| 1 | Hydrogen storage in second-row transition metal-decorated phosphorene nanoflakes: A DFT investigation | 1ᵉʳ autor: Vera de la Garza C.G., Fomine W.E.V.N.S. | 2026 | COMPUTATIONAL AND THEORETICAL CHEMISTRY | WoS-id: 001659285900001
Scopus-id: 2-s2.0-105027120761
| 3 | 3 |
| 2 | Machine-learning-accelerated band gap prediction from chemical composition with near-experimental accuracy | 1ᵉʳ autor: Garza, CGVD, Fomine, S | 2026 | Next Materials | WoS-id: 001696205800002
Scopus-id: 2-s2.0-105034126344
| 3 | 3 |
| 3 | Machine learning prediction of multi-step hydrogenation energetics in transition metal-doped phosphorene | 1ᵉʳ autor: de la Garza, CGV, Narvaez, WEV, Fomine, S | 2026 | COMPUTATIONAL AND THEORETICAL CHEMISTRY | WoS-id: 001717176100001
Scopus-id: 2-s2.0-105032452269
| 1 | 1 |
| 4 | Hydrogen Adsorption on Transition-Metal-Decorated Graphene: Thermodynamic and AIMD Insights from DFT and Post-Hartree?Fock Methods | 2ᵒ autor: Vera de la Garza C.G., Vallejo Narváez W.E., Fomine S. | 2026 | JOURNAL OF PHYSICAL CHEMISTRY A | WoS-id: 001805638300001
Scopus-id: 2-s2.0-105044292923
| 2 | 2 |
| 5 | AutoAIM Studio: A desktop application for automated machine learning in materials science | 1ᵉʳ autor: Vera de la Garza C.G., Fomine S. | 2026 | SoftwareX | WoS-id: 001853359100001
Scopus-id: 2-s2.0-105047669400
| 0 | 0 |
| 6 | Hydrogen storage capacities of first-row transition-metal modified phosphorene: A computational study | 1ᵉʳ autor: la Garza C.G.V.-D., Sandoval D.O., Narváez W.E.V., Fomine S. | 2025 | COMPUTATIONAL AND THEORETICAL CHEMISTRY | WoS-id: 001459257700001
Scopus-id: 2-s2.0-105001307442
| 3 | 5 |
| 7 | Viability of transition metal decorated phosphorene nanoflakes as catalysts for carbon dioxide reduction: A theoretical study | 1ᵉʳ autor: la Garza C.G.V.-D., Sandoval D.O., Fomine S. | 2025 | COMPUTATIONAL AND THEORETICAL CHEMISTRY | WoS-id: 001528074400001
Scopus-id: 2-s2.0-105009464278
| 1 | 1 |
| 8 | Haeckelite mediated reduction of CO2 by molecular hydrogen. A DFT study | 2ᵒ autor: de la Garza C.G.V., Narváez W.E.V., Fomine S. | 2024 | COMPUTATIONAL AND THEORETICAL CHEMISTRY | WoS-id: 001179218100001
Scopus-id: 2-s2.0-85184004656
| 0 | 0 |
| 9 | Electronic structure of curcuminoids with potential medicinal applications: a theoretical insight | 1ᵉʳ autor: Vera-de la Garza C.G., Martinez R.J., Belmont-Bernal F. | 2023 | STRUCTURAL CHEMISTRY | WoS-id: 000868963600002
Scopus-id: 2-s2.0-85140036957
| 2 | 3 |
| 10 | The CO2 Reduction Reaction Mechanism on Silicene Nanoflakes. A Theoretical Perspective | 2ᵒ autor: de la Garza C.G.V., Vallejo Narváez W.E., Rodríguez L.D.S., Fomine, Serguei | 2023 | Chemistryselect | WoS-id: 000971609000031
Scopus-id: 2-s2.0-85148496232
| 0 | 6 |
| 11 | Catalytic activity of silicene biflakes for CO2 reduction: a theoretical approach | 2ᵒ autor: Vera de la Garza, Cesar Gabriel, Vallejo Narvaez, Wilmer E. E., Fomine, Serguei | 2023 | PHYSICAL CHEMISTRY CHEMICAL PHYSICS | WoS-id: 000994198900001
