about
Relationships observed in the structure and spectra of uracil and its 5-substituted derivatives.Tautomerism of the natural thymidine nucleoside and the antiviral analogue D4T. Structure and influence of an aqueous environment using MP2 and DFT methods.Simulation of a tetramer form of 5-chlorouracil: the vibrational spectra and molecular structure in the isolated and in the solid state by using DFT calculations.2-Amino-3,5-dichlorobenzonitrile: DFT calculations in the monomer and dimer forms, FT-IR and FT-Raman spectra, molecular geometry, atomic charges and thermodynamical parameters.Ab initio calculations, FTIR and raman spectra of 2,3-difluorobenzonitrile.FT-IR, FT-Raman spectra and other molecular properties of 2,4- dichlorobenzonitrile: a interpretation by a DFT study.Molecular structure differences between the antiviral Nucleoside Analogue 5-iodo-2'-deoxyuridine and the natural nucleoside 2'-deoxythymidine using MP2 and DFT methods: conformational analysis, crystal simulations, DNA pairs and possible behaviour.On the connection between the complexation and aggregation thermodynamics of oxyethylene nonionic surfactants.FT-IR and FT-Raman spectra of 5-chlorocytosine: Solid state simulation and tautomerism. Effect of the chlorine substitution in the Watson-Crick base pair 5-chlorodeoxycytidine-deoxyguanosine.FT-IR and FT-Raman spectra of 5-fluoroorotic acid with solid state simulation by DFT methods.FT-IR and FT-Raman spectra, MEP and HOMO-LUMO of 2,5-dichlorobenzonitrile: DFT studyFT-IR, FT-Raman spectra and other molecular properties of 3,5-dichlorobenzonitrile: a DFT studyHydration analysis of antiviral agent AZT by means of DFT and MP2 calculationsDFT calculation of four new potential agents muscarinic of bispyridinium type: structure, synthesis, biological activity, hydration, and relations with the potents W84 and DUO-3OSolid state simulation of tetramer form of 5-aminoorotic acid: the vibrational spectra and molecular structure study by using MP2 and DFT calculationsConformational analysis of the anti-HIV Nikavir prodrug: comparisons with AZT and Thymidine, and establishment of structure-activity relationships/tendencies in other 6'-derivativesEffect of the sulfur atom on S2 and S4 positions of the uracil ring in different DNA:RNA hybrid microhelixes with three nucleotide base pairsInvestigation by DFT Methods of the Damage of Human Serum Albumin Including Amino Acid Derivative Schiff Base Zn(II) Complexes by IR-FEL Irradiation
P50
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P50
description
researcher ORCID ID = 0000-0001-5353-993X
@en
wetenschapper
@nl
name
Mauricio A Palafox
@ast
Mauricio A Palafox
@en
Mauricio A Palafox
@es
Mauricio A Palafox
@nl
type
label
Mauricio A Palafox
@ast
Mauricio A Palafox
@en
Mauricio A Palafox
@es
Mauricio A Palafox
@nl
prefLabel
Mauricio A Palafox
@ast
Mauricio A Palafox
@en
Mauricio A Palafox
@es
Mauricio A Palafox
@nl
P106
P1153
7003666550
P21
P31
P496
0000-0001-5353-993X