Instituto de Física
"Ing. Luis Rivera Terrazas"

Dr. Gregorio Hernández Cocoletzi

 Investigador      SNI III
Responsable del seminario semanal
Física Computacional de la Materia Condensada
CU, Edificio IF3, Oficina 225
+52 (222) 229 55 00, Ext. 2026
gregorio.hernandez
cocoletz

Últimas Publicaciones

  1. Raúl Mendoza-Baez, Dolores Garcia-Toral, Juan Francisco Rivas-Silva, Akari Narayama Sosa Camposeco, Sandra Esteban Gomez, Gregorio Hernandez Cocoletzi and Antonio Flores-Riveros. New Cap-Holed AlP, GaP, and InP Nanotubes”, ACS Omega, 9, (2024), 2920−2930.
    DOI: 10.1021/acsomega.3c08486
  2. Dolores García-Toral, Raúl Mendoza Báez, Jonatan I. Sánchez S, Antonio Flores-Riveros, Gregorio H. Cocoletzi and J. F. Rivas-Silva. Encapsulation of Pollutant Gaseous Molecules by Adsorption on Boron Nitride Nanotubes: A Quantum Chemistry Study, ACS Omega, 6, 14824−14837 (2021). ISSN 2470-1343, I.F. 3.512, India.
    DOI: 10.1021/acsomega.1c00413
  3. Camarillo-Salazar, Erika; García-Díaz, Reyes; Romero de la Cruz, María Teresa; Avila-Alvarado, Yuliana; Fernandez-Escamilla H.N.; Hernández Cocoletzi, Gregorio; Guerra-Sanchez J. Transition metal (Ti, Cu, Zn, Pt) single-atom modified graphene/AS2 (A=Mo, W) van der Waals heterostructures for removing airborne pollutants, Physical Chemistry Chemical Physics , vol. 25 (3), Royal Society of Chemistry, 2023, ISSN: 1463-9076 Online: 1463-9084.
    DOI: 10.1039/D3CP03269H
  4. Akari Narayama Sosa, Brandom Jhoseph Cid, Álvaro Miranda, Luis Antonio Pérez, Gregorio Hernández Cocoletzi, Miguel Cruz-Irisson. A DFT investigation: High-capacity hydrogen storage in metal-decorated doped germanene, Journal of Energy Storage , vol. Vol. 73, Part. B, Pp. 1-13, Elsevier, 2023, ISSN: Online:2352-1538 Print: 2352-152X.
    DOI: 10.1016/j.est.2023.108913
  5. Vo Van On, J.F. Rivas-Silva, Gregorio H. Cocoletzi, J. Guerrero-Sanchez, D.M. Hoat. Feature-rich electronic and magnetic properties in silicene monolayer induced by nitrogenation: A first-principles study, Chemical Physics , vol. 569, Pp. 1-8, Science Direct, 2023, ISSN: 0301-0104
    DOI: 10.1016/j.chemphys.2023.111844
  6. Sneha Upadhyay; Tyler Erickson;Hannah Hall; Ashok Shrestha; David C. Ingram; Kai Sun; Juan Carlos Moreno Hernandez; Gregorio Hernandez Cocoletzi; Noboru Takeuchi; Arthur R. Smith. Molecular beam epitaxy and crystal structure of majority a-plane-oriented and substrate-strained Mn3Sn thin films grown directly on sapphire, Journal of Vacuum Science & Technology A , vol. Vol. 41, Pp. 1-12, AIP Publishing, 2023, ISSN: Online:1520-8559 Print: 0734-2101
    DOI: 10.1116/6.0002535
  7. Juan Carlos Moreno Hernandez, R. Ponce-Pérez, Gregorio H. Cocoletzi. Atomic Scale Understanding of the Initial Stages of the Epitaxial Growth of Zinc-Blende Mnn Onto the Crn (111) Surface, SSRN , vol. Pre-impresión, Pp. 1-27, Elsevier, 2023, ISSN: 1556-5068
    DOI: 10.2139/ssrn.4510167
  8. Sneha Upadhyay, Tyler Erickson1 Hannah Hall, Ashok Shrestha, David C. Ingram, Kai Sun, Juan Carlos Moreno Hernández, Gregorio Hernández Cocoletzi, Naboru Takeuchi, Arthur R. Smith . Exploring the Interfacial Structure and Crystallinity for Direct Growth of Mn3Sn (0001) on Sapphire (0001) by Molecular Beam Epitaxy, Surfaces and Interfaces , vol. 42, Part. B, Pp. 1-7, Elsevier, 2023, ISSN: 2468-0230.
