| 1 | Exploring PtAg onto silanized biogenic silica as an electrocatalyst for H2 evolution: A combined experimental and theoretical investigation | Coautor: Celaya, CA, Bogireddy, NKR, El Hachimi, AG, Muñiz, J, et al. | 2025 | JOURNAL OF COLLOID AND INTERFACE SCIENCE | WoS-id: 001297128200001
Scopus-id: 2-s2.0-85201314878
| 1 | 2 |
| 2 | Green synthesis of glycolic acid through the electrocatalytic reduction of oxalic acid over black TiO2: An experimental and theoretical study | Coautor: Celaya, CA, Olvera-Vargas, H, Jaramillo-Quintero, OA, León, LDA, et al. | 2025 | JOURNAL OF ENERGY CHEMISTRY | WoS-id: 001327506800001
Scopus-id: 2-s2.0-85204883743
| 1 | 2 |
| 3 | Exploring contaminants and analyte adsorption on functionalized porous silicon: Insights from a combined theoretical and experimental approach | Coautor: Celaya, CA, Díaz-Rodríguez, TG, Antunez, EE, Coronel, AG, et al. | 2025 | Surfaces And Interfaces | WoS-id: 001373091300001
Scopus-id: 2-s2.0-85210289195
| 0 | 0 |
| 4 | Experimental and theoretical approaches to unveil the interaction mechanisms of carbon dots with 4-nitrophenol | Coautor: Celaya C.A., Cardoso A.O., Bogireddy N.K.R., Muñiz J., et al. | 2025 | JOURNAL OF HAZARDOUS MATERIALS | WoS-id: 001391000800001
Scopus-id: 2-s2.0-85212035261
| 4 | 5 |
| 5 | Tailoring aqueous electrolytes based on M = Li, Na and K for the a-MnO2 electrode and its applications for energy storage devices: A DFT approach | 2ᵒ autor: Celaya C.A., Delesma C., Jiménez-Juárez J.A., Pacheco-Catalán D.E., et al. | 2025 | APPLIED SURFACE SCIENCE | WoS-id: 001397618900001
Scopus-id: 2-s2.0-85213260477
| 2 | 1 |
| 6 | Formation of polysulfides as a smart strategy to selectively detect H2S in a Bi(iii)-based MOF material | Coautor: Celaya, CA, Lopez-Cervantes, VB, Obeso, JL, Flores, JG, et al. | 2025 | CHEMICAL SCIENCE | WoS-id: 001432858900001
Scopus-id: 2-s2.0-105001553319
| 3 | 2 |
| 7 | (Hf)PCN-224(Co) as an efficient ppm-level sensor for toxic SO2 | Coautor: Celaya C.A., Carrasco S., Martínez M.L., Amador-Sánchez Y.A., et al. | 2025 | Materials Today Advances | WoS-id: 001487103100001
Scopus-id: 2-s2.0-105003926896
| 3 | 3 |
| 8 | Adsorption of procarbazine anticancer drug over C24 and B12N12 nanocages: A comparative DFT study | 1ᵉʳ autor: Celaya C.A., Martínez del Sobral Sinitsyna C., Hernández-Ayala L.F., Solórzano M., et al. | 2025 | JOURNAL OF MOLECULAR GRAPHICS & MODELLING | WoS-id: 001500510700001
Scopus-id: 2-s2.0-105005962275
| 0 | 0 |
| 9 | Exploring electron transport at the interface of MnO2/carbon nanostructures for energy storage applications: A quantum chemistry approach | 2ᵒ autor: Celaya C.A., Delesma C., Cuentas-Gallegos A.K., Sansores L.E., et al. | 2025 | APPLIED SURFACE SCIENCE | WoS-id: 001510620200002
Scopus-id: 2-s2.0-105007740331
| 0 | 1 |
| 10 | Carbon monoxide sensing materials design using catalytic oxidation on MoS2 decorated with (ZnO)12 bubbles | 1ᵉʳ autor: Celaya, CA, Cuentas-Gallegos, AK, Cuevas, LES, Miralrio, A, et al. | 2025 | Surfaces And Interfaces | WoS-id: 001527987800002
Scopus-id: 2-s2.0-105009587739
| 0 | 0 |
