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PEDRO CARLOS
GÓMEZ CALZADA
Catedrático de universidad
Argitalpenak (64) PEDRO CARLOS GÓMEZ CALZADA argitalpenak
2023
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Easy and accurate computation of energy barriers for carbocation solvation: an expeditious tool to face carbocation chemistry
Physical Chemistry Chemical Physics, Vol. 25, Núm. 45, pp. 31012-31019
2022
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Structural proton transfer rates in pure water according to Marcus theory and TD-DFT computations
Journal of Molecular Liquids, Vol. 357
2021
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Revealing the mechanism of the water autoprotolysis on the basis of Marcus theory and TD-DFT methodology
Journal of Molecular Liquids, Vol. 324
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Synthesis of the first nitrogen-heterocycles in interstellar ice analogues containing methylamine (CH3NH2) exposed to UV radiation: Formation of trimethylentriamine (TMT, c-(-CH2-NH)3) and hexamethylentetramine (HMT, (CH2)6N4)
Monthly Notices of the Royal Astronomical Society, Vol. 506, Núm. 1, pp. 791-805
2020
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Density and porosity of amorphous water ice by DFT methods
Chemical Physics Letters, Vol. 745
2019
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Prediction of the near-IR spectra of ices by: Ab initio molecular dynamics
Physical Chemistry Chemical Physics, Vol. 21, Núm. 18, pp. 9433-9440
2017
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Vibrational spectra and physico-chemical properties of astrophysical analogs
Physical Chemistry Chemical Physics, Vol. 19, Núm. 39, pp. 26582-26588
2014
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Hydration of HNO3-HOCl clusters: Bonding properties
Computational and Theoretical Chemistry, Vol. 1038, pp. 71-77
2013
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A theoretical study on the formation of iodine oxide aggregates and monohydrates
Physical Chemistry Chemical Physics, Vol. 15, Núm. 37, pp. 15572-15583
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The structure and spectroscopy of cyanate and bicarbonate ions. Astrophysical implications
Journal of Physical Chemistry A, Vol. 117, Núm. 39, pp. 9564-9573
2012
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Cyanate ion in compact amorphous water ice
Astrophysical Journal, Vol. 759, Núm. 2
2011
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Ab initio study of hydroxyl torsional barriers and molecular properties of mono-and di-iodotyrosine
Journal of Physical Chemistry A, Vol. 115, Núm. 45, pp. 12616-12623
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Proton transfer and autoionization in HNO 3·HCl· (H 2O) n particles
Physical Chemistry Chemical Physics, Vol. 13, Núm. 40, pp. 18145-18153
2010
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Clusters of atmospheric relevance: H2O/HCl/HNO3. Prediction of IR & MW spectra
Physical Chemistry Chemical Physics, Vol. 12, Núm. 18, pp. 4617-4624
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The role of cluster energy nonaccommodation in atmospheric sulfuric acid nucleation
Journal of Chemical Physics, Vol. 132, Núm. 2
2009
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Characterization of two types of intermolecular interactions on halogen monoxide monohydrates
Journal of Computational Chemistry, Vol. 30, Núm. 15, pp. 2538-2549
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Theoretical study of atmospheric clusters: HNO 3-HCl-H 2O
Physical Chemistry Chemical Physics, Vol. 11, Núm. 42, pp. 9710-9719
2007
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An ab initio study on the structure and energetics of the ClO hydrates
Chemical Physics Letters, Vol. 448, Núm. 1-3, pp. 16-23
2006
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Theoretical study of stratospheric relevant anions: Nitrate - Nitric acid complexes
Journal of Physical Chemistry A, Vol. 110, Núm. 10, pp. 3750-3758
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Variation of atomic charges on proton transfer in strong hydrogen bonds: The case of anionic and neutral imidazole-acetate complexes
Journal of Computational Chemistry, Vol. 27, Núm. 14, pp. 1650-1661