Nature of Hydrogen Bonds and S···S Interactions in the l‑Cystine Crystal von Flores-Huerta, Anaid G, Tkatchenko, Alexandre, Galván, Marcelo

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Experimental and Theoretical Investigation on the Origin of the High Intercalation Voltage of K2Zn3[Fe(CN)6]2 Cathode von Islas-Vargas, Claudia, Guevara-García, Alfredo, Oliver-Tolentino, M., Ramos-Sánchez, G., González, I., Galván, Marcelo

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Delimiting the boron influence on the adsorptive properties of water and OH radicals on H-terminated Boron Doped Diamond catalysts: A Density Functional Theory analysis von Jaimes, Raciel, Vazquez-Arenas, Jorge, González, Ignacio, Galván, Marcelo

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Redox properties of PbO2, IrO2 and SnO2 (110) surfaces with an adsorbed OH molecule: a chemical reactivity study in the grand canonical ensemble von Islas-Vargas, Claudia, Guevara-García, Alfredo, Galván, Marcelo

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Hydrodesulfurization of Dibenzothiophene: A Machine Learning Approach von Castro, Guadalupe, Cruz‐Borbolla, Julián, Galván, Marcelo, Guevara‐García, Alfredo, Ireta, Joel, Matus, Myrna H., Meneses‐Viveros, Amilcar, Ignacio Perea‐Ramírez, Luis, Pescador‐Rojas, Miriam

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Electronic structure behavior of PbO2, IrO2, and SnO2 metal oxide surfaces (110) with dissociatively adsorbed water molecules as a function of the chemical potential von Islas-Vargas, Claudia, Guevara-García, Alfredo, Galván, Marcelo

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Sensing polarization effects through the analysis of the effective C6 dispersion coefficients in NaCl solutions von Guevara-García, Alfredo, Ireta, Joel, Galván, Marcelo

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Adsorption grand potential of OH on metal oxide surfaces von Islas-Vargas, Claudia, Guevara-García, Alfredo, Galván, Marcelo

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A direct evaluation of regional Fukui functions in molecules von Contreras, Renato R., Fuentealba, Patricio, Galván, Marcelo, Pérez, Patricia

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Conformational preference of dipeptide zwitterions in aqueous solvents von Adasme-Carreño, Francisco, Ochoa-Calle, Alvaro, Galván, Marcelo, Ireta, Joel

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Activated layered double hydroxides: assessing the surface anion basicity and its connection with the catalytic activity in the cyanoethylation of alcohols von Castro, Guadalupe, Valente, Jaime S, Galván, Marcelo, Ireta, Joel

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Establishing the Relationship between Quantum Capacitance and Softness of N‑Doped Graphene/Electrolyte Interfaces within the Density Functional Theory Grand Canonical Kohn–Sham For... von Ochoa-Calle, Alvaro, Guevara-Garcia, Alfredo, Vazquez-Arenas, Jorge, Gonzalez, Ignacio, Galvan, Marcelo

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DFT study of the adsorption of the corrosion inhibitor 2-mercaptoimidazole onto Fe(100) surface von Radilla, Juan, Negrón-Silva, Guillermo E., Palomar-Pardavé, Manuel, Romero-Romo, Mario, Galván, Marcelo

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Theoretical study of the oxidative desulfurization reaction in sulfur compounds present in crude oil von Perea-Ramírez, Luis Ignacio, Zerón, Paulino, Zárate-Hernández, Luis Ángel, Castro, Guadalupe, Galván, Marcelo, Franco-Pérez, Marco, Matus, Myrna H., Cruz, Julián

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Theoretical evidence of the relationship established between the HO radicals and H2O adsorptions and the electroactivity of typical catalysts used to oxidize organic compounds von Jaimes, Raciel, Vazquez-Arenas, Jorge, González, Ignacio, Galván, Marcelo

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Effects of Intra-Structural Interactions of Indium Hexacyanoferrate on the Li+ and K+ Intercalation Potential von Sierra-Uribe, Jhon Harrison, Islas-Vargas, Claudia, Guevara-García, Alfredo, Oliver-Tolentino, M., Ramos-Sánchez, G., Galván, Marcelo, González, Ignacio

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Effect of Double Bonds on the Conducting Properties of Ciguatoxin 3C and Tetrahydropyrane-Based Polymers:  A Theoretical Study von Matus, Myrna H, Garza, Jorge, Galván, Marcelo

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Using local softness to reveal oxygen participation in redox processes in cathode materials von Perea-Ramírez, Luis Ignacio, Guevara-García, Alfredo, Galván, Marcelo

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Sensing the active site properties of enzymes as a function of the size of an effective peptidic environment using DFT reactivity parameters von Lozano-Espinosa, Mayra, Guevara-García, Alfredo, Galván, Marcelo

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Theoretical study of the adsorption of substituted guaiacol and catechol radicals on a graphite surface von Perea-Ramírez, Luis Ignacio, Vargas, Rubicelia, Domínguez, Zaira, Salas-Reyes, Magali, Matus, Myrna H., Galván, Marcelo

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