Scopus-id: 2-s2.0-85160435042
| 3 | 4 |
| 12 | Enhancing CO2 reduction through the catalytic effect of a novel silicon haeckelite-inspired 2D material | 2ᵒ autor: de la Garza, Cesar Gabriel Vera, Narvaez, Wilmer Esteban Vallejo, Fomine, Serguei | 2023 | PHYSICAL CHEMISTRY CHEMICAL PHYSICS | WoS-id: 001074863400001
Scopus-id: 2-s2.0-85172908533
| 2 | 2 |
| 13 | Complexes of Li, Na, and Mg with 2D allotropies of second and third period: a theoretical study | 2ᵒ autor: Vera de la Garza, Cesar Gabriel, Vallejo Narvaez, Wilmer Esteban, Solis Rodriguez, Luis Daniel, FOMINE, SERGUEI | 2022 | JOURNAL OF MOLECULAR MODELING | WoS-id: 000736721000002
Scopus-id: 2-s2.0-85122057043
| 0 | 0 |
| 14 | Lithium complexes of doped phosphorene nanoflakes with aluminum, silicon and sulfur | 1ᵉʳ autor: Vera de la Garza C.G., Solís Rodríguez L.D., Fomine, Serguei, Vallejo Narváez W.E. | 2022 | COMPUTATIONAL AND THEORETICAL CHEMISTRY | WoS-id: 000791286900008
Scopus-id: 2-s2.0-85123119872
| 5 | 6 |
| 15 | Trifluoromethyl-stabilized 2D nitrogen clusters: a theoretical study | 2ᵒ autor: de la Garza, Cesar Gabriel Vera, Narvaez, Wilmer Esteban Vallejo, Rodriguez, Luis Daniel Solis, FOMINA, LIOUDMILA, et al. | 2022 | JOURNAL OF MOLECULAR MODELING | WoS-id: 000824886300001
Scopus-id: 2-s2.0-85133754469
| 0 | 0 |
| 16 | Novel 2D allotropic forms and nanoflakes of silicon, phosphorus, and germanium: a computational study | 1ᵉʳ autor: de la Garza C.G.V., Narváez W.E.V., Rodríguez L.D.S., Fomine, Serguei | 2021 | JOURNAL OF MOLECULAR MODELING | WoS-id: 000732733000002
Scopus-id: 2-s2.0-85105004753
| 5 | 6 |
| 17 | In silico modeling: electronic properties of phosphorene monoflakes and biflakes substituted with Al, Si, and S heteroatoms | 1ᵉʳ autor: de la Garza C.G.V., Rodriguez L.D.S., Fomine, Serguei, Vallejo Narvaez, Wilmer E. | 2021 | JOURNAL OF MOLECULAR MODELING | WoS-id: 000757258700002
Scopus-id: 2-s2.0-85106299371
| 3 | 4 |
| 18 | Electronic structure of hybrid pentaheptite carbon nanoflakes containing boron-nitrogen motifs | 1ᵉʳ autor: de la Garza C.G.V., Narváez W.E.V., Rodríguez L.D.S., Fomine, Serguei | 2020 | JOURNAL OF MOLECULAR MODELING | WoS-id: 000519898200005
Scopus-id: 2-s2.0-85081247512
| 2 | 1 |
| 19 | The electronic structure of van der Waals heterostructures formed by the nanoflakes of black phosphorene with those of graphene and haeckelites: their complexes with Li | Coautor: de la Garza, Cesar Gabriel Vera, Narvaez, Wilmer Esteban Vallejo, Rodriguez, Luis Daniel Solis, FOMINA, LIOUDMILA, et al. | 2020 | JOURNAL OF MOLECULAR MODELING | WoS-id: 000546695300001
Scopus-id: 2-s2.0-85087838145
| 4 | 4 |
| 20 | Modeling of silicon- and aluminum-doped phosphorene nanoflakes | 2ᵒ autor: de la Garza C.G.V., Olmedo E.M., Fomine S. | 2019 | JOURNAL OF MOLECULAR MODELING | WoS-id: 000483795500001
Scopus-id: 2-s2.0-85071669132
| 4 | 4 |
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