Directorio

von Putlitz, G. S., Espinoza Vázquez, A.*, Rodríguez Gómez, F. J., Negrón-Silva, G., Figueroa, I. A., Orozco-Cruz, R., Miralrio, A., & Castro, M. (2022). Corrosion inhibition of 1-benzyl-4-((benzyloxy) methyl)-1H-1,2,3-triazole (BBT) for C844 bronze in saline medium and theoretical study. Journal of Molecular Structure, 1267, 133590.
DOI:10.1016/j.molstruc.2022.133590

Ontiveros-Rosales, M., Espinoza-Vázquez, A., Rodríguez Gómez, F., Valdez-Rodríguez, S., Miralrio, A., Acosta-Garcia, B., & Castro, M. (2022). Imidazolate of 1-butyl-3-ethyl imidazole as corrosion inhibitor on API 5L X52 steel in NaCl saturated with CO₂. Journal of Molecular Liquids, 363, 119826.
DOI:10.1016/j.molliq.2022.119826

Espinoza-Vázquez, A.*, Rodríguez-Gómez, F. J., Figueroa-Vargas, I. A., Pérez-Vásquez, A., Mata, R., Miralrio, A.*, Galván-Martínez, R., Castro, M., & Orozco-Cruz, R. (2022). 4-Phenylcoumarin (4-PC) Glucoside from Exostema caribaeum as Corrosion Inhibitor in 3% NaCl Saturated with CO₂ in AISI 1018 Steel: Experimental and Theoretical Study. International Journal of Molecular Sciences, 23(6), 3130.
DOI:10.3390/ijms23063130

Espinoza Vázquez, A.*, González-Olvera, R., Moreno Cerros, D., Negrón Silva, G. E.*, Figueroa, I. A., Rodríguez Gómez, F. J., Castro, M., Miralrio, A., & Huerta, L. (2021). Inhibition of acid corrosion in API 5L X52 steel with 1,2,3-triazole derivatized from benzyl alcohol: Experimental and theoretical studies. Journal of Molecular Structure, 1242, 130731.
DOI:10.1016/j.molstruc.2021.130731

Limon, P., Miralrio, A., Gómez-Balderas, R.*, & Castro, M.* (2021). Small Transition-Metal Mixed Clusters as Activators of the C–O Bond. Fe_nCu_m–CO (n + m = 6): A Theoretical Approach. Journal of Physical Chemistry A, 125(36), 7940-7955.
DOI:10.1021/acs.jpca.1c05919

Espinoza Vázquez, A.*, López Reséndiz, L. A., Figueroa, I. A., Rodríguez Gómez, F. J., Figueroa, M.*, ÁNgeles Beltrán, D., Castro, M., & Miralrio, A. (2020). Corrosion inhibition assessment on API 5L X70 steel by preussomerin G immersed in saline and saline acetic. Journal of Adhesion Science and Technology, 35(8), 873–899.
DOI:10.1080/01694243.2020.1826828

Benitez-Medina, G. E.*, Flores, R., Vargas, L., Cuenú, F., Sharma, P., Castro, M.*, & Ramírez, A.* (2021). Hybrid material by anchoring a ruthenium(ii) imine complex to SiO₂: preparation, characterization and DFT studies. RSC Advances, 11(11), 6221-6233.
DOI:10.1039/d0ra09282g

Espinoza Vázquez, A.*, Figueroa, I. A., Rodriguez Gómez, F. J., Vásquez, A. P., Mata, R., Ángeles Beltrán, D., Miralrio, A., & Castro, M.* (2021). (–) – Epicatechin gallate as a corrosion inhibitor for bronze in a saline medium and theoretical study. Journal of Molecular Structure, 1227, 129416.
DOI:10.1016/j.molstruc.2020.129416

Limon, P., Miralrio, A.*, Gomez-Balderas, R.*, & Castro, M.* (2020). Carbon Monoxide Activation on Small Iron Magnetic Cluster Surfaces, Fe_nCO, n = 1–20. A Theoretical Approach. Journal of Physical Chemistry A, 124(48), 9951-9962.
DOI:10.1021/acs.jpca.0c07042

Espinoza-Vázquez, A., Rodríguez-Gómez, F. J., Negrón-Silva, G. E., González-Olvera, R., Ángeles-Beltrán, D., Palomar-Pardavé, M., Miralrio, A., & Castro, M. (2020). Fluconazole and fragments as corrosion inhibitors of API 5L X52 steel immersed in 1M HCl. Corrosion Science, 174, 108853.
DOI:10.1016/j.corsci.2020.108853

