Química Cuántica
QF3
Universidade de Santiago de Compostela
Santiago de Compostela, EspañaPublicacións en colaboración con investigadores/as de Universidade de Santiago de Compostela (98)
2023
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Trans-cinnamaldehyde-related overproduction of benzoic acid and oxidative stress on Arabidopsis thaliana
Frontiers in Plant Science, Vol. 14
2022
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Bolaform Surfactant-Induced Au Nanoparticle Assemblies for Reliable Solution-Based Surface-Enhanced Raman Scattering Detection
Advanced Materials Technologies, Vol. 7, Núm. 10
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Detecting CdSe Nanomaterials with a Fluorescent Schiff Base Ligand
Chemosensors, Vol. 10, Núm. 10
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Experimental and Computational Studies on the Interaction of a Dansyl-Based Fluorescent Schiff Base Ligand with Cu2+ Ions and CuO NPs
International Journal of Molecular Sciences, Vol. 23, Núm. 19
2019
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Both chemical and crystalline phase configuration influence the molecular features of humic acids in humic-calcium-phosphates fertilizers
RSC Advances, Vol. 9, Núm. 44, pp. 25790-25796
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NMR spectroscopy for assessing cocaine-functional monomer interactions when preparing molecularly imprinted polymers
Microchemical Journal, Vol. 147, pp. 813-817
2014
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Kinetic study of the formation of N-chloro compounds using N-chlorosuccinimide
Journal of Physical Organic Chemistry, Vol. 27, Núm. 5, pp. 407-418
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Pillar[5]arene-mediated synthesis of gold nanoparticles: Size control and sensing capabilities
Chemistry - A European Journal, Vol. 20, Núm. 27, pp. 8404-8409
2013
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A computational study of the protonation of simple amines in water clusters
Physical Chemistry Chemical Physics, Vol. 15, Núm. 41, pp. 18204-18216
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A high-accuracy theoretical study of the CHnP Systems n = 1-3
Journal of Computational Chemistry, Vol. 34, Núm. 23, pp. 2020-2031
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Theoretical study of the decomposition of ethyl and ethyl 3-phenyl glycidate
Journal of Molecular Modeling, Vol. 19, Núm. 1, pp. 315-320
2012
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A MP2 and DFT study of the influence of complexation on the aromatic character of phosphole
Journal of Molecular Modeling, Vol. 18, Núm. 2, pp. 765-770
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Molecular recognition-based catalysis in nucleophilic aromatic substitution: A mechanistic study
New Journal of Chemistry, Vol. 36, Núm. 7, pp. 1519-1526
2011
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A MP2 and DFT study of the aromatic character of polyphosphaphospholes. Is the pyramidality the only factor to take into consideration?
Journal of Molecular Modeling, Vol. 17, Núm. 6, pp. 1267-1272
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A computational study of the mechanism of the unimolecular elimination of α,β-unsaturated aldehydes in the gas phase
Journal of Molecular Modeling, Vol. 17, Núm. 1, pp. 21-26
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Computational study of the interaction of indole-like molecules with water and hydrogen sulfide
Journal of Chemical Physics, Vol. 135, Núm. 13
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Effect of microhydration on the guanidiniumbenzene interaction
Journal of Chemical Physics, Vol. 135, Núm. 21
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Study of the interaction between aniline and CH3CN, CH3Cl and CH3F
Theoretical Chemistry Accounts, Vol. 128, Núm. 4, pp. 531-539
2009
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Study of the ferrocene-lithium cation interaction by DFT calculations: an in-depth analysis of the existence of a planetary system
Tetrahedron, Vol. 65, Núm. 11, pp. 2368-2371
2008
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Cation-π and anion-π interactions: Changes in aromaticity upon complexation
Chemical Physics Letters, Vol. 452, Núm. 1-3, pp. 49-53