    DOI: 10.1016/j.surfin.2023.103379
  9. Erika Camarillo-Salazar, Reyes Garcia-Diaz, María Teresa Romero de la Cruz, Yuliana Avila-Alvarado, H. N. Fernandez-Escamilla, J. Guerrero-Sanchez & Gregorio Hernández Cocoletzi. Ab initio study of the adsorption of SO2 on single-atom Cu-decorated ZnO(0001) surface, Journal of Molecular Modeling , vol. 29 (3), Pp. 72, Springer, 2023, ISSN: 0948-5023 (electrónico), 1610-2940 (impreso).
    DOI: 10.1007/s00894-023-05476-w
  10. Van On, Voa; Guerrero-Sanchez J; Ponce-Pérez R; Vu, Tuan V; Rivas-Silva J.F;Cocoletzi, G H; & Hoat D.M. Defective and doped MgO monolayer as promising 2D materials for optoelectronic and spintronic applications, Materials Science in Semiconductor Processing, vol. 149, Elsevier, 2022, ISSN: 1369-8001.
    DOI: 10.1016/j.mssp.2022.106876
  11. Nguyen, Duy Khanh; Guerrero-Sanchez J.; Rivas-Silva J.F.; Vu, Tuan V.; Cocoletzi G. H. & Hoat D.M. Chemical functionalization of low-buckled SiGe monolayer: Effects on the electronic and magnetic properties, Materials Science in Semiconductor Processing, vol. 150, Pergamon, 2022, ISSN: 1369-8001.
    DOI: 10.1016/j.mssp.2022.106949
  12. Hernández, Juan C. Moreno,Ponce-Pérez, Rodrigo,Cocoletzi, Gregorio Hernández,Hoat, Do Minh,Takeuchi, Noboru Tuning the half-metallicity in reconstructed CrN (111) surfaces, Surfaces and Interfaces, vol. 35, Elsevier, 2022, ISSN: ISSN: 2468-0230.
    DOI: 10.1016/j.surfin.2022.102420
  13. Vu Thi Kim Lien; Vo Van On;J. Guerrero-Sanchez;J. F. Rivas-Silva; Gregorio H. Cocoletzi & D. M. Hoat. Theoretical prediction of alkali oxide M2O (M = Na and K) monolayers and formation of their Janus structure, New Journal of Chemistry, Royal Society of Chemistry, 2022, ISSN: eISSN: 1369-9261, ISSN: 1144-0546.
    DOI: 10.1039/D2NJ03118C
  14. Vu, Tuan V; Duy Khanh Nguyen; Guerrero-Sanchez, J; Rivas-Silva, J. F; Cocoletzi, Gregorio H; Hoat, D. M. A new family of NaTMGe (TM=3d transition metals) half-Heusler compounds: the role of TM modification, RSC Advances, vol. 12(40), Pp. 26418-26427, Royal Society of Chemistry, 2022, ISSN: 2046-2069 eISSN.