| 11 | Exploring the hydrogen interaction on Zn12O12 nanocages: A first-principles study | Coautor: Celaya C.A., Paularokiadoss F., Jeyakumar T.C., Solórzano M., et al. | 2025 | COMPUTATIONAL AND THEORETICAL CHEMISTRY | WoS-id: 001592355000002
Scopus-id: 2-s2.0-105017035249
| 0 | 0 |
| 12 | Understanding pseudocapacitance and the SO32- reduction mechanism on Fe3O4 electrode surface: A combined theoretical and experimental study | 2ᵒ autor: Celaya C.A., Montañez-Molina M., Castro-Ocampo O., Frausto D., et al. | 2025 | ELECTROCHIMICA ACTA | WoS-id: 001599162200001
Scopus-id: 2-s2.0-105019675993
| 0 | 0 |
| 13 | Synergistic effects of Bi-metal oxide?graphene oxide nanocomposites in photodegradation applications | Coautor: Celaya C.A., Kishore G., Pritha P., Xavier S., et al. | 2025 | Next Nanotechnology | Scopus-id: 2-s2.0-105009340230
| 0 | 1 |
| 14 | Exploring the potential of porphyrin-based materials for organic solar cells supported on carbon: A quantum chemistry approach | Coautor: Celaya C.A., Guillén-López A., Rojas Cabrera O.G., de la Cruz Arreola S., et al. | 2024 | JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY | WoS-id: 001138709400001
Scopus-id: 2-s2.0-85181732634
| 5 | 5 |
| 15 | Unveiling the structural behavior of bimetallic AuCu/TiO2 catalysts in the CO oxidation: A combined in-situ spectroscopic and theoretical study | 2ᵒ autor: Celaya C.A., Araiza D.G., Solís-Casados D.A., Muñiz J., et al. | 2024 | CHEMICAL ENGINEERING JOURNAL | WoS-id: 001252827300001
Scopus-id: 2-s2.0-85195558703
| 12 | 10 |
| 16 | Exploring enhanced CFC gas adsorption on Pt decorated graphene-modified sheets: A density functional theory investigation | 2ᵒ autor: Celaya C.A., Paularokiadoss F., Olvera-Mancilla J., Christopher Jeyakumar T., et al. | 2024 | DIAMOND AND RELATED MATERIALS | WoS-id: 001259538600001
Scopus-id: 2-s2.0-85196418936
| 1 | 1 |
| 17 | Al(III)-based MOF for tetracycline removal from water: Adsorption performance and mechanism | Coautor: Celaya C.A., Obeso J.L., Flores C.V., Boujnah M., et al. | 2024 | JOURNAL OF SOLID STATE CHEMISTRY | WoS-id: 001280063200001
Scopus-id: 2-s2.0-85199270983
| 11 | 13 |
| 18 | First principles study on the potential of functionalized porous silicon to capture adverse agents to human health: The role played by the interface interactions | 2ᵒ autor: Celaya, Christian A., Diaz-Rodriguez, T. G., Muniz, Jesus | 2023 | BIOPHYSICAL CHEMISTRY | WoS-id: 000884836500002
Scopus-id: 2-s2.0-85140980352
| 3 | 3 |
| 19 | Efficient Removal of Lead(II), Cadmium(II) and Zinc(II) from Aqueous Solutions by Bis[2-(1H-benzimidazol-2-il)phenyl]disulfide, a Solid Chelating Agent | Coautor: Celaya, Christian A., Alberto Barron-Zambrano, Jesus, Ordaz-Rivera, Josue, Carrera-Figueiras, Cristian, et al. | 2023 | Chemistryselect | WoS-id: 000980170900001
Scopus-id: 2-s2.0-85159817923
| 0 | 0 |
| 20 | Understanding the role of porosity in carbon monolayers for their use as anode material for Li-ion batteries: A first principle study | 1ᵉʳ autor: Celaya C.A., Cuentas-Gallegos A.K., Muñiz J. | 2023 | APPLIED SURFACE SCIENCE | WoS-id: 001021216300001
Scopus-id: 2-s2.0-85161291845
| 10 | 11 |
