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TÍTULO |
AÑO |
ENLACE |
| Termodynamic and ab initio design of High Entropy Alloys (HEA’s) based in (Fe50Mn30Co10Cr10)-xBX (x = 0, 5, 7, 10 and 15 at-%) |
2023 |
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| Into the Role of Unsaturated Trinuclear Metal Carbonyls in the Formation of [M3(2,3‐bpp)(CO)10] with M=Ru, Os: A DFT Stability Analysis and Electronic Structure. Journal of Cluster Science |
2023 |
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| Structural and photoelectrochemical dynamics of in-situ hydrogenated anatase TiO2 thin films grown by DC reactive magnetron sputtering. Applied Surface Science. |
2022 |
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| Sandwich-like GaN/MoSe2/GaN heterostructure nanosheet: A First-principle study of the structure, electronic, optical, and thermodynamical properties. Surfaces and Interfases |
2022 |
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| A mechanistic DFT study of Z-selective ring-opening metathesis polymerization by MAP catalysis. Molecular catalysis |
2022 |
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| Single Spin state drives V-carbene to catalyze olefin metathesis: A computational analysis. Organometallic. |
2022 |
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| Theoretical investigation of electronic and optical properties of the 2D-MoSe2/GaN heterostructure nanosheet. Physica E: Low-dimensional Systems and Nanostructure. |
2021 |
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| Comparison of the electronic, optical and photocatalytic properties of MoSe2, InN, and MoSe2/InN heterostructure nanosheet-A first-principle study.. Materials Science in Semiconductor Processing |
2021 |
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| The Effect of Auxiliary Nitrogenated Linkers on the Design of New Cadmium-Based Coordination Polymers as Sensors for the Detection of Explosive Materials. Chemistry-A European Journal. |
2021 |
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| Boron addition in a non-equiatomic Fe50Mn30Co10Cr10 alloy manufactured by laser cladding: Microstructure and wear abrasive resistance. Applied Surface Science. |
2020 |
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| Insights into the role of D-A-π-A type Pro-Aromatic Organic Dyes with Thieno[3,4-b]pyrazine as A acceptor group into Dye-Sensitized Solar-Cells (DSSC). A TD-DFT/ periodic DFT Study. International Journal of Quantum Chemistry |
2020 |
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| Further Understanding into the Ru-Centered [2+2] Cycloreversion/ Cycloaddition Involved into the Interconversion of Ruthenacyclobutane Using the Grubbs Catalysts From a Reaction Force Analysis. Journal of Molecular Modeling |
2019 |
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| Electronic structure and optical properties calculation of Zn-porphyrin with N-annulated perylene adsorbed on TiO2 model for dye-sensitized solar cell applications: A DFT/TD-DFT study. Computational Material Science. Computational Material Science |
2017 |
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| Theoretical characterization of first and second Grubb’s catalyst through DFT reactivity descriptors. Cataysis Science Technology |
2016 |
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| Synthesis, spectroscopic characterization and DFT study of dinuclear ruthenium sawhorse-type complexes derived from the reaction of trinuclear aggregates and (Z)-5-arylidenerhodanines. Journal of Coordination Chemistry |
2016 |
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| Initiation stage of alkene metathesis: Insights from natural bond orbital and charge decomposition analyses. Chemical Physics Letter |
2015 |
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| Mechanistic DFT study on the dynamics of substituted Ruthenacyclobutanes in olefin cross-metathesis reaction. Organometallic |
2014 |
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