Lista completa de publicaciones

  1. The Use of Grand Canonical Density Functional Theory Global and Local Reactivity Parameters to Study Electrochemical Processes in Energy Storage Materials, Claudia Islas-Vargas, Alfredo Guevara-García, Marcelo Galván, Journal of the Mexican Chemical Society, 69(1), 268-292 (2025). https://doi.org/10.29356/jmcs.v69i1.2289
  2. Theoretical study of the oxidative desulfurization reaction in sulfur compounds present in crude oil, Luis Ignacio Perea-Ramírez, Paulino Zerón, Luis Ángel Zárate-Hernández, Guadalupe Castro, Marcelo Galván, Marco Franco-Pérez, Myrna H. Matus, Julián Cruz, Computational and Theoretical Chemistry 1241 (2024) 114887. https://doi.org/10.1016/j.comptc.2024.114887
  3. Redox properties of PbO2, IrO2 and SnO2 (110) surfaces with an adsorbed OH molecule: a chemical reactivity study in the grand canonical ensemble, Claudia Islas-Vargas, Alfredo Guevara-García, Marcelo Galván, Theoretical Chemistry Accounts, 143, 34, (2024). https://doi.org/10.1007/s00214-024-03103-2
  4. Hydrodesulfurization of Dibenzothiophene: A Machine Learning Approach, Guadalupe Castro, Julián Cruz‐Borbolla, Marcelo Galván, Alfredo Guevara‐García, Joel Ireta, Myrna H Matus, Amilcar Meneses‐Viveros, Luis Ignacio Perea‐Ramírez, Miriam Pescador‐Rojas, ChemistryOpen, e202400062, (2024). https://doi.org/10.1002/open.202400062
  5. Conformational preference of dipeptide zwitterions in aqueous solvents, Francisco Adasme-Carreño, Alvaro Ochoa-Calle, Marcelo Galván, Joel Ireta, Physical Chemistry Chemical Physics, 26, 8210-8218 (2024). https://doi.org/10.1039/d3cp05742a
  6. Adsorption grand potential of OH on metal oxide surfaces, Claudia Islas-Vargas, Alfredo Guevara-García, Marcelo Galván, Journal of Molecular Modeling (2024) 30:379. https://doi.org/10.1007/s00894-024-06170-1
  7. Activated layered double hydroxides: assessing the surface anion basicity and its connection with the catalytic activity in the cyanoethylation of alcohols. Guadalupe Castro, Jaime S Valente, Marcelo Galván, Joel Ireta, Physical Chemistry Chemical Physics, 24, (38), 23507-23516 (2022).
  8. Electronic structure behavior of PbO2, IrO2, and SnO2 metal oxide surfaces (110) with dissociatively adsorbed water molecules as a function of the chemical potential, Claudia Islas-Vargas, Alfredo Guevara-García, Marcelo Galván, J. Chem. Phys. 174, 074704 (2021).
  9. Effects of Intra-Structural Interactions of Indium Hexacyanoferrate on the Li+ and K+ Intercalation Potential, Jhon Harrison Sierra-Uribe, Claudia Islas-Vargas, Alfredo Guevara-García, M. Oliver-Tolentino, G. Ramos-Sánchez, Marcelo Galván, Ignacio González, Journal of The Electrochemical Society, 168, (10), 100511 (2021).
  10. Determination of active sites on Na2SiO3 and Li2SiO3 catalysts for methanol dissociation and methoxide stabilization concerning biodiesel production, Cristina Cuautli, Issis Romero-Ibarra, Jorge Vazquez-Arenas, Marcelo Galvan, Fuel, 298, 15, 120840 (2021).
  11. Establishing the Relationship between Quantum Capacitance and Softness of N-Doped Graphene/Electrolyte Interfaces within the Density Functional Theory Grand Canonical Kohn–Sham Formalism, Alvaro Ochoa-Calle, Alfredo Guevara-García, Jorge Vazquez-Arenas, Ignacio González, and Marcelo Galván, J. Phys. Chem. A, 124, 573–581 (2020).