| 21 | A DFT study on structural and bonding analysis of transition-metal carbonyls [M(CO)4] with terminal silicon chalcogenides complexes [M(CO)3SiX] (M = Ni, Pd, and Pt; X = O, S, Se, and Te) | Coautor: Celaya, Christian A., Vetri, Palani, Paularokiadoss, Francisxavier, Mary Novena L., et al. | 2023 | COMPUTATIONAL AND THEORETICAL CHEMISTRY | WoS-id: 001033526100001
Scopus-id: 2-s2.0-85163555330
| 14 | 13 |
| 22 | Understanding Li interaction in TiO2/graphene composites for high-performance Li-ion battery anodes: A first principles study | Coautor: Celaya, Christian A., El Hachimi A.G., Jimenez-Juarez, Jesus A., Sundholm, Dage, et al. | 2023 | PHYSICA B-CONDENSED MATTER | WoS-id: 001055457300001
Scopus-id: 2-s2.0-85152922588
| 1 | 2 |
| 23 | Understanding the electronic structure of the alkaloid in scorpion venom through drug adsorption and molecular docking studies on COVID-19 proteins | Coautor: Celaya, Christian A., Ilavarasi, Anbumani Velmurugan, Paularokiadoss, Francisxavier, Novena, L. Mary, et al. | 2023 | Chemical Physics Impact | WoS-id: 001067911500001
Scopus-id: 2-s2.0-85168852828
| 3 | 5 |
| 24 | Exploring the CO2 photocatalytic evolution onto the CuO (1 1 0) surface: A combined theoretical and experimental study | Coautor: Celaya C.A., Castro-Ocampo O., Ochoa-Jaimes J.C., González-Torres J., et al. | 2023 | Heliyon | WoS-id: 001094647600001
Scopus-id: 2-s2.0-85171693308
| 1 | 1 |
| 25 | Synthesis and Characterization of a Photocatalytic Material Based on Raspberry-like SiO2@TiO2 Nanoparticles Supported on Graphene Oxide | Coautor: Celaya C.A., Rios C., Bazán-Díaz L., Salcedo R., et al. | 2023 | Molecules | WoS-id: 001103322800001
Scopus-id: 2-s2.0-85176599690
| 2 | 3 |
| 26 | Understanding of vibrational and thermal behavior of bio-based doped alginate@nickel cross-linked beads: A combined experimental and theoretical study | 2ᵒ autor: Celaya, Christian A., Abdellaoui, Youness, Elhoudi, Mohammed, Boualou, Reda, et al. | 2022 | JOURNAL OF MOLECULAR STRUCTURE | WoS-id: 000709545700004
Scopus-id: 2-s2.0-85115789625
| 17 | 18 |
| 27 | Understanding hydroxyl radicals addition to CO2 on a-Fe2O3(1 1 0) surface photocatalyst for organic compounds production | 2ᵒ autor: Celaya C.A., Castro-Ocampo O., González-Reyes L., Hernández-Pérez I., et al. | 2022 | Fuel | WoS-id: 000741390500008
Scopus-id: 2-s2.0-85119478701
| 6 | 5 |
| 28 | Comparison of green bio-based cerium/alginate vs. copper/alginate beads: a study of vibrational and thermal properties using experimental and theoretical methods | Coautor: A. Celaya C., Elhoudi M., Oukhrib R., G. Araiza D., et al. | 2022 | JOURNAL OF MOLECULAR MODELING | WoS-id: 000742914300001
Scopus-id: 2-s2.0-85123010215
| 11 | 12 |
| 29 | Density functional theory study of the selective oxidation of 5-Hydroxy- methylfurfural (HMF) to 5-Hydroxymethyl-2-furancarboxylic acid (HMFCA) on the Silver oxide surface (001) | 1ᵉʳ autor: Celaya, Christian A., Oukhrib, Rachid, El Had, Mustapha Ait, Abdellaoui, Youness, et al. | 2022 | Molecular Catalysis | WoS-id: 000779918200003
Scopus-id: 2-s2.0-85123725263
| 15 | 15 |
