M. Palafox

发表

Comparative structural, morphological and magnetic study of MFe2O4 nanopowders prepared by different synthesis routes

P. Arévalo-Cid, J. Isasi, F. Martín-Hernández, 2020 .

FT-IR spectra of the anti-HIV nucleoside analogue d4T (Stavudine). Solid state simulation by DFT methods and scaling by different procedures

M. A. Palafox, D. Kattan, N. K. Afseth, 2018 .

The hydration effect on the uracil frequencies: an experimental and quantum chemical study

M. A. Palafox, M. Gil, N. Iza, 2002 .

6-Aminouracil: Geometries and spectra in the isolated state and in the solid state simulation. A comparison with 5-aminouracil

M. A. Palafox, V. Rastogi, M. Palafox, 2016 .

Structure and spectral characteristics of o-aminobenzoic acid by AM1

J. L. Núñez, M. A. Palafox, M. Gil, 1993 .

Developments in the Application of 1,2,3-Triazoles in Cancer Treatment.

M. A. Palafox, I. Kostova, N. Belskaya, 2020, Recent patents on anti-cancer drug discovery.

Substituent Effect of Chiraldiphenyl Salen Metal (M = Fe(II), Co(II), Ni(II), Cu(II), Zn(II)) Complexes for New Conceptual DSSC Dyes

T. Akitsu, S. Yamane, M. Sugiyama, 2017 .

Molecular structure of the nucleoside analogue inosine using DFT methods: Conformational analysis, crystal simulations and possible behaviour

M. A. Palafox, M. C. Álvarez-Ros, M. Palafox, 2013 .

Eclipsed and staggered conformations of (SiH3)2F+ : an ab initio study

M. A. Palafox, M. Palafox, 1994 .

Structural transitions and bilayer formation of CTAB aggregates

E. Noya, L. G. Macdowell, M. A. Palafox, 2019, Colloids and Surfaces A: Physicochemical and Engineering Aspects.

Structure and conformational analysis of the anti-HIV reverse transcriptase inhibitor AZT using MP2 and DFT methods. Differences with the natural nucleoside thymidine. Simulation of the 1st phosphorylation step with ATP.

M. A. Palafox, M. Palafox, 2014, Physical chemistry chemical physics : PCCP.

Structure of the antiviral stavudine using quantum chemical methods: Complete conformational space analysis, 3D potential energy surfaces and solid state simulations

M. A. Palafox, N. Iza, M. Palafox, 2012 .

Structure and conformational analysis of the anti-HIV AZT 5′-aminocarbonylphosphonate prodrug using DFT methods

M. A. Palafox, A. Molina, M. Palafox, 2011 .

Effect of bromine atom on the different tautomeric forms of microhydrated 5-bromouracil, in the DNA:RNA microhelix and in the interaction with human proteins

R. Premkumar, M. A. Palafox, V. Rastogi, 2019, Journal of biomolecular structure & dynamics.

Studying the transfer process of a gemini surfactant from water to β-cyclodextrin at a molecular level

A. Guerrero‐Martínez, M. A. Palafox, G. Tardajos, 2007 .

Theoretical Interpretation of Polarized Light-Induced Supramolecular Orientation on the Basis of Normal Mode Analysis of Azobenzene as Hybrid Materials in PMMA with Chiral Schiff Base Ni(II), Cu(II), and Zn(II) Complexes

T. Akitsu, M. A. Palafox, Maiko Ito, 2016 .

Benzonitriles: Survey of Their Importance and Scaling of Their Vibrational Frequencies

M. A. Palafox, V. Rastogi, L. Mittal, 2003 .

Quantum chemical predictions of the vibrational spectra of polyatomic molecules. The uracil molecule and two derivatives.

M. A. Palafox, V. Rastogi, M. Palafox, 2002, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Interpretation of the vibrational spectra of chloramide, H2NCl, on the basis of post-Hartree-Fock force field

M. A. Palafox, O. E. Grikina, L. S. Khaikin, 1997 .

Simulation of the solid state and the first and second hydration shell of the xanthine oxidase inhibitor allopurinol: Structures obtained using DFT and MP2 methods

M. C. Álvarez-Ros, M. Palafox, 2016 .

Conformational analysis of the anti-HIV Nikavir prodrug: comparisons with AZT and Thymidine, and establishment of structure–activity relationships/tendencies in other 6′-derivatives

R. Sarma, M. Alcolea Palafox, M. C. Álvarez-Ros, 2015, Journal of biomolecular structure & dynamics.

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

M. A. Palafox, M. Palafox, 2014 .

Structure–activity relationships of the antiviral D4T and seven 4′-substituted derivatives using MP2 and DFT methods

M. A. Palafox, N. Iza, M. Palafox, 2013, Structural Chemistry.

Simulation of the first hydration shell of nucleosides D4T and thymidine: structures obtained using MP2 and DFT methods.

