Química Teórica y Computacional
Publicaciones (135) Publicaciones en las que ha participado algún/a investigador/a
2024
-
CN and CCH azirine derivatives, possible precursors of prebiotic molecules: Formation and spectroscopic parameters
Monthly Notices of the Royal Astronomical Society, Vol. 527, Núm. 3, pp. 8659-8670
-
Formation of the Interstellar Sugar Precursor, (Z)-1,2-Ethenediol, through Radical Reactions on Dust Grains
Astrophysical Journal, Vol. 974, Núm. 1
-
Structure and Spectroscopic Insights for CH3PCO Isomers: A High-Level Quantum Chemical Study
Journal of Physical Chemistry A, Vol. 128, Núm. 20, pp. 4083-4091
2023
-
Absorption Line Oscillator Strengths for the C 2Π(0)-A 2Σ+(0) Band of Nitric Oxide
Astrophysical Journal, Vol. 954, Núm. 2
-
Structure, spectroscopic signatures, and formation of hydroxy-azirine: a potential interstellar prebiotic molecule
Monthly Notices of the Royal Astronomical Society, Vol. 520, Núm. 2, pp. 1659-1671
2022
-
Assessment of density functional approximations for N2 and CO2 physisorption on benzene and graphene
Journal of Computational Chemistry, Vol. 43, Núm. 21, pp. 1403-1419
-
Computational study on the affinity of potential drugs to SARS-CoV-2 main protease
Journal of Physics Condensed Matter, Vol. 34, Núm. 29
-
Hydroaluminum Isocyanide Isomers: Prediction of Spectroscopic Properties
Astrophysical Journal, Vol. 928, Núm. 1
-
Structure and Spectroscopic Signatures of Interstellar Sodium Isocyanate Isomers
Astrophysical Journal, Vol. 941, Núm. 1
-
Supuestos prácticos en las asignaturas de Química Física
Actas del Congreso Internacional Virtual USATIC 2022. Ubicuo y Social: Aprendizaje con TIC
-
Toward the limits of complexity of interstellar chemistry: Rotational spectroscopy and astronomical search for n-and i-butanal
Astronomy and Astrophysics, Vol. 666
-
Transition Energies and Line Oscillator Strengths of the C 2Π(0)-X 2Π(0-6) Absorption Bands of Nitric Oxide. A Theoretical Study
Astrophysical Journal, Vol. 941, Núm. 1
2021
-
Revisiting the OH + H2→ H2O + H reaction at the molecular level: The plausible catalytic role of ice in its own reconstruction
Astronomy and Astrophysics, Vol. 646
-
Theoretical Study of the Rotational Structure of the c4′1Σu+(6)-X1Σg+(0-9) Absorption Bands of N2
Astrophysical Journal, Vol. 922, Núm. 2
2020
-
A ojos rectorales
Rued@: Universidad, Ética y Derechos, Núm. 5, pp. 7-8
-
Amino acetaldehyde conformers: Structure and spectroscopic properties
Monthly Notices of the Royal Astronomical Society, Vol. 492, Núm. 2, pp. 1827-1833
-
Formation of interstellar cyanoacetamide: A rotational and computational study
Astronomy and Astrophysics, Vol. 644
-
Infrared-Assisted Synthesis of Prebiotic Glycine
ChemPhysChem, Vol. 21, Núm. 6, pp. 503-509
-
Line Oscillator Strengths for the C4'1Σu+ (4)-X1Σg+ (0-7) Absorption Bands of N2
Astrophysical Journal, Vol. 899, Núm. 1
-
Reconstruction of water ice: The neglected process OH + OH → H2O + O
Astronomy and Astrophysics, Vol. 638