| 30 | Exploring the CO2 conversion into hydrocarbons via a photocatalytic process onto M-doped titanate nanotubes (M = Ni and Cu) | 1ᵉʳ autor: Celaya, Christian A., Mendez-Galvan, Melissa, Castro-Ocampo, O., Torres-Martinez, Leticia M., et al. | 2022 | Fuel | WoS-id: 000807376900003
Scopus-id: 2-s2.0-85130394668
| 9 | 10 |
| 31 | Tailoring nanostructured materials based on ?-graphyne monolayers modified with Au heteroatoms for application in energy storage devices: A first principle study | 1ᵉʳ autor: Celaya C.A., El Hachimi A.G., Sansores L.E., Muñiz J. | 2022 | APPLIED SURFACE SCIENCE | WoS-id: 000818588800007
Scopus-id: 2-s2.0-85131402930
| 15 | 15 |
| 32 | Cobalt-Ceria Catalysts for the Methanol Decomposition: Insights in the Long-Term Stability and Methanol Interaction | 2ᵒ autor: Celaya, Christian A., Araiza, Daniel G., Gomez-Cortes, Antonio, Tehuacanero-Cuapa, Samuel, et al. | 2022 | TOPICS IN CATALYSIS | WoS-id: 000818610500001
Scopus-id: 2-s2.0-85133156460
| 6 | 6 |
| 33 | The Role of Cobalt Clusters (Co-n, n = 1-5) Supported on Defective gamma-Graphyne for Efficient Hydrogen Adsorption: A First Principles Study | 1ᵉʳ autor: Celaya, Christian A., Muñiz J., Salcedo, Roberto, Sansores, Luis Enrique | 2022 | Advanced Theory and Simulations | WoS-id: 000851849200001
Scopus-id: 2-s2.0-85137502421
| 11 | 11 |
| 34 | Exploring the Fe doped borazine system as a promising CFC adsorbent: A DFT study | Coautor: Celaya, Christian A., Paularokiadoss, Francisxavier, Adaikalaraj, Chinnappan, Marianathan, Mariyan Sebastian, et al. | 2022 | COMPUTATIONAL AND THEORETICAL CHEMISTRY | WoS-id: 000868266300003
Scopus-id: 2-s2.0-85139345257
| 7 | 7 |
| 35 | Tuning the band gap of M-doped titanate nanotubes (M = Fe, Co, Ni, and Cu): an experimental and theoretical study | 2ᵒ autor: Celaya, Christian A., Mendez-Galvan, Melissa, Andres Jaramillo-Quintero, Oscar, Muniz, Jesus, et al. | 2021 | Nanoscale Advances | WoS-id: 000629748000013
Scopus-id: 2-s2.0-85102248735
| 48 | 49 |
| 36 | Adsorption of melphalan anticancer drug on C-24, B12N12, B12C6N6, B6C12N12 and B6C6N12 nanocages: A comparative DFT study | 1ᵉʳ autor: Celaya, Christian A., Hernández-Ayala L.F., Buendia Zamudio, Fernando, Vargas, Jorge A., et al. | 2021 | JOURNAL OF MOLECULAR LIQUIDS | WoS-id: 000636646200039
Scopus-id: 2-s2.0-85100630879
| 62 | 64 |
| 37 | C-36 and C35E (E=N and B) Fullerenes as Potential Nanovehicles for Neuroprotective Drugs: A Comparative DFT Study | 2ᵒ autor: Celaya, Christian A., Reina, Miguel, Muniz, Jesus | 2021 | Chemistryselect | WoS-id: 000656866400022
Scopus-id: 2-s2.0-85107521635
| 11 | 11 |
| 38 | Theoretical study of Au-20/WS2 composite material as a potential candidate for the capture of XO (X=C, N, S) gases | 1ᵉʳ autor: Celaya, Christian A., Boujnah, Mourad, Reina, Miguel, Muniz, Jesus, et al. | 2021 | Computational Condensed Matter | WoS-id: 000691508600007
Scopus-id: 2-s2.0-85111277318
| 4 | 5 |
| 39 | Unveiling the electronic structure nature of twisted hybrid perovskites for solar cell applications: A combined experimental and theoretical study | Coautor: Celaya, Christian A., Alejandro Millan-Franco, Mario, Pascoe-Sussoni, Jojhar E., Delesma, Cornelio, et al. | 2021 | SOLAR ENERGY | WoS-id: 000701805200007
