| Adsorption of melphalan anticancer drug on C24, B12N12, B12C6N6, B6C12N12 and B6C6N12 nanocages: a comparative DFT study CA Celaya, LF Hernández-Ayala, FB Zamudio, JA Vargas, M Reina Journal of Molecular Liquids 329, 115528, 2021 | 40 | 2021 |
| Tuning the band gap of M-doped titanate nanotubes (M= Fe, Co, Ni, and Cu): an experimental and theoretical study M Méndez-Galván, CA Celaya, OA Jaramillo-Quintero, J Muniz, G Díaz, ... Nanoscale Advances 3 (5), 1382-1391, 2021 | 40 | 2021 |
| Theoretical study of graphyne-γ doped with N atoms: the quest for novel catalytic materials CA Celaya, J Muniz, LE Sansores Fuel 235, 384-395, 2019 | 33 | 2019 |
| Exploring the potential of graphene oxide as a functional material to produce hydrocarbons via photocatalysis: Theory meets experiment CA Celaya, C Delesma, PJ Valades-Pelayo, OA Jaramillo-Quintero, ... Fuel 271, 117616, 2020 | 15 | 2020 |
| First principles study on the electronic structure properties of Keggin polyoxometalates on Carbon substrates for solid-state devices J Muniz, C Celaya, A Mejia-Ozuna, AK Cuentas-Gallegos, ... Theoretical Chemistry Accounts 136, 1-17, 2017 | 14 | 2017 |
| Understanding CO2 conversion into hydrocarbons via a photoreductive process supported on the Cu2O (1 0 0),(1 1 0) and (1 1 1) surface facets: A first principles study CA Celaya, C Delesma, S Torres-Arellano, PJ Sebastian, J Muniz Fuel 306, 121643, 2021 | 13 | 2021 |
| New nanostructures of carbon: Quasi-fullerenes Cn-q (n= 20, 42, 48, 60) CA Celaya, J Muñiz, LE Sansores Computational and Theoretical Chemistry 1117, 20-29, 2017 | 13 | 2017 |
| Understanding of vibrational and thermal behavior of bio-based doped alginate@ nickel cross-linked beads: A combined experimental and theoretical study Y Abdellaoui, CA Celaya, M Elhoudi, R Boualou, H Agalit, M Reina, ... Journal of Molecular Structure 1249, 131524, 2022 | 12 | 2022 |
| Density functional theory study of the selective oxidation of 5-Hydroxymethylfurfural (HMF) to 5-Hydroxymethyl-2-furancarboxylic acid (HMFCA) on the Silver oxide surface (001) CA Celaya, R Oukhrib, MA El Had, Y Abdellaoui, H Abou Oualid, H Bourzi, ... Molecular Catalysis 519, 112117, 2022 | 9 | 2022 |
| Structures, stabilities and aromatic properties of endohedrally transition metal doped boron clusters M@ B 22, M= Sc and Ti: a theoretical study CA Celaya, F Buendía, A Miralrio, LO Paz-Borbón, M Beltran, MT Nguyen, ... Physical Chemistry Chemical Physics 22 (15), 8077-8087, 2020 | 9 | 2020 |
| C36 and C35E (E=N and B) Fullerenes as Potential Nanovehicles for Neuroprotective Drugs: A Comparative DFT Study M Reina, CA Celaya, J Muñiz ChemistrySelect 6 (19), 4844-4858, 2021 | 8 | 2021 |
| Calculation of magnetic response properties of tetrazines M Orozco-Ic, CA Celaya, D Sundholm RSC advances 10 (31), 18124-18130, 2020 | 8 | 2020 |
| Tailoring nanostructured materials based on γ-graphyne monolayers modified with Au heteroatoms for application in energy storage devices: A first principle study CA Celaya, AG El Hachimi, LE Sansores, J Muñiz Applied Surface Science 598, 153771, 2022 | 6 | 2022 |
| Exploring the CO2 conversion into hydrocarbons via a photocatalytic process onto M-doped titanate nanotubes (M= Ni and Cu) CA Celaya, M Méndez-Galván, O Castro-Ocampo, LM Torres-Martínez, ... Fuel 324, 124440, 2022 | 6 | 2022 |
| Are Small Quasi‐Fullerenes Capable of Encapsulating Trimetallic Nitrides A3‐xBxN (A, B =Sc, Y, La, x=0‐3)? A DFT Study CA Celaya, M Reina, J Muniz, LE Sansores ChemistrySelect 3 (24), 6791-6801, 2018 | 6 | 2018 |
| 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 … P Vetri, F Paularokiadoss, CA Celaya, LM Novena, JM Thomas, ... Computational and Theoretical Chemistry 1226, 114214, 2023 | 5 | 2023 |
| Comparison of green bio-based cerium/alginate vs. copper/alginate beads: a study of vibrational and thermal properties using experimental and theoretical methods M Elhoudi, R Oukhrib, C A. Celaya, D G. Araiza, Y Abdellaoui, I Barra, ... Journal of Molecular Modeling 28 (2), 37, 2022 | 5 | 2022 |
| Unveiling the electronic structure nature of twisted hybrid perovskites for solar cell applications: A combined experimental and theoretical study MA Millán-Franco, JE Pascoe-Sussoni, C Delesma, CA Celaya, ... Solar Energy 227, 151-161, 2021 | 5 | 2021 |
| Theoretical study of Au20/WS2 composite material as a potential candidate for the capture of XO (X= C, N, S) gases CA Celaya, M Boujnah, M Reina, J Muñiz, LE Sansores Computational Condensed Matter 28, e00580, 2021 | 5 | 2021 |
| Structure, stability, and electronic structure properties of quasi-fullerenes Cn-q (n= 42, 48 and 60) doped with transition metal atoms (M= Sc, Ti, V and Cr): A Density … CA Celaya, J Muñiz, LE Sansores Computational and Theoretical Chemistry 1152, 7-19, 2019 | 5 | 2019 |
Miguel ReinaFacultad de Química, UNAMVerified email at quimica.unam.mx
