Oscar N. Ventura, Mariano A. Teruel, Phys. Chem. Chem. Phys. 24, 5094-5108, 2022.

8. Conformational Selection in Biocatalytic Plastic Degradation by PETase, Boyang Guo, Sudarsana Reddy Vanga, Ximena Lopez-Lorenzo, Patricia Saenz-Mendez, Sara Rönnblad Ericsson, Yuan Fang, Xinchen Ye, Karen Schriever, Eva Bäckström, Antonino Biundo, Roman A Zubarev, István Furó, Minna Hakkarainen, Per-Olof Syrén, ACS Catalysis 12, 3397-3409, 2022

2021

1. T- and pH-dependent OH radical reaction kinetics with glycine, alanine, serine, and threonine in the aqueous phase, Liang Wen, Thomas Schaefer, Yimu Zhang, Lin He, Oscar N. Ventura, Hartmut Herrmann, ACS Earth Space Chem. 5, 1854–1864, 2021

2. Structural insights in galectin-1-glycan recognition: Relevance of the glycosidic linkage and the N-acetylation pattern of sugar moieties,  CeciliaPorciúncula-González, Alejandro J. Cagnoni, Carolina Fontana, Karina V. Mariño, Patricia Saenz-Méndez, Cecilia Giacomini, GabrielaIrazoqui, Bioorganic & Medicinal Chemistry  44. 116309, 2021.

3. Crystal structures and docking studies in cathepsin S of bioactive 1,3‐diphenyl‐4‐(trichloro‐λ4‐tellanyl)but‐2‐en‐1‐one derivatives,  Stella Hernandes-Maganhi, Ignez Caracelli, Julio Zukerman-Schpector, Rodrigo L. O. R. Cunha, Mauricio Angel Vega-Teijido, Edward R. T. Tiekink, Journal of Molecular Structure 1244,  130935, 2021.

4. T- and pH-Dependent Kinetics of the Reactions of ‧OH(aq) with Glutaric and Adipic Acid for Atmospheric Aqueous-Phase Chemistry, Wen, Liang; Schaefer, Thomas; He, Lin; Zhang, Yimu; Sun, Xiaomin; Ventura, Oscar; Herrmann, Hartmut, ACS Earth Space Chem 5(8). 1854–1864, 2021.

5. SVECV-f12: a composite scheme for an accurate and cost effective evaluation of reaction barriers. Benchmarking using the HTBH38/08 and NHTBH38/08 barrier heights databases and new reference values, Oscar N. Ventura*, Martina Kieninger, Aline Katz, Mauricio Vega-Teijido, Marc Segovia, Kenneth Irving, International Journal of Quantum Chemistry  121(8), e26745, 2021. (ver preprint en ChemRXiv)

6. Engineering of Ancestors as a Tool to Elucidate Structure, Mechanism, and Specificity of Extant Terpene Cyclase. Karen Schriever, Patricia Saenz-Méndez, Reshma Srilakshmi Rudraraju, Natalie M. Hendrikse, Elton P. Hudson, Antonino Biundo, Robert Schnell*, and Per-Olof Syrén*, Journal of the American Chemical Society 143(10), 3794-3807, 2021. 

7. Isomerization and Fragmentation Reactions on the [C2SH4] Potential Energy Surface: The Metastable Thione S‑Methylide Isomer. Zoi Salta, Marc E. Segovia, Aline Katz, Nicola Tasinato, Vincenzo Barone, Oscar N. Ventura, Journal of Organic Chemistry  86, 2941-2956, 2021.  (ver preprint en ChemRxiv). Seleccionado como ACS Editor's Choice.