Limon, P., Miralrio, A., & Castro, M. (2020). Characterization of Magnetic Series of Iron-Carbon Clusters Fe_nC^0,±1 (n ≤ 13). Journal of Physical Chemistry C, 124(17), 9484-9495.
DOI:10.1021/acs.jpcc.9b11805

Valencia, I., López-Sandoval, H., Ávila-Torres, Y., Castro, M., & Barba-Behrens, N. (2020). Optical and electronic properties of nickel(II) coordinated to chiral amino-alcohols. An experimental and theoretical study. Journal of Molecular Structure, 1202, 127200.
DOI:10.1016/j.molstruc.2019.127200

Limon, P., Miralrio, A., & Castro, M. (2019). Small binary iron-carbon clusters with persistent high magnetic moments. A theoretical characterization. International Journal of Quantum Chemistry, 119(14).
DOI:10.1002/qua.25932

Miralrio, A., Rangel, E., & Castro, M. (2019). Activation of MoS₂ monolayers by substitutional copper and silver atoms embedded in sulfur vacancies: A theoretical study. Applied Surface Science, 481, 611-624.
DOI:10.1016/j.apsusc.2019.03.107

Rodríguez-Gómez, F. J., Valdelamar, M. P., Vazquez, A. E., Del Valle Perez, P., Mata, R., Miralrio, A., & Castro, M. (2019). Mycophenolic acid as a corrosion inhibitor of carbon steel in 3% wt. NaCl solution. an experimental and theoretical study. Journal of Molecular Structure, 1183, 168-181.
DOI:10.1016/j.molstruc.2018.12.035

Castro, M., & Chigo Anota, E. (2019). Growth of iron clusters on octahedral B₁₂N₁₂ cage: A time-dependent-DFT analysis. Structural Chemistry, 30(1), 195-200.
DOI:10.1007/s11224-018-1193-2

Miralrio, A., Rangel Cortes, E., & Castro, M. (2018). Electronic properties and enhanced reactivity of MoS₂ monolayers with substitutional gold atoms embedded into sulfur vacancies. Applied Surface Science, 455, 758-770.
DOI:10.1016/j.apsusc.2018.05.220

Anota, E. C., Villanueva, M. S., Hernández, A. B., Hernández, W. I., & Castro, M. (2018). Retention of carbon monoxide onto magnetic [BN fullerene: B₆]⁻ and [BN fullerene: C₆]⁻ nanocomposites. Applied Physics A: Materials Science and Processing, 124(9).
DOI:10.1007/s00339-018-2015-5

Limon, P., Miralrio, A., & Castro, M. (2018). Adsorption and dissociation of carbon monoxide on iron and iron-carbon clusters: Fe_n+2CO and Fe_nC+2CO, n=4 and 7. A theoretical study. Computational and Theoretical Chemistry, 1129, 37-47.
DOI:10.1016/j.comptc.2018.02.018

Hernández, E., Bertin, V., Soto, J., Miralrio, A., & Castro, M. (2018). Catalytic reduction of nitrous oxide by the low-symmetry Pt₈ cluster. Journal of Physical Chemistry A, 122(8), 2209-2220.
DOI:10.1021/acs.jpca.7b11055

García-Ortiz, A. L., Domínguez-González, R., Romero-Ávila, M., Flores-Pérez, B., Guillén, L., Castro, M., & Barba-Behrens, N. (2018). The role of weak interactions in self-assembly of supramolecular associations of benzothiazole derivatives and their coordination compounds. Inorganica Chimica Acta, 471, 550-560.
DOI:10.1016/j.ica.2017.10.012

Anota, E. C., Villanueva, M. S., Morales, A. E., & Castro, M. (2018). Stability, electronic and magnetic properties of the octagraphene-like boron nitride nanosheets: In silico studies. Fullerenes Nanotubes and Carbon Nanostructures, 26(2), 93-99.
DOI:10.1080/1536383X.2017.1422489

Vergara Reyes, H. N., Chigo Anota, E., & Castro, M. (2018). C₆₀-like boron carbide and carbon nitride fullerenes: Stability and electronic properties obtained by DFT methods. Fullerenes Nanotubes and Carbon Nanostructures, 26(1), 52-60.
DOI:10.1080/1536383X.2017.1402006

Chigo Anota, E., Salazar Villanueva, M., Shakerzadeh, E., & Castro, M. (2018). Adsorption and possible dissociation of glucose by the [BN fullerene-B ₆ ] ^– magnetic nanocomposite. in silico studies. Applied Nanoscience (Switzerland), 8(3), 455-465.
DOI:10.1007/s13204-018-0664-5