N. Iza, R. Navarro, M. Palafox, 2009, The journal of physical chemistry. B.

A DFT analysis of the molecular structure, vibrational spectra and other molecular properties of 5-nitrouracil and comparison with uracil

M. A. Palafox, V. Rastogi, D. Kattan, 2016 .

Simulation of a tetramer form of 5-iodouracil: The vibrational spectra and molecular structure in the isolated and in the solid state by using DFT calculations

A. Guerrero‐Martínez, M. A. Palafox, V. Rastogi, 2010 .

FT-IR and FT-Raman spectra, ab initio and density functional computations of the vibrational spectra, molecular geometry, atomic charges and some molecular properties of the biomolecule 5-iodouracil

A. Guerrero‐Martínez, S. Schlücker, W. Kiefer, 2010 .

M. Alcolea Palafox, M. Palafox, Ramaswamy H. Sarma, 2014, Journal of biomolecular structure & dynamics.

Study of phenothiazine and N‐methyl phenothiazine by infrared, raman, 1H‐, and 13C‐NMR spectroscopies

J. L. Núñez, M. A. Palafox, G. Tardajos, 2002 .

Far-Infrared of the Local Anesthetic Procaine

M. A. Palafox, M. Palafox, 1997 .

Raman Spectrum of Procaine Hydrochloride

M. A. Palafox, M. Palafox, 1997 .

Inverse bond length/bond angle relationships: Part 6. An ab initio survey of behavioral types

J. E. Boggs, M. A. Palafox, V. S. Mastryukov, 1994 .

Effect of the microhydration on the tautomerism in the anticarcinogenic drug 5-fluorouracil and relationships with other 5-haloderivatives

V. Rastogi, M. Palafox, S. M. Freán, 2013 .

4-Aminobenzonitrile: ab initio calculations, FTIR and Raman spectra†

M. A. Palafox, V. Rastogi, J. K. Vats, 2006 .

Theoretical prediction of the vibrational spectrum, geometry, and scaled quantum mechanical (SQM) force field of phenylsilane, C6H5SiH3

J. E. Boggs, M. A. Palafox, M. Palafox, 1993 .

Degradation of Human Serum Albumin by Infrared Free Electron Laser Enhanced by Inclusion of a Salen-Type Schiff Base Zn (II) Complex

T. Akitsu, K. Tsukiyama, M. A. Palafox, 2020, International journal of molecular sciences.

Investigation by DFT Methods of the Damage of Human Serum Albumin Including Amino Acid Derivative Schiff Base Zn(II) Complexes by IR-FEL Irradiation

T. Akitsu, K. Tsukiyama, M. A. Palafox, 2019, International journal of molecular sciences.

Base pairs with 4-amino-3-nitrobenzonitrile: comparison with the natural WC pairs. Dimer and tetramer forms, Infrared and Raman spectra, and several proposed antiviral modified nucleosides

Sudheer Kumar Singh, J. Isasi, P. Posada-Moreno, 2022, Journal of biomolecular structure & dynamics.

FT-IR and FT-Raman spectra of 6-chlorouracil: molecular structure, tautomerism and solid state simulation. A comparison between 5-chlorouracil and 6-chlorouracil.

M. A. Palafox, V. Rastogi, V. Balachandran, 2014, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Conformational Analysis, Molecular Structure and Solid State Simulation of the Antiviral Drug Acyclovir (Zovirax) Using Density Functional Theory Methods

M. A. Palafox, M. C. Álvarez-Ros, M. Palafox, 2014, Pharmaceuticals.

Accurate scaling of the vibrational spectra of aniline and several derivatives

J. L. Núñez, M. A. Palafox, M. Gil, 2002 .

Scaling factors for the prediction of vibrational spectra. II. The aniline molecule and several derivatives

N. Núñez, M. A. Palafox, M. Gill, 2005 .

Vibrational frequencies and structure of 2-thiouracil by Hartree-Fock, post-Hartree-Fock and density functional methods.

R. Tanwar, M. A. Palafox, V. Rastogi, 2003, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Conformational changes by ring puckering and inversion in 1,3,2-dioxaphospholene

V. Perevozchikov, J. E. Boggs, L. S. Khaikin, 1991 .

Anticancer drug IUdR and other 5-halogen derivatives of 2′-deoxyuridine: conformers, hydrates, and structure–activity relationships

M. A. Palafox, M. Palafox, 2014 .

Ab Initio Study of the .beta.-Lactam Ring in 2-Azetidinone and 3-Methyl-2-Azetidinone. Characterization of the Ring Fundamental Vibrations

J. L. Núñez, M. A. Palafox, M. Gil, 1995 .

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.

T. Akitsu, Satendra Kumar, V. Rastogi, 2013, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

FTIR and FT‐Raman spectra and density functional computations of the vibrational spectra, molecular geometry and atomic charges of the biomolecule: 5‐bromouracil

S. P. Ojha, K. Lang, W. Kiefer, 2007 .

Combined NMR Spectroscopy and Quantum-Chemical Calculations in Fluorescent 1,2,3-Triazole-4-carboxylic Acids Fine Structures Analysis

M. A. Palafox, I. Kostova, N. Belskaya, 2023, International journal of molecular sciences.

FTIR and FT‐Raman spectra of 5‐methyluracil (thymine)

V. Jain, M. A. Palafox, V. Rastogi, 2000 .

FT-IR and FT-Raman spectra of 5-fluoroorotic acid with solid state simulation by DFT methods.

S. Schlücker, W. Kiefer, V. Rastogi, 2014, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

DFT calculation of four new potential agents muscarinic of bispyridinium type: structure, synthesis, biological activity, hydration, and relations with the potents W84 and DUO-3O

M. Alcolea Palafox, P. Posada-Moreno, A. L. Villarino-Marín, 2011, J. Comput. Aided Mol. Des..

Synthesis of new non-covered and silica-covered Y0.9Tm0.1-xYbxVO4 nanophosphors with emission in the visible and NIR ranges

M. Fernández-Ramos, J. Isasi, M. A. Palafox, 2022, Journal of Alloys and Compounds.