All Stories

  1. Effects of Chlorine and Methyl Substitution on Structure, IR, and Raman Spectra of the Biomolecule 6-Chloro-3-methyluracil in Isolated and Solid States and in Base-Pair Formation

    Article • Molecules, July 2026, MDPI AG

    Mauricio Alcolea Palafox

  2. New WC-Type DNA/RNA Microhelices Determined by a DFT Study with the Comparison of Their Structural Geometric Parameters and Their Intra-/Intermolecular H-Bonds

    Article • DNA, July 2026, MDPI AG

    Mauricio Alcolea Palafox

  3. The Spectroscopic Characterization and Photophysical Properties of a Hydrated Lanthanum Ion Complex with a Triazole Ligand by Several DFT Methods

    Article • Molecules, August 2025, MDPI AG

    Mauricio Alcolea Palafox

  4. Impact of synthesis methods and coordination agents on the structure, morphology, and luminescent efficiency of triple-doped Nd3+, Yb3+ and Tm3+ yttrium orthovanadate

    Article • Ceramics International, February 2025, Elsevier

    Mauricio Alcolea Palafox

  5. The Effect of Sulphur Atoms on the Structure of Biomolecule 2-Thiocytosine in the Gas-Phase, Solid-State, and Hydrated Forms and in DNA–DNA Microhelices as Compared to Canonical Ones

    Article • Molecules, January 2025, MDPI AG

    Mauricio Alcolea Palafox

  6. Effect of Lanthanide Ions and Triazole Ligands on the Molecular Properties, Spectroscopy and Pharmacological Activity

    Article • International Journal of Molecular Sciences, July 2024, MDPI AG

    Mauricio Alcolea Palafox

  7. Study of the Molecular Architectures of 2-(4-Chlorophenyl)-5-(pyrrolidin-1-yl)-2H-1,2,3-triazole-4-carboxylic Acid Using Their Vibrational Spectra, Quantum Chemical Calculations and Molecular Docking with MMP-2 Receptor

    Article • Pharmaceutics, November 2023, MDPI AG

    Mauricio Alcolea Palafox

  8. Structural Study of a La(III) Complex of a 1,2,3-Triazole Ligand with Antioxidant Activity

    Article • Antioxidants, October 2023, MDPI AG

    Mauricio Alcolea Palafox

  9. Peculiarities of the Spatial and Electronic Structure of 2-Aryl-1,2,3-Triazol-5-Carboxylic Acids and Their Salts on the Basis of Spectral Studies and DFT Calculations

    Article • International Journal of Molecular Sciences, September 2023, MDPI AG

    Mauricio Alcolea Palafox

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

    Article • International Journal of Molecular Sciences, May 2023, MDPI AG

    Mauricio Alcolea Palafox

  11. New magnetic-fluorescent bifuntional (Y0.9Ln0.1VO4/Fe3O4)@SiO2 and [(Y0.9Ln0.1VO4@SiO2)/Fe3O4@SiO2] materials

    Article • Ceramics International, August 2022, Elsevier

    Mauricio Alcolea Palafox

  12. Effects of the Sr/Ba and Dy Content on the Structure, Powder Morphology and Luminescent Emission of Uncoated and Silica Coated (Sr/Ba)0.90eu0.1-Xdyxzr4(Po4)6 (0≤X≤0.1) Nanophosphors

    Article • January 2022, Elsevier

    Mauricio Alcolea Palafox

  13. Superparamagnetic and Light-Emitting Bifunctional Nanocomposites of Iron Oxide and Erbium or Thulium Doped Yttrium Orthovanadate

    Article • January 2022, Elsevier

    Mauricio Alcolea Palafox

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

    Article • Recent Patents on Anti-Cancer Drug Discovery, October 2020, Bentham Science Publishers

    Professor Irena Kostova, Mauricio Alcolea Palafox, Katerina Slavova, Nataliya Belskaya

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

    Article • International Journal of Molecular Sciences, January 2020, MDPI AG

    Mauricio Alcolea Palafox

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

    Article • International Journal of Molecular Sciences, June 2019, MDPI AG

    Mauricio Alcolea Palafox

  17. Effect of the sulfur atom on S2 and S4 positions of the uracil ring in different DNA:RNA hybrid microhelixes with three nucleotide base pairs

