Química teórica e computacional
QTEC
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Universidade de Vigo
Vigo, EspañaPublicacións en colaboración con investigadores/as de Universidade de Vigo (63)
2023
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Nickel Catalyzed Carbonylation/Carboxylation Sequence via Double CO2 Incorporation
Organic Letters, Vol. 25, Núm. 38, pp. 6969-6974
2022
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Direct Synthesis of α-Aryl-α-Trifluoromethyl Alcohols via Nickel Catalyzed Cross-Electrophile Coupling
Angewandte Chemie - International Edition, Vol. 61, Núm. 47
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Stereoselective Synthesis of Bisfuranoxide (Aurochrome, Auroxanthin) and Monofuranoxide (Equinenone 5′,8′-Epoxide) Carotenoids by Double Horner-Wadsworth-Emmons Reaction
Journal of Natural Products, Vol. 85, Núm. 10, pp. 2302-2311
2020
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Au(III) catalyzes the cross-coupling between activated methylenes and alkene derivatives
Journal of Catalysis, Vol. 392, pp. 159-164
2019
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Pushing the limits of concertedness. A waltz of wandering carbocations
Chemical Science, Vol. 10, Núm. 7, pp. 2159-2170
2018
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Diseño racional in silico de nuevas nanoestructuras de tipo dador‐aceptor en forma de anillo para una captura eficiente de herbicidas de amonio cuaternario
La investigación del Grupo Especializado de Termodinámica de las Reales Sociedades Españolas de Física y Química.: Volumen 9. Año 2018
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Mechanism of the Molybdenum-Mediated Cadogan Reaction
ACS Omega, Vol. 3, Núm. 6, pp. 7019-7026
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Profundización teórica sobre interacciones intermoleculares que involucran un σ‐hole. La electrostática no siempre controla el enlace calcógeno
La investigación del Grupo Especializado de Termodinámica de las Reales Sociedades Españolas de Física y Química.: Volumen 9. Año 2018
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Rational Design of Efficient Environmental Sensors: Ring-Shaped Nanostructures Can Capture Quat Herbicides
ACS Omega, Vol. 3, Núm. 12, pp. 16976-16988
2017
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Gold-Catalyzed Dearomatization of 2-Naphthols with Alkynes
Chemistry - A European Journal, Vol. 23, Núm. 69, pp. 17473-17477
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[MoO2]2+-Mediated Oxygen Atom Transfer via an Unusual Lewis Acid Mechanism
Inorganic Chemistry, Vol. 56, Núm. 17, pp. 10570-10575
2016
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A Radical Mechanism for the Vanadium-Catalyzed Deoxydehydration of Glycols
Inorganic Chemistry, Vol. 55, Núm. 21, pp. 11372-11382
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COMPUTER EXERCISES TO MOTIVATE LEARNING ON ESSENTIAL ISSUES OF MOLECULAR QUANTUM CHEMISTRY
EDULEARN16: 8TH INTERNATIONAL CONFERENCE ON EDUCATION AND NEW LEARNING TECHNOLOGIES
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How Electronic Excitation Can be Used to Inhibit Some Mechanisms Associated to Substituent Effects
ChemPhysChem, pp. 2666-2671
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Rational Design in Catalysis: A Mechanistic Study of β-Hydride Eliminations in Gold(I) and Gold(III) Complexes Based on Features of the Reaction Valley
Inorganic Chemistry, Vol. 55, Núm. 17, pp. 8636-8645
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Relevance of weak intermolecular forces on the supramolecular structure of free or DMSO solvated 5-(4-X-benzylidene)rhodanines (X = F, Cl, Br, I)
Journal of Molecular Structure, Vol. 1120, pp. 100-114
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TEACHING THE IMPORTANCE OF SPIN ADAPTED CONFIGURATIONS IN CHEMISTRY DEGREES
EDULEARN16: 8TH INTERNATIONAL CONFERENCE ON EDUCATION AND NEW LEARNING TECHNOLOGIES
2015
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Excluding hyperconjugation from the Z conformational preference and investigating its origin: formic acid and beyond
Physical Chemistry Chemical Physics, Vol. 17, Núm. 40, pp. 26946-26954
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Exploring the versatility of the gCH topological electronegativity estimator
Computational and Theoretical Chemistry, Vol. 1053, pp. 85-89
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NUMERICAL EXERCISES TO EXPLORE CHEMICAL CONCEPTS WITH SIMPLE MODELS
EDULEARN15: 7TH INTERNATIONAL CONFERENCE ON EDUCATION AND NEW LEARNING TECHNOLOGIES