Moral, M., Garzón-Ruiz, A., Castro, M., Canales-Vázquez, J., & Sancho-García, J. C. (2017). Virtual design in organic electronics: Screening of a large set of 1,4-bis(phenylethynyl)benzene derivatives as molecular semiconductors. Journal of Physical Chemistry C, 121(51), 28249-28261.
DOI:10.1021/acs.jpcc.7b07284

Juárez, A. R., Anota, E. C., Cocoletzi, H. H., Ramírez, J. F. S., & Castro, M. (2017). Stability and electronic properties of armchair boron nitride/carbon nanotubes. Fullerenes Nanotubes and Carbon Nanostructures, 25(12), 716-725.
DOI:10.1080/1536383X.2017.1389905

Chigo-Anota, E., Salazar Villanueva, M., Valdez, S., & Castro, M. (2017). In silico studies of the magnetic octahedral B₆ ⁻ cluster—nitric oxide and [B₆ ⁻–NO]⁻–O₂ interactions. Structural Chemistry, 28(6), 1757-1764.
DOI:10.1007/s11224-017-0953-8

Chigo-Anota, E., Cárdenas-Jirón, G., Salazar Villanueva, M., Bautista Hernández, A., & Castro, M. (2017). Covalent functionalization of octagraphene with magnetic octahedral B₆⁻ and non-planar C₆⁻ clusters. Physica E: Low-Dimensional Systems and Nanostructures, 94, 196-203.
DOI:10.1016/j.physe.2017.08.012

Anota, E. C., Hernández, A. B., Morales, A. E., & Castro, M. (2017). Design of the magnetic homonuclear bonds boron nitride nanosheets using DFT methods. Journal of Molecular Graphics and Modelling, 74, 135-142.
DOI:10.1016/j.jmgm.2017.03.019

Anota, E. C., Arriagada, D. C., Hernández, A. B., & Castro, M. (2017). In silico characterization of nitric oxide adsorption on a magnetic [B ₂₄ N ₃₆ fullerene/(TiO ₂ ) ₂ ] − nanocomposite. Applied Surface Science, 400, 283-292.
DOI:10.1016/j.apsusc.2016.12.153

Meza, B., Miranda, P., & Castro, M. (2017). Structural and electronic properties of hydrated V_nH₂O and V_n⁺H₂O,n ≤ 13, systems. Journal of Physical Chemistry C, 121(8), 4635-4649.
DOI:10.1021/acs.jpcc.6b11652

Bernal Texca, F. G., Chigo-Anota, E., Tepech Carrillo, L., & Castro, M. (2017). A DFT study of the electronic and magnetic properties of C₃₆Si₂₄ fullerenes. Computational and Theoretical Chemistry, 1103, 1-10.
DOI:10.1016/j.comptc.2017.01.013

Cano Ordaz, J., Chigo Anota, E., Salazar Villanueva, M., & Castro, M. (2017). Possibility of a magnetic [BN fullerene:B₆ cluster]^– nanocomposite as a vehicle for the delivery of dapsone. New Journal of Chemistry, 41(16), 8045-8052.
DOI:10.1039/c7nj01133d

Cortes Hernandez, H. F., & Castro, M. (2016). Effects of the charge on the structural, electronic and reactivity properties of 43 substituted N–Phenylmaleimides. A DFT study. Journal of Molecular Structure, 1125, 79-92.
DOI:10.1016/j.molstruc.2016.06.063

Flores, R., & Castro, M. (2016). Stability of one- and two-layers [TM(benzene)m]±1, m ≤ 3; TM = fe, co, and ni, complexes. Journal of Molecular Structure, 1125, 47-62.
DOI:10.1016/j.molstruc.2016.06.052

Francisco, H., Bertin, V., Soto, J. R., & Castro, M. (2016). Charge and geometrical effects on the catalytic N2O reduction by Rh6- and Rh6+ clusters. Journal of Physical Chemistry C, 120(41), 23648-23659.
DOI:10.1021/acs.jpcc.6b08172

Flores, R., Cortes, H. F., & Castro, M. (2016). Probing the stability of the M2(benzene)3 M = fe, co, and ni structures upon electron attachment (deletion) and solvated iron clusters by benzene molecules: Fe2(benzene)4. Journal of Molecular Structure, 1103, 295-310.
DOI:10.1016/j.molstruc.2015.09.026

Chigo-Anota, E., Acosta Alejandro, M., Bautista Hernández, A., Soancatl Torres, J. J., & Castro, M. (2016). Long range corrected-wPBE based analysis of the H2O adsorption on magnetic BC3 nanosheets. RSC Advances, 6(24), 20409-20421.
DOI:10.1039/c5ra27231a