    Article • Biopolymers, January 2019, Wiley

    Mauricio Alcolea Palafox

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

    Article • Journal of Molecular Structure, April 2018, Elsevier

    Mauricio Alcolea Palafox

  19. 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

    Article • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, January 2018, Elsevier

    Mauricio Alcolea Palafox

  20. Femtosecond laser reshaping yields gold nanorods with ultranarrow surface plasmon resonances

    Article • Science, November 2017, American Association for the Advancement of Science

    Luis G, MacDowell, Mauricio Alcolea Palafox

  21. Applications of the computational chemistry to the interpretation of the vibrational spectroscopy

    Article • Physical Sciences Reviews, August 2017, De Gruyter

    Mauricio Alcolea Palafox

  22. 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

    Article • Journal of Molecular Structure, May 2016, Elsevier

    Mauricio Alcolea Palafox

  23. 6-Aminouracil: Geometries and spectra in the isolated state and in the solid state simulation. A comparison with 5-aminouracil

    Article • Journal of Molecular Structure, March 2016, Elsevier

    Mauricio Alcolea Palafox

  24. 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

    Article • Journal of Applied Solution Chemistry and Modeling, February 2016, Lifescience Global

    Lifescience Global Inc., Mauricio Alcolea Palafox

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

    Article • Journal of Molecular Structure, February 2016, Elsevier

    Mauricio Alcolea Palafox

  26. Density Functional Computations on 6-Aminouracil: Effect of Amino Group in the 6th Position on the Watson–Crick Base Pair Uridine–Adenosine

    Article • Australian Journal of Chemistry, January 2016, CSIRO Publishing

    Mauricio Alcolea Palafox

  27. FT-IR and FT-Raman spectra, MEP and HOMO–LUMO of 2,5-dichlorobenzonitrile: DFT study

    Article • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, February 2015, Elsevier

    Mauricio Alcolea Palafox

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

    Article • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, November 2014, Elsevier

    Mauricio Alcolea Palafox

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

    Article • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, September 2014, Elsevier

    Mauricio Alcolea Palafox

  30. Research Strategies Developed for the Treatment of Alzheimer’s Disease. Reversible and Pseudo-Irreversible Inhibitors of Acetylcholinesterase: Structure-Activity Relationships and Drug Design

    Article • August 2014, Bentham Science Publishers

    Mauricio Alcolea Palafox

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

    Article • Pharmaceuticals, June 2014, MDPI AG

    Mauricio Alcolea Palafox

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

    Article • Journal of Biomolecular Structure and Dynamics, April 2014, Taylor & Francis

    Mauricio Alcolea Palafox

  33. FT-IR, FT-Raman spectra and other molecular properties of 2,4- dichlorobenzonitrile: A interpretation by a DFT study

    Article • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, April 2014, Elsevier

    Dr Manimaran D, Mauricio Alcolea Palafox

  34. 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

    Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

    Mauricio Alcolea Palafox

  35. Research Strategies Developed for the Treatment of Alzheimer’s Disease. Reversible and Pseudo-Irreversible Inhibitors of Acetylcholinesterase: Structure-Activity Relationships and Drug Design

    Article • January 2014, Elsevier

    Mauricio Alcolea Palafox

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

    Article • Journal of Molecular Structure, December 2013, Elsevier

    Mauricio Alcolea Palafox

  37. FT-IR, FT-Raman spectra and other molecular properties of 3,5-dichlorobenzonitrile: A DFT study

    Article • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, December 2013, Elsevier

    Mauricio Alcolea Palafox

  38. Vibrational spectral investigations and density functional theory study of 4-Formylbenzoic acid

    Article • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, October 2013, Elsevier

    Mauricio Alcolea Palafox

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

    Article • Journal of Molecular Structure, September 2013, Elsevier

    Mauricio Alcolea Palafox

  40. The biomolecule of 5-bromocytosine: FT-IR and FT-Raman spectra and DFT calculations. Identification of the tautomers in the isolated state and simulation the spectra in the solid state

    Article • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, July 2013, Elsevier

    Mauricio Alcolea Palafox

  41. 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

    Article • Journal of Biomolecular Structure and Dynamics, June 2013, Taylor & Francis

    Mauricio Alcolea Palafox

  42. 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

    Article • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, June 2013, Elsevier

    Mauricio Alcolea Palafox

  43. 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

    Article • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, June 2013, Elsevier

    Mauricio Alcolea Palafox

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

    Article • Structural Chemistry, March 2013, Springer Science + Business Media

    Mauricio Alcolea Palafox

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

    Article • Structural Chemistry, March 2013, Springer Science + Business Media

    Mauricio Alcolea Palafox

  46. Solid state simulation of tetramer form of 5-aminoorotic acid: The vibrational spectra and molecular structure study by using MP2 and DFT calculations

    Article • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, November 2012, Elsevier

    Mauricio Alcolea Palafox

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

    Article • Journal of Molecular Structure, November 2012, Elsevier

    Mauricio Alcolea Palafox

  48. Vibrational spectra, tautomerism and thermodynamics of anticarcinogenic drug: 5-Fluorouracil

    Article • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, September 2011, Elsevier

    Mauricio Alcolea Palafox

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

    Article • Chemical Physics, August 2011, Elsevier

    Mauricio Alcolea Palafox

  50. Density functional theory calculations and vibrational spectral analysis of 3,5-(dinitrobenzoic acid)

    Article • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, May 2011, Elsevier

    Mauricio Alcolea Palafox

  51. Tautomerism in 5-Bromouracil: Relationships with Other 5-Haloderivatives and Effect of the Microhydration

    Article • Spectroscopy Letters, April 2011, Taylor & Francis

    Mauricio Alcolea Palafox

  52. 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

    Article • Journal of Computer-Aided Molecular Design, December 2010, Springer Science + Business Media

    Mauricio Alcolea Palafox

  53. Hydration Analysis of Antiviral Agent AZT by Means of DFT and MP2 Calculations

    Article • The Journal of Physical Chemistry, November 2010, American Chemical Society (ACS)

    Mauricio Alcolea Palafox

  54. ChemInform Abstract: Conformational Study of Several Diazabicyclanols by the AM1 Method.

    Article • ChemInform, August 2010, Wiley

    Mauricio Alcolea Palafox

  55. ChemInform Abstract: The Prediction of Vibrational Spectra: The Use of Scale Factors

    Article • ChemInform, June 2010, Wiley

    Mauricio Alcolea Palafox

  56. Relationships observed in the structure and spectra of uracil and its 5-substituted derivatives

    Article • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, April 2010, Elsevier

    Mauricio Alcolea Palafox

  57. 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

    Article • Vibrational Spectroscopy, March 2010, Elsevier

    Mauricio Alcolea Palafox

  58. Quantum Chemical Scaling and Its Importance: The Infrared and Raman Spectra of 5-Bromouracil

    Article • Spectroscopy Letters, January 2010, Taylor & Francis

    Mauricio Alcolea Palafox

  59. Tautomerism of the natural thymidine nucleoside and the antiviral analogue D4T. Structure and influence of an aqueous environment using MP2 and DFT methods

    Article • Physical Chemistry Chemical Physics, January 2010, Royal Society of Chemistry

    Mauricio Alcolea Palafox

  60. Hydrogen Bond Analysis of L-Ascorbic Acid: Ab Initio Study

    Article • January 2010, American Institute of Physics

    Mauricio Alcolea Palafox

  61. FT-IR and FT-Raman spectra of complex of La(III) with 6-aminouracil

    Article • January 2010, American Institute of Physics

    Mauricio Alcolea Palafox

  62. FT-IR and FT-Raman Spectra of 2, 6-Difluorobenzonitrile

    Article • January 2010, American Institute of Physics

    Mauricio Alcolea Palafox

  63. 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

    Article • Journal of Molecular Structure THEOCHEM, January 2010, Elsevier

    Mauricio Alcolea Palafox

  64. Raman and Infrared Spectra of Hydrated 2,4-Dithiouracil Molecule

    Article • January 2010, American Institute of Physics

    Mauricio Alcolea Palafox

  65. Raman And Infrared Spectra Of Hydrated 5-Nitrouracil Molecule

    Article • January 2010, American Institute of Physics

    Mauricio Alcolea Palafox

  66. Simulation of the First Hydration Shell of Nucleosides D4T and Thymidine: Structures Obtained Using MP2 and DFT Methods

    Article • The Journal of Physical Chemistry, February 2009, American Chemical Society (ACS)

    Mauricio Alcolea Palafox

  67. On the Connection between the Complexation and Aggregation Thermodynamics of Oxyethylene Nonionic Surfactants

    Article • The Journal of Physical Chemistry, November 2008, American Chemical Society (ACS)

    Mauricio Alcolea Palafox

  68. FT-IR, FT-Raman spectra, density functional computations of the vibrational spectra and molecular geometry of biomolecule 5-aminouracil

    Article • Chemical Physics, November 2007, Elsevier

    Mauricio Alcolea Palafox

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

    Article • Chemical Physics Letters, September 2007, Elsevier

    Mauricio Alcolea Palafox

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

    Article • Journal of Raman Spectroscopy, August 2007, Wiley

    Mauricio Alcolea Palafox, Dr Kamil Lang

  71. Geometrical parameters, vibrational wavenumbers, and relationships established with six difluorobenzonitriles

    Article • International Journal of Quantum Chemistry, January 2007, Wiley

    Mauricio Alcolea Palafox

  72. Unexpected binding mode of gemini surfactants and γ-cyclodextrin: DOSY as a tool for the study of complexation

    Article • Chemical Physics Letters, December 2006, Elsevier

    Mauricio Alcolea Palafox

  73. 4-Aminobenzonitrile:ab initio calculations, FTIR and Raman spectra

    Article • Journal of Raman Spectroscopy, January 2006, Wiley

    Mauricio Alcolea Palafox

  74. IR and Raman spectra, density functional computations of vibrational spectrum, molecular geometry, atomic charges, and some molecular properties of 3-aminobenzonitrile molecule

    Article • International Journal of Quantum Chemistry, January 2006, Wiley

    Mauricio Alcolea Palafox

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

    Article • International Journal of Quantum Chemistry, January 2005, Wiley

    Mauricio Alcolea Palafox

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

    Article • ChemInform, December 2003, Wiley

    Mauricio Alcolea Palafox

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

    Article • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, September 2003, Elsevier

    Mauricio Alcolea Palafox

  78. Benzonitriles: Survey of their importance and scaling of their vibrational frequencies

    Article • International Journal of Quantum Chemistry, January 2003, Wiley

    Mauricio Alcolea Palafox

  79. Accurate scaling of the vibrational spectra of aniline and several derivatives

    Article • Journal of Molecular Structure THEOCHEM, September 2002, Elsevier

    Mauricio Alcolea Palafox

  80. 3,5-Difluorobenzonitrile: ab initio calculations, FTIR and Raman spectra

    Article • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, July 2002, Elsevier

    Mauricio Alcolea Palafox

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

    Article • Journal of Molecular Structure THEOCHEM, May 2002, Elsevier

    Mauricio Alcolea Palafox

  82. Quantum chemical predictions of the vibrational spectra of polyatomic molecules.

    Article • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, February 2002, Elsevier

    Mauricio Alcolea Palafox

  83. Study of phenothiazine andN-methyl phenothiazine by infrared, raman,1H-, and13C-NMR spectroscopies

    Article • International Journal of Quantum Chemistry, January 2002, Wiley

    Mauricio Alcolea Palafox

  84. Theoretical quantum chemical study of benzoic acid: Geometrical parameters and vibrational wavenumbers

    Article • International Journal of Quantum Chemistry, January 2002, Wiley

    Mauricio Alcolea Palafox

  85. Quantum chemical study of several monocyclic complex β-lactam C-3, C-4, and N-derivatives, and β-ring model molecules

    Article • International Journal of Quantum Chemistry, January 2002, Wiley

    Mauricio Alcolea Palafox

  86. Ab initio calculations, FTIR and Raman spectra of 2,3-difluorobenzonitrile

    Article • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, October 2001, Elsevier

    Mauricio Alcolea Palafox

  87. Laser Raman and IR spectra and force fields for 2,4-dichlorobenzonitrile

    Article • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, February 2001, Elsevier

    Mauricio Alcolea Palafox

  88. FTIR study of five complex β-lactam molecules

    Article • Biopolymers, January 2001, Wiley

    Mauricio Alcolea Palafox

  89. Ab initio study of geometrical structures of SiH3–XH silanes

    Article • Journal of Molecular Structure THEOCHEM, August 2000, Elsevier

    Mauricio Alcolea Palafox

  90. FTIR and FT-Raman spectra of 5-methyluracil (thymine)

    Article • Journal of Raman Spectroscopy, January 2000, Wiley

    Mauricio Alcolea Palafox

  91. Fourier transform Raman spectrum andab initio and density functional computations of the vibrational spectrum, molecular geometry, atomic charges and some molecular properties of the anticarcinogenic drug 5-fluorouracil

    Article • Journal of Raman Spectroscopy, January 2000, Wiley

    Mauricio Alcolea Palafox

  92. Geometry and frequencies of the halothane molecule

    Article • Journal of Molecular Structure THEOCHEM, December 1999, Elsevier

    Mauricio Alcolea Palafox

  93. Inter-relationships between the geometrical parameters of the amino group in several para -substituted anilines

    Article • Journal of Molecular Structure THEOCHEM, December 1999, Elsevier

    Mauricio Alcolea Palafox

  94. A reinvestigation of the molecular structure of dimethyl- N -nitramine by gas electron diffraction, ab initio calculations of the molecular geometry and the force field and vibrational spectra

    Article • Journal of Molecular Structure, August 1999, Elsevier

    Mauricio Alcolea Palafox

  95. A comparative study of the scaled vibrational frequencies in the local anesthetics procaine, tetracaine and propoxycaine by means of semiempirical methods: AM1, PM3 and SAM1

    Article • Journal of Molecular Structure THEOCHEM, February 1999, Elsevier

    Mauricio Alcolea Palafox

  96. Infrared Study of Phenothiazine and N-Methyl Phenothiazine

    Article • January 1999, Springer Science + Business Media

    Mauricio Alcolea Palafox

  97. Quantum Chemical Predictions of the NMR Spectrum of Phenothiazine and N-Methyl Phenothiazine

    Article • January 1999, Springer Science + Business Media

    Mauricio Alcolea Palafox

  98. Synthesis and characterisation of complex of Cu(II) with 5-azauracil

    Article • January 1999, Springer Science + Business Media

    Mauricio Alcolea Palafox

  99. Synthesis and characterisation of complex of Cu(II) with 5-carboxy-2-thiouracil

    Article • January 1999, Springer Science + Business Media

    Mauricio Alcolea Palafox

  100. Synthesis and characterisation of complex of Cu(II) with 6-azauracil

    Article • January 1999, Springer Science + Business Media

    Mauricio Alcolea Palafox

  101. Uracil molecule: the transferability of the scale factors for the prediction of the infrared spectra

    Article • January 1999, Springer Science + Business Media

    Mauricio Alcolea Palafox

  102. Vibrational study of 3-methyluracil

    Article • January 1999, Springer Science + Business Media

    Mauricio Alcolea Palafox

  103. Vibrational study of α- and γ-pyridone

    Article • January 1999, Springer Science + Business Media

    Mauricio Alcolea Palafox

  104. A Spectroscopic Study of Several β-Lactams by FT-IR and Theoretical Methods

    Article • January 1997, Springer Science + Business Media

    Mauricio Alcolea Palafox

  105. A Study of Para-Aminobenzoic Acid: Structure, Frequencies, Torsion and Inversion Barriers of the Amino Group

    Article • January 1997, Springer Science + Business Media

    Mauricio Alcolea Palafox

  106. Effect of Electron Correlation on Interpretation of Vibrational Spectra and on Energy Barrier and Structural Parameter Estimates for Simplest Amines

    Article • January 1997, Springer Science + Business Media

    Mauricio Alcolea Palafox

  107. Frequencies and Structure of the 1,3-Deimethyluracil Devier

    Article • January 1997, Springer Science + Business Media

    Mauricio Alcolea Palafox

  108. Infrared Scaled Frequencies by Semiempirical Methods in Several Local Anesthetics of Procaine Type

    Article • January 1997, Springer Science + Business Media

    Mauricio Alcolea Palafox

  109. Neutral and Dipolar forms of Meta-Aminobenzoic Acid

    Article • January 1997, Springer Science + Business Media

    Mauricio Alcolea Palafox

  110. Characterization of the β-Lactam Ring Fundamental Vibrations by Ab Initio and FT-IR Methods

    Article • January 1995, Springer Science + Business Media

    Mauricio Alcolea Palafox

  111. Comparison Between the IR Spectra and the Structure of the Two Conformations of a Diazabicyclanol

    Article • Spectroscopy Letters, November 1994, Taylor & Francis

    Mauricio Alcolea Palafox

  112. Dimer form of 1,3-dimethyluracil studied by theAM1 semiempirical method

    Article • International Journal of Quantum Chemistry, July 1994, Wiley

    Mauricio Alcolea Palafox

  113. Infrared and Raman Study of the Local Anesthetic Procaine

    Article • Spectroscopy Letters, June 1994, Taylor & Francis

    Mauricio Alcolea Palafox

  114. Eclipsed and staggered conformations of (SIH3)2F+: An ab initio study

    Article • International Journal of Quantum Chemistry, March 1994, Wiley

    Mauricio Alcolea Palafox

  115. Inverse bond length/bond angle relationships

    Article • Journal of Molecular Structure THEOCHEM, February 1994, Elsevier

    Mauricio Alcolea Palafox

  116. Spectroscopy of p-Methoxybenzoic Acid: An AM1 and ab Initio Study

    Article • Applied Spectroscopy, January 1994, SAGE Publications

    Mauricio Alcolea Palafox

  117. Vibrational frequencies, conformations and geometry of procaine

    Article • Vibrational Spectroscopy, January 1994, Elsevier

    Mauricio Alcolea Palafox

  118. Structure and spectral characteristics of o-aminobenzoic acid by AM1

    Article • Vibrational Spectroscopy, October 1993, Elsevier

    Mauricio Alcolea Palafox

  119. An AM1 study of structure and conformational isomerism in bicyclo[3.3.1]nonane and several 3,7-diaza derivatives

    Article • Journal of Molecular Structure THEOCHEM, September 1993, Elsevier

    Mauricio Alcolea Palafox

  120. Infrared and Raman Study of Benzocaine Hydrochloride

    Article • Spectroscopy Letters, September 1993, Taylor & Francis

    Mauricio Alcolea Palafox

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

    Article • Journal of Molecular Structure THEOCHEM, August 1993, Elsevier

    Mauricio Alcolea Palafox

  122. Nonempirical quantum chemical calculation for nitramide, its chloro- and methyl-substituted derivatives. I. Structure of equilibrium forms

    Article • Journal of Structural Chemistry, January 1993, Springer Science + Business Media

    Mauricio Alcolea Palafox

  123. A comparative study of the procaine—H+ structures. Interpretation of the procaine hydrochloride spectra by AM1

    Article • Journal of Molecular Structure THEOCHEM, October 1992, Elsevier

    Mauricio Alcolea Palafox

  124. AM1 study of several diazabicyclanones

    Article • Journal of Molecular Structure THEOCHEM, October 1992, Elsevier

    Mauricio Alcolea Palafox

  125. Conformational study of several diazabicyclanols by the AM1 method

    Article • Journal of Molecular Structure THEOCHEM, May 1992, Elsevier

    Mauricio Alcolea Palafox

  126. A comparative study of the vibrational frequencies and intensities in benzocaine by means of semiempirical methods: AM1, MINDO/3 and MNDO

    Article • Journal of Molecular Structure THEOCHEM, November 1991, Elsevier

    Mauricio Alcolea Palafox

  127. Structural and vibrational study of the 3,7-dimethyl-3,7- diazabicyclo [3.3.1] nonan-9-ol molecule by the AM1 method

    Article • Journal of Molecular Structure, September 1991, Elsevier

    Mauricio Alcolea Palafox

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

    Article • Journal of Molecular Structure THEOCHEM, April 1991, Elsevier

    Mauricio Alcolea Palafox

  129. Raman spectra and vibrational analysis for benzocaine

    Article • Journal of Raman Spectroscopy, December 1989, Wiley

    Mauricio Alcolea Palafox

  130. Calculation of the transitions in the amine inversion vibration of some local anesthetics

    Article • Journal of Molecular Structure, May 1988, Elsevier

    Mauricio Alcolea Palafox

  131. Infrared study of some solid local anesthetics

    Article • Spectrochimica Acta Part A Molecular Spectroscopy, January 1988, Elsevier

    Mauricio Alcolea Palafox

  132. Laser Raman spectroscopy of some local anesthetics

    Article • Journal of Molecular Structure, March 1986, Elsevier

    Mauricio Alcolea Palafox