    DOI: 10.1039/d2ra02983a
  15. Corona-García C.A; Martínez-Olguín A.C; & Cocoletzi, G. Transport properties of blue phosphorene nanoribbons in the presence of pollutant molecules, Micro and Nanostructures, vol. 167, Pp. , Elsevier, 2022, ISSN: ISSN: 2773-0123
    DOI: 10.1016/j.micrna.2022.207257
  16. Van On, V.; J.F. Rivas‐Silva; G. H. Cocoletz; Hoat, D. M.; Khanh Nguyen D.; Van Ngoc H. and Thang Tung N. First-principles calculations to investigate Structural, electronic, and optical properties of MgF2 monolayer in 1T-phase and 2H-phase using hybrid functional, Chemical Physics, v. 557, Elseiver, Pp. 1-8, 2022.
    DOI: 10.1016/j.chemphys.2022.111473
  17. García-Toral, D.; Mendoza-Báez, R.; Chigo-Anota, E.; Cocoletzi, G.H., Rivas-Silva, J.F. Vázquez-Báez, V. M. Flores-Riveros, A. Structural Stability and Electronic Properties of Boron Phosphide Nanotubes: A Density Functional Theory Perspective, Symmetry, v. 14(5), MDPI, Pp. 1-16, 2022.
    DOI: 10.3390/sym14050964
  18. Camacho-García, J.H.; Ruiz-Peralta, M.L.; Hernández-Cocoletzi G.; Moreno-Hernández, J.C. Zinc-Blende GeC Stabilized on GaN (001): An Ab Initio Study, ADVANCES IN CONDENSED MATTER PHYSICS, vol. 2022, Number 1506702, Jan 30 2022.
    DOI: 10.1155/2022/1506702
  19. Hoang Van Ngoc, Nguyen Thanh Tung, Duy Khanh Nguyen, Vo Van On, J.F. Rivas-Silva, Gregorio Cocoletzi, DM Hoat. First-principles calculations to investigate Structural, electronic, and optical properties of MgF2 monolayer in 1T-phase and 2H-phase using hybrid functional, REVISTA CHEMICAL PHYSICS, vol. 557, pag. 111473 Editor North-Holland, 2022/5/1.
    DOI: 10.1016/j.chemphys.2022.111473
  20. V Van On, J. F. Rivas-Silva, G. H. Cocoletzi. First principles prediction of the stable MgFCl Janus monolayer with tunable properties, PHYSICA E: LOW-DIMENSIONAL SYSTEMS AND NANOSTRUCTURES, Volume 137, March 2022, Elsevier.
    DOI: 10.1016/j.physe.2021.115023
  21. J. F. Rivas-Silva, G. H. Cocoletzi. Ferromagnetic half-metallicity of the cubic NaMgO3 perovskite: from bulk to (001) surfaces, PHYSICAL CHEMISTRY, 24, 2022, pp.2209-2218.
    DOI: 10.1039/D1CP05086A
  22. H. N. Fernandez-Escamilla, G. H. Cocoletzi. Self-energy corrected band-gap tuning induced by strain in the hexagonal boron phosphide monolayer, COMPUTATIONAL MATERIALS SCIENCE, Volume 203, 15 February 2022, 111144 Elsevier.
    DOI: 10.1016/j.commatsci.2021.111144
  23. Martínez Olguín, A. C.; Ponce Pérez, R.; Morales de la Garza, Leonardo; Moreno Armenta, María G.; Cocoletzi, Gregorio H. Modeling the cobalt deposit on the AlN (0001)-(2 × 2) surface: Density functional theory studies, JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 549(9):169005, January 2022.
    DOI: 10.1016/j.jmmm.2021.169005
  24. Van On, V.; Guerrero Sanchez, J.; J. F. Rivas Silva, G.H. Cocoletzi; Hoat, D. M. First-principles investigation of the (HfSe2)(4-n)-(HfSSe)(n) (n=0, 1, 2, 3, 4) lateral heterostructures, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 122, MAR 2022.