2020

1. A reinvestigation of the deceptively simple reaction of toluene with OH, and the fate of the benzyl radical: a combined thermodynamic and kinetic study on the competition between OH-addition and H-abstraction reactions, Zoi Salta, Agnie M. Kosmas, Marc E .Segovia, Martina Kieninger, Oscar N. Ventura, Vincenzo Barone, Theoretical Chemistry Accounts 139 (7), 1-16, 2020. (PDF)

2. A Reinvestigation of the Deceptively Simple Reaction of Toluene with OH, and the Fate of the Benzyl Radical. The “Hidden” Routes to Cresols and Benzaldehyde, Zoi Salta, Agnie M. Kosmas, Marc E. Segovia, Martina Kieninger, Nichola Tasinato, Vincenzo Barone, Oscar N .Ventura, The Journal of Physical Chemistry A 24 (28), 5917–5930, 2020. (PDF)

3. Calculation of the Geometries and Infrared Spectra of the Stacked Cofactor Flavin Adenine Dinucleotide (FAD) as the Prerequisite for Studies of Light-Triggered Proton and Electron Transfer, M Kieninger, ON Ventura, T Kottke, Biomolecules 10 (4), 573-579, 2020. (PDF)

4. Kinetics and thermodynamics of the hydroxylation products in the photodegradation of the herbicide Metolachlor, Z Salta, AM Kosmas, ON Ventura, Pure and Applied Chemistry 92 (3), 473-484, 2020. (PDF)

5. From science-fiction to present life. Comment on" A never-ending story in the sky: The secrets of chemical evolution" by C. Puzzarini and V. Barone, ON Ventura, Physics of life reviews 32, 121-123, 2020.

6. H-Abstraction from Dimethyl Sulfide in the Presence of an Excess of Hydroxyl Radicals. A Quantum Chemical Evaluation of Thermochemical and Kinetic Parameters Unveils an Alternative Pathway to Dimethyl Sulfoxide, Z Salta, J Lupi, V Barone, ON Ventura, ACS Earth and Space Chemistry 4 (3), 403-419, 2020. (PDF)

7. Unraveling the role of additional OH-radicals in the H–Abstraction from Dimethyl sulfide using quantum chemical computations, Z Salta, J Lupi, N Tasinato, V Barone, ON Ventura, Chemical Physics Letters 739, 136963, 2020. (PDF)

2019

1. Purification, structural elucidation, antioxidant capacity and neuroprotective potential of the main polyphenolic compounds contained in Achyrocline satureioides (Lam) DC (Compositae), Marcela Martínez-Busi, Florencia Arredondo, David González, Carolina Echeverry, Mauricio A Vega-Teijido, Diego Carvalho, Alejandra Rodríguez-Haralambides, Felicia Rivera, Federico Dajas, Juan A Abin-Carriquiry, Bioorganic & medicinal chemistry 27 (12), 2579-2591, 2019.

2. An in silico study of the citrus dioxygenases CCD4 family substrates. M Vega-Teijido, J Cantero, MJ Rodrigo, C López, M Paulino Zunini, Journal of Biomolecular Structure and Dynamics 37 (8), 2086-2097, 2019.

3. Enzymatic synthesis of non-natural trisaccharides and galactosides; Insights of their interaction with galectins as a function of their structure. Cecilia Porciúncula González, Alejandro J Cagnoni, Karina V Mariño, Carolina Fontana, Patricia Saenz-Méndez, Gabriela Irazoqui, Cecilia Giacomini, Carbohydrate research 472, 1-15, 2019

4. Unraveling the role of additional OH-radicals in the H–Abstraction from Dimethyl sulfide using quantum chemical computations, Z Salta, J Lupi, N Tasinato, V Barone, ON Ventura, Chemical Physics Letters 739, 136963, 2019.

5. Enthalpies of formation of the benzyloxyl, benzylperoxyl, hydroxyphenyl radicals and related species on the potential energy surface for the reaction of toluene with the …, ON Ventura, M Kieninger, Z Salta, AM Kosmas, V Barone, Theoretical Chemistry Accounts 138 (10), 115, 2019.

6. Theoretical study of the microhydration of 1‐chloro and 2‐chloro ethanol as a clue for their relative propensity toward dehalogenation, G Petsis, Z Salta, AM Kosmas, ON Ventura, International Journal of Quantum Chemistry 119 (17), e25931, 2019. [issue cover paper]

7. Tropospheric degradation of propanethiol initiated by Cl radicals: Kinetics, mechanism and computational studies, AL Cardona, MB Blanco, ON Ventura, MA Teruel, Chemical Physics Letters 723, 69-75, 2019.

8. Diffusion and reptation quantum Monte Carlo study of the NaK molecule, ME Segovia, ON Ventura, Molecular Physics 117 (6), 813-822, 2019

9. Computational Evidence Suggests That 1-Chloroethanol May Be an Intermediate in the Thermal Decomposition of 2-Chloroethanol into Acetaldehyde and HCl, Z Salta, AM Kosmas, ON Ventura, V Barone, The Journal of Physical Chemistry A 123 (10), 1983-1998, 2019.

10. Basis Set Effects in the Description of the Cl-O Bond in ClO and XClO/ClOX Isomers (X= H, O, and Cl) Using DFT and CCSD (T) Methods, K Irving, M Kieninger, ON Ventura, Journal of Chemistry, 4057848, 2019

2018

1. Computational characterization of the herbicide metolachlor and its mono-hydroxylated photodegradation products, Z Salta, AM Kosmas, ON Ventura, Theoretical Chemistry Accounts 137 (11), 151, 2018.

2. Theoretical study of the reactions of the hydroselenyl radical (HSe●) with the selenenic radical (HSeO●) MA Vega-Teijido, M Kieninger, ON Ventura, Journal of Molecular Modeling 24 (1), 3, 2018.

3. Crystallographic and docking (Cathepsins B, K, L and S) studies on bioactive halotelluroxetanes, Ignez Caracelli, Stella H Maganhi, Josiane de Oliveira Cardoso, Rodrigo LOR Cunha, Mauricio Angel Vega-Teijido, Julio Zukerman-Schpector, Edward RT Tiekink, Zeitschrift für Kristallographie-Crystalline Materials 233 (2), 113-124, 2018.

4. QM/MM Studies of Dph5–A Promiscuous Methyltransferase in the Eukaryotic Biosynthetic Pathway of Diphthamide, J Hörberg, P Saenz-Mendez, LA Eriksson, Journal of chemical information and modeling 58 (7), 1406-1414, 2018.

5. Exploring polypharmacology in drug design, P Saenz-Méndez, LA Eriksson, Rational Drug Design, 229-243, 2018.

 2017

1. Homology model of the human tRNA splicing ligase RtcB, A. Nandy, P. Saenz‐Méndez, A. M. Gorman, A. Samali, L. A. Eriksson, Proteins: Structure, Function, and Bioinformatics 85 (11), 1983-1993, 2017.

2. Ligand selectivity between the adp-ribosylating toxins: An inverse-docking study for multitarget drug discovery, P. Saenz-Méndez, M. Eriksson, L. A. Eriksson, ACS omega 2 (4), 1710-1719, 2017.

3. Towards Celiac-safe foods: Decreasing the affinity of transglutaminase 2 for gliadin by addition of ascorbyl palmitate and ZnCl 2 as detoxifiers, N. Engstrom, P. Saenz-Méndez, J. Scheers, N. Scheers, Scientific Reports 7 (1), 1-8, 2017.

4. Using density functional theory to increase the accuracy of experimental crystal structures: The case of potassium peroxocarbonate, R. Faccio, P. Saenz-Méndez, M. Kieninger, O. N. Ventura, Journal of Molecular Structure 1146, 1-4, 2017.

5. Structural insights into human microsomal epoxide hydrolase by combined homology modeling, molecular dynamics simulations, and molecular docking calculations, P. Saenz‐Méndez, A. Katz, M. L. Pérez‐Kempner, O. N. Ventura, M. Vázquez, Proteins: Structure, Function, and Bioinformatics 85 (4), 720-730, 2017

 Publicaciones previas

Los artículos de 2016 y años anteriores pueden revisarse accediendo a scholar.google.com.