The Effect of Auxiliary Nitrogenated Linkers on the Design of New Cadmium‐Based Coordination Polymers as Sensors for the Detection of Explosive Materials
Aguirre‐Díaz, Lina M., Echeverri, Marcelo, Paredes‐Gil, Katherine, Snejko, Natalia, Gómez‐Lor, Berta, Gutiérrez‐Puebla, Enrique, Monge, M. Ángeles
Published in Chemistry : a European journal (17.03.2021)
Published in Chemistry : a European journal (17.03.2021)
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Journal Article
Thermodynamic and Ab Initio Design of Multicomponent Alloys Based on (Fe50Mn30Co10Cr10)-xBx (x = 0, 5, 7, 10, and 15 at.%)
Vargas-Osorio, Rodrigo, Torres-Mejia, Laura Gabriela, Mujica-Roncery, Lais, Aguilar-Hurtado, Jose Y., Paredes-Gil, Katherine
Published in Materials (11.08.2023)
Published in Materials (11.08.2023)
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Journal Article
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. A TD‐DFT/periodic DFT study
Paredes‐Gil, Katherine, Páez‐Hernández, Dayán, Arratia‐Pérez, Ramiro, Mendizábal, Fernando
Published in International journal of quantum chemistry (01.03.2020)
Published in International journal of quantum chemistry (01.03.2020)
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Journal Article
Boron addition in a non-equiatomic Fe50Mn30Co10Cr10 alloy manufactured by laser cladding: Microstructure and wear abrasive resistance
Aguilar-Hurtado, Jose Y., Vargas-Uscategui, Alejandro, Paredes-Gil, Katherine, Palma-Hillerns, Rodrigo, Tobar, Maria J., Amado, Jose M.
Published in Applied surface science (15.06.2020)
Published in Applied surface science (15.06.2020)
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Journal Article
Experimental and computational analysis of stacking fault energy in B-doped Fe50−XMn30Co10Cr10BX multi-principal elements alloys
Aguilar-Hurtado, Jose Y., Vargas-Uscategui, Alejandro, Torres-Mejia, Laura Gabriela, Mujica-Roncery, Lais, Zambrano-Mera, Dario, Pantaleone, Stefano, Wang, Bo, Rosenkranz, Andreas, Paredes-Gil, Katherine
Published in Journal of alloys and compounds (25.12.2023)
Published in Journal of alloys and compounds (25.12.2023)
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Journal Article
Comparison of the electronic, optical and photocatalytic properties of MoSe2, InN, and MoSe2/InN heterostructure nanosheet-A first-principle study
Sivasamy, Ramesh, Quero, Franck, Paredes-Gil, Katherine, Batoo, Khalid Mujasam, Hadi, Muhammad, Raslam, Emad H.
Published in Materials science in semiconductor processing (15.08.2021)
Published in Materials science in semiconductor processing (15.08.2021)
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Journal Article
Effect of Deformation on the Magnetic Properties of C + N Austenitic Steel
Torres-Mejía, Laura Gabriela, Paredes-Gil, Katherine, Parra Vargas, Carlos Arturo, Lentz, Jonathan, Weber, Sebastian, Mujica-Roncery, Lais
Published in Metallurgical and materials transactions. A, Physical metallurgy and materials science (2024)
Published in Metallurgical and materials transactions. A, Physical metallurgy and materials science (2024)
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Journal Article
Further understanding of the Ru-centered [2+2] cycloreversion/cycloaddition involved into the interconversion of ruthenacyclobutane using the Grubbs catalysts from a reaction force analysis
Paredes-Gil, Katherine, Mendizábal, Fernando, Jaque, Pablo
Published in Journal of molecular modeling (01.10.2019)
Published in Journal of molecular modeling (01.10.2019)
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Journal Article
Theoretical characterization of first and second generation Grubbs catalysts in styrene cross-metathesis reactions: insights from conceptual DFTElectronic supplementary information (ESI) available: Table S1 reports the energy difference between E- and Z-2b-PC. Tables S2 and S3 contain the energy contributions ΔEreorg and ΔEint, in terms of the DFT reactivity descriptors, respectively. Table S4 shows the BEolefin, ΔEreorg T-T (14), and ΔEint for the ruthenacyclobutanes 1a-RCB. A complete list of
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Journal Article
Thermodynamic and Ab Initio Design of Multicomponent Alloys Based on
Vargas-Osorio, Rodrigo, Torres-Mejia, Laura Gabriela, Mujica-Roncery, Lais, Aguilar-Hurtado, Jose Y, Paredes-Gil, Katherine
Published in Materials (01.08.2023)
Published in Materials (01.08.2023)
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Journal Article
Structural and photoelectrochemical dynamics of in-situ hydrogenated anatase TiO2 thin films grown by DC reactive magnetron sputtering
Villarroel, Roberto, Zambrano-Mera, Dario, Espinoza-González, Rodrigo, Paredes-Gil, Katherine, Pantaleone, Stefano, Ballesteros, Luis, Oskam, Gerko, García-Merino, José A., Hevia, Samuel A., González-Moraga, Guillermo
Published in Applied surface science (01.01.2023)
Published in Applied surface science (01.01.2023)
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Journal Article
DFT Study on the Relative Stabilities of Substituted Ruthenacyclobutane Intermediates Involved in Olefin Cross-Metathesis Reactions and Their Interconversion Pathways
Paredes-Gil, Katherine, Solans-Monfort, Xavier, Rodriguez-Santiago, Luis, Sodupe, Mariona, Jaque, Pablo
Published in Organometallics (10.11.2014)
Published in Organometallics (10.11.2014)
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Journal Article
A mechanistic DFT study of Z-selective ring-opening metathesis polymerization by MAP catalysts
Paredes-Gil, Katherine, Sivasamy, Ramesh, Mendizábal, Fernando
Published in Molecular catalysis (01.07.2022)
Published in Molecular catalysis (01.07.2022)
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Journal Article
Insights into the role of D‐A‐π‐A type pro‐aromatic organic dyes with thienopyrazine as A acceptor group into dye‐sensitized solar‐cells. A TD‐DFT/periodic DFT study
Katherine Paredes‐Gil, Dayán Páez‐Hernández, Ramiro Arratia‐Pérez, Mendizábal, Fernando
Published in International journal of quantum chemistry (01.03.2020)
Published in International journal of quantum chemistry (01.03.2020)
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Journal Article
Sandwich-like GaN/MoSe2/GaN heterostructure nanosheet: A First-principle study of the structure, electronic, optical, and thermodynamical properties
Sivasamy, Ramesh, Paredes-Gil, Katherine, Ramaclus, Jerald Vijay, Mosquera, Edgar, kaliyamoorthy, Selvam, Batoo, Khalid Mujasam
Published in Surfaces and interfaces (01.11.2022)
Published in Surfaces and interfaces (01.11.2022)
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