    DOI: 10.1002/qua.26857
  25. Moreno, J . C.; Ponce Perez, R.; G. H. Cocoletzi; Takeuchi, N. Antiferromagnetic coupling in the initial stages of the MnN epitaxial growth on the CrN (001) surface, APPLIED SURFACE SCIENCE, 573, Jan 30 2022.
    DOI: 10.1016/j.apsusc.2021.151451
  26. Comparan Padilla Víctor Eduardo; Romero de la Cruz María Teresa; Avila Alvarado Yuliana Elizabeth; García Díaz Reyes; Rodríguez García Carlos Eduardo; Hernádez Cocoletzi Gregorio. Studies of hydrogen sulfide and ammonia adsorption on P- and Si-doped graphene: density functional theory calculations, JOURNAL OF MOLECULAR MODELING 25, 4, 94, 1-12, APR 2019.
    DOI: 10.1007/s00894-019-3974-y
  27. Ponce-Pérez R.; Cocoletzi-Hernández Gregorio; Takeuchi Noboru. Zig-zag boron nitride nanotubes functionalization with acetylene molecules: a density functional theory study, ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY 25, 1, 63-74, JAN 2019.
    DOI: 10.1007/s10450-018-9985-7
  28. Ríos-Ramírez J. J.; Rivas-Silva J. F.; Flores-Riveros A.; De La Pena-Seaman O.; Hernández-Cocoletzi G. Comparing two high correlation models to test the mechanical stability of americium-II, JOURNAL OF PHYSICS-CONDENSED MATTER 31, 8, 085601, 1-14, FEB 27 2019, ISSN: 0953-8984 (print); 1361-648X (web). IOP Publishing in Bristol, UK. Imp. Fact: 2.333.
    DOI: 10.1088/1361-648X/aaf7ec
  29. J.E. Pérez-Rodríguez, M.A. Palomino-Ovando, and G.H. Cocoletzi, One-dimensional metamaterial photonic crystal with defects, a study of the surfaces modes, META´15 Conference Proceedings, The 6th International Conference on Metamaterials Photonic Crystal and Plasmonics, New York-USA, pp. 1429-1430 (2015).
    DOI:
  30. Yuliana Avila, Gregorio H. Cocoletzi, María Teresa Romero, First principles calculations of phenol adsorption on pristine and group III (B, Al, Ga) doped graphene layers, Journal of Molecular Modeling, 20 2112 (2014).
    DOI: 10.1007/s00894-014-2112-0
  31. E. Chigo Anota, A. Torres Soto, and Gregorio H. Cocoletzi, Studies of graphene-chitosan interactions and analysis of the bioadsorption of glucose and cholesterol, Appl. Nanosci, 4 2190-1066 (2014).
    DOI:
  32. E. Chigo Anota, Gregorio H. Cocoletzi, Influence of point defects on the structural and electronic properties of SiC nanotubes, Central European Journal of Chemistry, 12 (1) pages 53-59 (2014).
    DOI: 10.2478/s11532-013-0357-6
  33. H. Desirena, L.A. Díaz-Torres, R.A. Rodríguez, O. Meza, P. Salas, C. Angeles-Chávez, E.H. Tobar, J. C astañeda-Contreras, E. De la Rosa, Photoluminescence characterization of porous YAG: Yb3+; -Er3+; nanoparticles, Appl. Nanosci, 4 2190-1066 (2014).
    DOI: 10.1016/j.jlumin.2014.03.012
  34. Ernesto Chigo Anota, Gregorio H. Cocoletzi, GGA-based analysis of the metformin adsorption on BN nanotubes, Physica E, 56 134-140 (2014).
    DOI: 10.1016/j.physe.2013.08.033
  35. F. Sánchez-Ochoa, Gregorio H. Cocoletzi, Gabriel I. Canto, and Noboru Takeuchi, First-principles calculations of the indigo encapsulation and adsorption by MgO nanotubes, Journal of Applied Physics, 115 213507 (2014).