Scopus-id: 2-s2.0-85114681373
| 4 | 4 |
| 40 | Understanding CO2 conversion into hydrocarbons via a photoreductive process supported on the Cu2O(100), (110) and (111) surface facets: A first principles study | 1ᵉʳ autor: Celaya, Christian A., Delesma, Cornelio, Torres-Arellano, S., Sebastian, P. J., et al. | 2021 | Fuel | WoS-id: 000709530800004
Scopus-id: 2-s2.0-85113317796
| 21 | 25 |
| 41 | Molecular knot with nine crossings: Structure and electronic properties from density functional theory computation | 1ᵉʳ autor: Celaya, Christian A., Salcedo, Roberto, Sansores L.E. | 2020 | JOURNAL OF MOLECULAR GRAPHICS & MODELLING | WoS-id: 000503098000014
Scopus-id: 2-s2.0-85073934738
| 2 | 2 |
| 42 | Exploring the potential of graphene oxide as a functional material to produce hydrocarbons via photocatalysis: Theory meets experiment | 1ᵉʳ autor: Celaya, Christian A., Delesma, Cornelio, Valades-Pelayo, P. J., Jaramillo-Quintero O.A., et al. | 2020 | Fuel | WoS-id: 000522876500043
Scopus-id: 2-s2.0-85082001146
| 18 | 19 |
| 43 | Structures, stabilities and aromatic properties of endohedrally transition metal doped boron clusters M@B-22, M = Sc and Ti: a theoretical study | 1ᵉʳ autor: Celaya, Christian A., Buendia, Fernando, Miralrio, Alan, Paz-Borbon, Lauro Oliver, et al. | 2020 | PHYSICAL CHEMISTRY CHEMICAL PHYSICS | WoS-id: 000529178800037
Scopus-id: 2-s2.0-85083546248
| 10 | 11 |
| 44 | A method for designing a novel class of gold-containing molecules | 1ᵉʳ autor: Celaya, Christian A., Orozco-Ic, Mesias, Dimitrova, Maria, Wirz, Lukas N., et al. | 2020 | CHEMICAL COMMUNICATIONS | WoS-id: 000536772700020
Scopus-id: 2-s2.0-85084943828
| 5 | 5 |
| 45 | Calculation of magnetic response properties of tetrazines | 2ᵒ autor: Celaya, Christian A., Orozco-Ic, Mesias, Sundholm, Dage | 2020 | RSC ADVANCES | WoS-id: 000537264400022
Scopus-id: 2-s2.0-85085619422
| 7 | 11 |
| 46 | Theoretical study of graphyne-gamma doped with N atoms: The quest for novel catalytic materials | 1ᵉʳ autor: Celaya, Christian A., Muñiz J., Sansores L.E. | 2019 | Fuel | WoS-id: 000447791900038
Scopus-id: 2-s2.0-85050827482
| 35 | 34 |
| 47 | Structure, stability, and electronic structure properties of quasi-fullerenes C n-q (n?=?42, 48 and 60) doped with transition metal atoms (M?=?Sc, Ti, V and Cr): A Density Functional Theory study | 1ᵉʳ autor: Celaya, Christian A., Muñiz J., Sansores L.E. | 2019 | COMPUTATIONAL AND THEORETICAL CHEMISTRY | WoS-id: 000465052500002
Scopus-id: 2-s2.0-85061696805
| 8 | 5 |
| 48 | Cn and Cn-1B Fullerenes as Potential Nanovehicles for Piribedil Neuroprotective Drug (n=20, 36 and 60) | 2ᵒ autor: Celaya, Christian A., Reina, Miguel, Muñiz J. | 2019 | Chemistryselect | WoS-id: 000514100300025
Scopus-id: 2-s2.0-85076929875
| 3 | 3 |
| 49 | Are Small Quasi-Fullerenes Capable of Encapsulating Trimetallic Nitrides A3-xBxN (A, B =Sc, Y, La, x=0-3)? A DFT Study | 1ᵉʳ autor: Celaya, Christian A., Reina, Miguel, Muniz, Jesus, Sansores, Luis Enrique | 2018 | Chemistryselect | WoS-id: 000436798700012
Scopus-id: 2-s2.0-85049251680
| 6 | 6 |
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