  12. Experimental and Theoretical Investigation on the Origin of the High Intercalation Voltage of K2Zn3[Fe(CN)6]2 Cathode, Claudia Islas-Vargas, Alfredo Guevara-García, M. Oliver-Tolentino, G. Ramos-Sánchez, I. González, Marcelo Galván, Journal of The Electrochemical Society, 166 (3) A5139-A5145 (2019).
  13. Using local softness to reveal oxygen participation in redox processes in cathode materials, Luis Ignacio Perea-Ramírez Alfredo Guevara-García Marcelo Galván, J. Mol. Model. 24, 227 (2018).
  14. Theoretical study of the adsorption of substituted guaiacol and catechol radicals on a graphite surface, Luis Ignacio Perea-Ramírez, Rubicelia Vargas, Zaira Domínguez, Magali Salas-Reyes, Myrna H. Matus y Marcelo Galván, Electrochimica Acta, 242, 66-72, (2017).
  15. Theoretical evidence of the relationship established between the HO radicals and H2O adsorptions and the electroactivity of typical catalysts used to oxidize organic compounds, Raciel Jaimes, Jorge Vazquez-Arenas, Ignacio González y Marcelo Galván, Electrochimica Acta, 229, 345-351, 2017.
  16. Sensing the active site properties of enzymes as a function of the size of an effective peptidic environment using DFT reactivity parameters, Mayra Lozano-Espinosa, Alfredo Guevara-García y Marcelo Galván, Theoretical Chemistry Accounts, 135, 225-238, (2016).
  17. Nature of Hydrogen Bonds and S···S Interactions in the L-Cystine Crystal, Anaid G. Flores-Huerta, Alexandre Tkatchenko, Journal of Physical Chemistry A, 120, 4223-4230 (2016).
  18. Delimiting the boron influence on the adsorptive properties of water and .OH radicals on H-terminated Boron Doped Diamond catalysts: A Density Functional Theory Analysis, Raciel Jaimes, Jorge Vazquez-Arenas , Ignacio González y Marcelo Galván, Surf. Sci., 663, 27 (2016).
  19. Confinement effects on the spin potential of first row transition metal cations, Mayra Lozano-Espinosa, Jorge Garza y Marcelo Galván, Philosophical Magazine, DOI:10.1080/14786435.2016.1258498,(2016).
  20. Experimental and Theoretical Analysis Accounting for Differences of Pyrite and Chalcopyrite Oxidative Behaviors for Prospective Environmental and Bioleaching Applications, René H. Lara, Jorge Vázquez-Arenas, Guadalupe Ramos-Sanchez, Marcelo Galvan, y Luis Lartundo-Rojas, J. Phys. Chem. C, 119, 18364-18379 (2015).
  21. Sensing polarization effects through the analysis of the effective C6 dispersion coefficients in NaCl solutions, Alfredo Guevara-García, Joel Ireta y Marcelo Galván, J. Chem. Phys. 142, 014504 (2014).
  22. DFT study of adsorption of the corrosion inhibitor 2-mercaptoiidazole on to Fe(100) surface. Juan Radilla, Guillermo E. Negrón-Silva, Manuel Palomar-Pardavé, Mario Romero-Romo y Marcelo Galván, Electrochimica Acta, 112, 577-586 (2013).
  23. Soft-Soft Interactions in the Protein-Protein Recognition Process: The K1 Channel-Charybdotoxin. Felipe Aparicio, Nelly González-Rivas, Joel Ireta, Arturo Rojo, Laura I. Escobar, Andrés Cedillo y Marcelo Galván, International Journal of Quantum Chemistry, 112(22), 3618-3623 (2012).
  24. Application of the Active Space Self-Interaction Correction Method to Molecular Systems. Felipe Aparicio, Jorge Garza y Marcelo Galván, Journal of the Mexican Chemical Society, 56(3), 338-345 (2012).
  25. Peptide sr11a from Conus spurius is a novel peptide blocker for Kv1 potassium channels, Aguilar Manuel B., Perez-Reyes Liliana I., Lopez Zinaeli, Heimer de la Cotera Edgar P., Falcon Andres, Ayala Ciceron, Galvan Marcelo, Salvador Carolina, Escobar Laura I., Peptides, 31(7), 1287-1291 (2010).
  26. Conformational analysis of p-X-anilino dioxaphosphinanes. Substituent effects on 31P and 15N NMR signals and on negative hyperconjugation (n–σ*), Zaira Domínguez, Marcelo Galván, Ma. Teresa Cortez, Magali Salas, Rocío Meza, Marco A. Leyva-Ramírez y Bárbara Gordillo, Tetrahedron, 66 (11), 2066-2076 (2010).
  27. Two state reactivity mechanism for the rearrangement of hydrogen peroxynitrite to nitric acid. Renato Contreras, Marcelo Galván, Mónica Oliva, Vincent S. Safont, Juan Andrés, Doris Guerra, Arie Aizman. Chem. Phys. Lett., 457, 216-221, 2008.
  28. Folded Conformations Of Maitotoxin, Myrna H. Matus, Laura Escobar y Marcelo Galván., J. Mex. Chem. Soc. 52, 73-76, 2008.
  29. Theoretical Investigations of Oxygen-17 NMR Chemical Shifts to Discriminate among Helical Forms, Itzam De Gortari, Marcelo Galvan, Joel Ireta, Matthew Segall, Chris J. Pickard, Mike Payne, J. Phys. Chem. A 111 13099-13105 (2007).
  30. Nucleophilicity index from perturbed electrostatic potentials, Cedillo A., Contreras R, Galvan, M., Aizman, A.Andres, J. Phys. Chem. A 111(12) 2442-2447 (2007).
  31. Nuclear Fukui functions from nonintegral electron number calculations, Carlos Cárdenas , Eduardo Chamorro , Marcelo Galván , Patricio Fuentealba, Int. J. Quant. Chem. 107 (4) 807-815 (2007).
  32. Dimerization of thymol blue in solution: theoretical evidence, Patricia Balderas-Hernández, Rubicelia Vargas, Alberto Rojas-Hernández, Ma. Teresa Ramírez-Silva and Marcelo Galván, Talanta, 71 (3) 1061-1067 (2007).
  33. Determination of the complexation constants of Pb(II) and Cd(II) with thymol blue using spectrophotometry, SQUAD and the HSAB principle. Balderas-Hernandez, P., Rojas-Hernandez, A., Galvan, M., Romo, M. R., Palomar-Pardave, M., Ramirez-Silva, M. T., Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 66 (1): 68-73 (2007).
  34. The Effect of Double Bonds on the Conducting Properties of Ciguatoxin 3C and Tetrahydropyrane Based Polymers, Myrna H. Matus, Jorge Garza y Marcelo Galván, J. Phys. Chem. B, 110(3) 1172-1178 (2006).
  35. Potential energy landscape of monolayer surface system governed by repulsive lateral interactions: the case of (3x3)-I-Pt(111), A. Tkatchenko, N. Batina, M. Galvan, Phys. Rev. Lett. 97(3) 036102 (2006).
  36. Comparison between the frozen core and finite differences approximations for the generalized spin-dependent global and local reactivity descriptors in small molecules, Garza, J, Vargas, R., Cedillo, A., Galvan, M., Chattaraj, P.K. Theor. Chim Acc. 115, 257-265 (2006).
  37. Adsorption site. Core level shifts and charge transfer on the Pd(111)-I(root3xroot3)surface, M. Gothelid, H. von Schenck, J. Weissendrieder, B. Akerman, A. Tkatchenko, M. Galvan Surf. Sci. 600(15) 3093-3098 (2006).
  38. Substituent Effects, P.K. Chattaraj, N. Gonzalez-Rivas, M.H. Matus y M. Galvan, J. Phys. Chem. A 109, 5602-5607 (2005).
  39. Structural Transitions in the Polyalanine -Helix under Uniaxial Strain, Joel Ireta, Jorg Neugebauer, Matthias Scheffler, Arturo Rojo y Marcelo Galván, J. Am. Chem. Soc., 127, 17241-17244 (2005).
  40. STM Image Simulation: Effect of the number of Tunneling States and the Isosurface Value, Juan Radilla, Marcelo Galván, Yolanda Trinidad-Reyes y Nikola Batina, in Scanning-Probe and Other Novel Microscopies of Local Phenomena in Nanostructured Materials, edited by S.V. Kalinin, B. Goldberg, L.M. Eng, and .D. Huey (Mater. Res. Soc. Symp. Proc. 838E, Warrendale, PA , 2005), 010.1
  41. Local HSAB principle in the conjugate addition of p-substituted thiophenols to cyclohexenone, R. Meza, B. Gordillo y M. Galvan, Int. J. Quant. Chem., 104, 29-37 (2005).
  42. DFT-Quantum Chemical Study of the HZSM-5-cyclohexene interaction pathways. A. Cuan, J. M. Martinez Magadan, I. Garcia-Cruz y M. Galvan, J. Mol. Catal. A-Chemical, 236, 194-205, (2005).
  43. Charge Transfer and Adsorption energies in the iodine-Pt(111) interaction, A. Tkachenko, N. Batina, A. Cedillo y M. Galvan, Surf. Sci. 581, 58-65 (2005).
  44. A Philicity based análisis of adsorption of small molecules in zeolites, Angeles Cuán, Marcelo Galván y Pratim Kumar Chattaraj, J. Chem. Sci. 117, 541-548 (2005).
  45. Spectrophotometric study of the system Hg(II)-thymol-blue-H2O and its evidence through electrochemical means, Balderas-Hernandez P., Rojas-Hernandez, A., Galvan, M. Ramirez-Silva M.T. Spectrochim Acta A60 (3), 569-577 (2004).
  46. Is the fukui function a right descriptor of hard-hard interactions?, J. Melin, F. Aparicio, V. Subramanian, M. Galvan, P.K. Chattaraj, J. Phys. Chem. A, 108, 2487 (2004).
  47. Basis set effects on frontier molecular energies and energy gaps: A comparative study between plane waves and localized basis functions in molecular systems., Myrna H. Matus, J. Garza and M. Galvan, J. Chem. Phys. 120, 10359-10363 (2004).
  48. Wave Function instabilities in the cis-trans isomerization and singlet-triplet energy gaps in a push-pull compound, Myrna H. Matus, Renato Contreras, Andres Cedillo, Marcelo Galvan, J. Chem. Phys., 119, 4112-4116, (2003).
  49. The role of the protons and the electrostatic potential in the reactivity of the (110) sulfated zirconia surface, Joel Ireta, Felipe Aparicio, Margarita Viniegra y Marcelo Galvan, J. Phys. Chem B, 107, 811-818, (2003).
  50. On the existence of electronic states confined by charged groups in proteins, F. Aparicio, J. Ireta, A. Rojo, L. Escobar, A. Cedillo y M . Galván, J. Phys. Chem. B, 107, 1692-1697, (2003).
  51. Global and Local Reactivity and Activating Patterns of HOOX (X=H, NO2,CO2-,SO3-) peroxides with solvent effects, F. Aparicio, R. Contreras, A. Cedillo, M. Galvan, J. Phys.Chem. A 107(47), 10098-10104, (2003).
  52. Density functional theory of the cooperativity of hydrogen bonds in an infinite alpha-helix, J. Ireta, J. Neugebauer, M. Scheffler, A. Rojo y M. Galván, J. Phys. Chem. B, 107, 1432-1437, (2003).
  53. Chemical Reactivity in the (N, Ns,v(r)) space, J. Melin, F. Aparicio, M. Galvan, P. Fuentealba, R. Contreras, J. Phys. Chem, A 107(19), 3831-3835, (2003).
  54. Markonikov regioselectivity rule in the light of site activation models, A. Aizman, R. Contreras, M. Galván, A. Cedillo, E. Chamorro y J.C. Santos, J. Phys. Chem A 106 7844-7849 (2002).
  55. A Direct Evaluation of Regional Fukui Functions in Molecules, R.R. Contreras, P. Fuentealba, M. Galvan y P. Perez, Chem. Phys. Lett., 304, 405(1999).
  56. Singlet-Triplet Gaps and Spin Potentials, R. Vargas, M. Galván, y A. Vela, J. Phys. Chem A102, 3134-3140 (1998).
  57. Local reactivity of Charybdotoxin, a K+ channel blocker, J. Ireta, M. Galvan, K. Cho, J.D. Joannopoulos, J. Am. Chem. Soc., 120, 9771 (1998).
  58. Ab-Initio study of Substituted 2-Aminoethylborinates, H. Hopfl, M. Galván, N. Farfán y R. Santillan, J. Mol. Struct. (THEOCHEM), 427, 1-13, 1998.
  59. Dynamic NMR and X-Ray diffraction study of (N-B)-diphenyl(2-amino-ethoxy)borane derivatives of ephedrines and pseudoephedrines, H. Hopfl, N. Farfan, D. Castillo, R. Santillan, R. Contreras, F.J. Martinez-Martinez, M. Galván, R. Alvarez, L. Fernandez, S. Halut y J.C. Daran, J. Organomet. Chemistry, 544, 175-188 (1997).
  60. Plane Waves Basis Sets in The Description of Diatomic Anions and Valence Charge Density, J. Ireta y M. Galván, J. Chem. Phys., 105, 8231 (1996).
  61. On The Stability of Half Filled Shells, R. Vargas y M. Galván, J. Phys. Chem., 100, 14651 (1996).
  62. Theory of Adsorption of Atoms and Molecules on Si(111)-(77), K.D. Brommer, M. Galván, A. Dal Pino, Jr. y J.D. Joannopoulos, Surface Science, 314, 57(1994).
  63. Local Softness, Scanning Tunneling Microscopy and Surface Reactivity, M. Galván, A.Dal Pino Jr., J.Wang and J.D. Joannopoulos, J. Phys. Chem., 97, 783 (1993).
  64. Hardness and Softness in The Ab-Initio Study of Polyatomic Systems M. Galván, A. Dal Pino Jr., and J. D. Joannopoulos, Phys. Rev. Lett., 70, 21 (1993).
  65. Chemical Softness and Impurity Segregation at Grain Boundaries, A.Dal Pino Jr, M. Galván, T.A. Arias and J.D. Joannopoulos, J. Chem. Phys., 98 1606 (1993).
  66. Spin-potential in Kohn-Sham Theory, M. Galván y R. Vargas, J. Phys. Chem., 96, 1625 (1992).
  67. Local Softness and Chemical Reactivity of Maleimide: Nucleophilic Addition, F. Méndez, M. Galván, A. Garritz, A. Vela y J.L. Gázquez, J. Mol. Struc. (TEOCHEM), 277, 81 (1992).
  68. Chemical Reactivity in Density Functional Theory: The N-differentiability Problem., J. L. Gázquez, M. Galván y A. Vela, J. Mol. Struc. (TEOCHEM), 210, 29 (1990).
  69. On The Oscillatory Behavior of The Chemical Potential of Neutral Atoms, A. Vela, M. Galván y J.L. Gázquez, Int. J. Quant. Chem. (Quant. Chem. Symp.), 22,329 (1988).
  70. Chemical Reactivity in Spin-Polarized Density Functional Theory., M. Galván, A. Vela y J.L. Gázquez, J. Phys. Chem., 92, 6470 (1988).
  71. Fukui Function Electronegativity and Hardness in The Kohn-Sham Theory., J. L. Gázquez, A. Vela y M. Galván, Structure and Bonding, 66, 80 (1987).
  72. Gradient Expansion of The Exchange Energy From an Approximate Density-Potential Relation., M. Galván y J.L. Gázquez, J. Chem. Phys., 85, 4203 (1986).
  73. Fukui Function: Spin-Density and Chemical Reactivity, M. Galván, J. L. Gázquez y A. Vela, J. Chem. Phys., 85, 2337 (1986).
  74. Behavior of The Chemical Potential of Neutral Atoms in The Limit of Large Nuclear Charge., J. L. Gázquez, A. Vela y M. Galván, Phys. Rev. Lett., 56, 2606 (1986).
  75. Use of Unrestricted Hartree-Fock Method in The Study of Clusters of Metal Atoms., J. García-Prieto, G. del Conde, M. Galván y O. Novaro, Phys. Rev. B 30, 1030 (1984).
  76. Theoretical Study of Three-Body Non additive Interactions for The H2S-(H2O)2 System, O. Novaro, A. Les, M. Galván y G. del Conde, Theoret. Chim. Acta (Berl) 64, 65 (1983).