    DOI: 10.1063/1.4881455
  36. E. Chigo Anota, Gregorio H. Cocoletzi, J.F. Sánchez Ramírez, A. Bautista Hernández, Detection of paracetamol by armchair BN nanotubes: a molecular study, Structural Chemistry, 25 895-901 (2014).
    DOI: 10.1007/s11224-013-0357-3
  37. J. Guerrero-Sánchez, F. Sánchez-Ochoa, Gregorio H. Cocoletzi, J.F. Rivas-Silva, Noboru Takeuchi., Ab-initio studies of the Sc adsorption and the ScN thin film formation on the GaN (000-1)-(2 x 2) surface, Thin Solid Films, 548 317-322 (2013).
    DOI: 10.1016/j.tsf.2013.09.053
  38. E. Chigo Anota, A. Bautista Hernández, Miguel Castro, and Gregorio H. Cocoletzi., Density functional theory studies of the structural and electronic properties of germanium nanosheets, Journal of Computational and Theoretical Nanoscience, 10 No. 9 pp. 2264-2268 (2013).
    DOI: 10.1166/jctn.2013.3196
  39. E. Chigo-Anota, M. Castro, and Gregorio H. Cocoletzi, Theoretical investigation of the influence of point defects on the electronic properties of graphanol, Journal of Computational and Theoretical Nanoscience, 10 No. 3 pp. 624-628 (2013).
    DOI:
  40. 11. Ernesto Chigo Anota, Gregorio Hernández Cocoletzi, Electronic properties of functionalized (5,5) beryllium oxide nanotubes, Journal of Molecular Graphics and Modelling, 42 115-119 (2013).
    DOI: 10.1016/j.jmgm.2013.03.007
  41. E. Chigo Anota, Gregorio H. Cocoletzi, J.F. Sánchez Ramírez, Armchair BN nanotubes— levothyroxine interactions: a molecular study, Journal of Molecular Modelling, 19 Issue 11, pp. 4991-4996 (2013).
    DOI:
  42. E. Chigo Anota, A. Torres Soto, Gregorio H. Cocoletzi, Studies of graphene-chtosan interactions and analysis of the bioadsorption of glucose and cholesterol, Applied Sciences, (2013).
    DOI: 10.1007/s13204-013-0283-0
  43. Gregorio H. Cocoletzi, and Noboru Takeuchi, First principles calculations of the structural and electronic properties of zinc sulfide nanowire, Quantum Matter, 2 (5) 382-387 (2013).
    DOI: 10.1166/qm.2013.1068
  44. J. Guerrero-Sánchez, Gregorio H. Cocoletzi, J.F. Rivas-Silva, Noboru Takeuchi, Initial stages of the adsorption of Sc and ScN thin films on GaN(0 0 0 1): First principles calculations, Applied Surface Science, 268 16-21 (2013).
    DOI: 10.1016/j.apsusc.2012.11.094
  45. Francisco Sánchez-Ochoa, Jonathan Guerrero-Sánchez, Gabriel I. Canto, Gregorio H. Cocoletzi, and Noboru Takeuchi, Density functional theory studies of the adsorption of hydrogen sulfide on aluminum doped solicane, Journal of Molecular Modeling, 19 2925 (2013).
    DOI: 10.1007/s00894-013-1873-1
  46. Ernesto Chigo Anota, and Gregorio H. Cocoletzi, First-principles simulations of the chemical functionalization of (5,5) boron nitride nanotubes, Journal of Molecular Modeling, 19 2335 (2013).
    DOI: 10.1007/s00894-013-1782-3
  47. E. Chigo Anota, R. E. Ramírez Gutiérrez, A. Escobedo Morales , Gregorio H. Cocoletzi, Influence of point defects on the electronic properties of boron nitride nanosheets, Journal of Molecular Modeling, 18 2175-2184 (2012).
    DOI:
  48. José Mario Galicia Hernández, Gregorio Hernández Cocoletzi and Ernesto Chigo Anota, DFT studies of the phenol adsoption on boron nitride sheets, Journal of Molecular Modeling, 18 Issue 1, pp. 137-144 (2012).
    DOI:
  49. E. Chigo Anota, A. Bautista Hernández, M. Castro, Gregorio H. Cocoletzi, Investigating the Electronic Properties silicon nanosheets by first principles calculations, Journal of Molecular Modeling, 18 No. 5, 2147-52 (2012).
    DOI: 10.1007/s00894-011-1235-9
  50. M. González-Melchor, G. Hernández Cocoletzi, J. López-Lemus, A. Ortega-Rodríguez, P. Orea, Interfacial and coexistence properties of soft spheres with a short-range attractive Yukawa fluid: Molecular dynamics simulations, Journal of Chemical Physics, 136 (15): 154702 (2012).
    DOI:
  51. José M. Galicia Hernández, Ernesto Chigo Anota, María T. Romero de la Cruz, Minerva González Melchor & Gregorio Hernández Cocoletzi, First principles studies of the graphene-phenol interactions, Journal of Molecular Modeling, 18 No. 8 3857-3866 (2012).
    DOI:
  52. José M. Galicia Hernández, Ernesto Chigo Anota, María T. Romero de la Cruz, Minerva González-Melchor, and Gregorio Hernández Cocoletzi, First principles studies of the graphene-phenol interactions, Journal of Molecular Modeling, 18 3857 (2012).
    DOI: 10.1007/s00894-012-1382-7
  53. Ernesto Chigo Anota, Ramses E. Ramírez Gutiérrez, Alejandro Escobedo Morales, and Gregorio Hernández Cocoletzi, Influence of point defects on the electronic properties of boron nitride nanosheets, Journal of Molecular Modeling, 18 2175 (2012).
    DOI: 10.1007/s00894-011-1233-y
  54. Minerva González-Melchor, Gregorio Hernández-Cocoletzi, Jorge López-Lemus, Alejandro Ortega-Rodríguez, and Pedro Orea, Interfacial and coexistence properties of soft spheres with a short-range attractive Yukawa fluid: Molecular dynamics simulations, The Journal of Chemical Physics, 136 154702 (2012).
    DOI: 10.1063/1.3703507
  55. L. Palomino-Rojas, Reyes García-Díaz, Gregorio H. Cocoletzi, and Noboru Takeuchi, Ab-initio studies of the adsorption of a B ad-atom on GaN surfaces, Journal of Crystal Growth, 338 (1) 62-68 (2012).
    DOI: 10.1016/j.jcrysgro.2011.07.037
  56. José Mario Galicia Hernández, Gregorio Hernández Cocoletzi and Ernesto Chigo Anota, DFT studies of the phenol adsoption on boron nitride sheets, Journal of Molecular Modeling, 18 137 (2012).
    DOI: 10.1007/s00894-011-1046-z
  57. Cristina Nava Contreras, Heriberto Hernandez Cocoletzi, Ernesto Chigo Anota, Gregorio H. Cocoletzi., Theoretical study of the electronic properties of fluorographene, Journal of Molecular Modeling, 17 pag. 2093–2097 (2011) 0948-5023 (electronic).
    DOI:
  58. A. Gallegos, J.C. Azorín, R. Licona, F. Rivas Silva, G. Hernández-Cocoletzi, T. Rivera, N. Khaudikov, Thermo-transferred thermolunescence (TTTL) in potassium-yttrium double fluoride doped with terbium, Revista Mexicana de Física S, 57 (1) 65-68 (2011).
    DOI:
  59. A. Gallegos, J. Azorín, J.C. Azorín, R. Licona, F. Rivas, G. Hernández-Cocoletzi, T. Rivera, N. Khaidukov, Thermo-transferred thermoluminescence (TTTL) in potassium-yttrium double fluoride doped with terbium, Revista Mexicana de Física S, 57 (1) 65-68 (2011).
    DOI: