Structure and Intercalation of Cysteine-Asparagine-Serine Peptide into Montmorillonite as an Anti-Inflammatory Agent Preparation-A DFT Study
Barrientos-Salcedo, Carolina, Soriano-Correa, Catalina, Hernández-Laguna, Alfonso, Sainz-Díaz, Claro Ignacio
Published in Molecules (Basel, Switzerland) (07.09.2024)
Published in Molecules (Basel, Switzerland) (07.09.2024)
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Kinetic Study and Reaction Mechanism of the Gas-Phase Thermolysis Reaction of Methyl Derivatives of 1,2,4,5-Tetroxane
Bordón, Alexander G, Profeta, Mariela I, Romero, Jorge M, Jorge, María J, Jorge, Lilian C, Jorge, Nelly L, Sainz-Díaz, C Ignacio, Cuéllar-Zuquin, Juliana, Roca-Sanjuán, Daniel, Viseras Iborra, César, Grand, André, Hernández-Laguna, Alfonso
Published in Molecules (Basel, Switzerland) (11.07.2024)
Published in Molecules (Basel, Switzerland) (11.07.2024)
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Adsorption of Ciprofloxacin on Clay Minerals in Argentinian Santa Rosa-Corrientes Soils
Jorge, Nelly L, Garrafa, María V, Romero, Jorge M, Jorge, María J, Jorge, Lilian C, Delfino, Mario R, Meruvia-Rojas, Yumeida V, Hernández-Laguna, Alfonso, Sainz-Díaz, C Ignacio
Published in Molecules (Basel, Switzerland) (01.04.2024)
Published in Molecules (Basel, Switzerland) (01.04.2024)
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Adsorption of Molecules onto (101̅4) Dolomite Surface: An Application of Computational Studies for Microcalorimetry
Escamilla-Roa, Elizabeth, Sainz-Díaz, C. Ignacio, Huertas, F. Javier, Hernández-Laguna, Alfonso
Published in Journal of physical chemistry. C (29.08.2013)
Published in Journal of physical chemistry. C (29.08.2013)
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Simulating the Dehydroxylation Reaction in Smectite Models by Car–Parrinello-like–Born–Oppenheimer Molecular Dynamics and Metadynamics
Muñoz-Santiburcio, Daniel, Hernández-Laguna, Alfonso, Sainz-Díaz, Claro Ignacio
Published in Journal of physical chemistry. C (15.12.2016)
Published in Journal of physical chemistry. C (15.12.2016)
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A DFT Study of the Amadori Rearrangement above a Phosphatidylethanolamine Surface: Comparison to Reactions in Aqueous Environment
SOLIS-CALERO, Christian, ORTEGA-CASTRO, Joaquin, HEMINDEZ-LAGUNA, Alfonso, MUNOZ, Francisco
Published in Journal of physical chemistry. C (25.04.2013)
Published in Journal of physical chemistry. C (25.04.2013)
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A comparative DFT study of the Schiff base formation from acetaldehyde and butylamine, glycine and phosphatidylethanolamine
Solís-Calero, Christian, Ortega-Castro, Joaquín, Hernández-Laguna, Alfonso, Muñoz, Francisco
Published in Theoretical chemistry accounts (01.09.2012)
Published in Theoretical chemistry accounts (01.09.2012)
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Journal Article
Water Release from Pyrophyllite during the Dehydroxylation Process Explored by Quantum Mechanical Simulations
Molina-Montes, Esther, Donadio, Davide, Hernández-Laguna, Alfonso, Parrinello, Michele, Sainz-Díaz, C. Ignacio
Published in Journal of physical chemistry. C (18.04.2013)
Published in Journal of physical chemistry. C (18.04.2013)
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Journal Article
DFT Research on the Dehydroxylation Reaction of Pyrophyllite 1. First-Principle Molecular Dynamics Simulations
Molina-Montes, Esther, Donadio, Davide, Hernández-Laguna, Alfonso, Sainz-Díaz, C. Ignacio, Parrinello, Michele
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (12.06.2008)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (12.06.2008)
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Computer simulations of cations order-disorder in 2:1 dioctahedral phyllosilicates using cation-exchange potentials and monte carlo methods
Palin, Erika J., Dove, Martin T., Redfern, Simon A. T., Ortega-Castro, Joaquín, Sainz-Díaz, Claro Ignacio, Hernández-Laguna, Alfonso
Published in International journal of quantum chemistry (05.10.2014)
Published in International journal of quantum chemistry (05.10.2014)
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A Tuned LRC-DFT Design of Ambipolar Diketopyrrolopyrrole-Containing Quinoidal Molecules Interesting for Molecular Electronics
García, Gregorio, Granadino-Roldán, José M, Hernández-Laguna, Alfonso, Garzón, Andrés, Fernández-Gómez, Manuel
Published in Journal of chemical theory and computation (11.06.2013)
Published in Journal of chemical theory and computation (11.06.2013)
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Compressional behavior of the aragonite-structure carbonates to 6 GPa
Vidal-Daza, Isaac, Sánchez-Navas, Antonio, Hernández-Laguna, Alfonso
Published in Physics and chemistry of minerals (01.06.2023)
Published in Physics and chemistry of minerals (01.06.2023)
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DFT Research on the Dehydroxylation Reaction of Pyrophyllite 2. Characterization of Reactants, Intermediates, And Transition States along the Reaction Path
Molina-Montes, Esther, Donadio, Davide, Hernández-Laguna, Alfonso, Sainz-Díaz, C. Ignacio
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (17.07.2008)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (17.07.2008)
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Journal Article
Intercalation of sulfonamides in montmorillonite by molecular dynamics and DFT calculations for bioavailability control
Pérez de la Luz, Alexander, Soriano-Correa, Catalina, Francisco-Márquez, Misaela, Barrientos-Salcedo, Carolina, Hernández-Laguna, Alfonso, Sainz-Díaz, C. Ignacio
Published in Journal of molecular structure (05.11.2023)
Published in Journal of molecular structure (05.11.2023)
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Morphology alteration of nickel microstructures for glycerol electrooxidation
Houache, Mohamed S.E., Sandoval, Mario G., Safari, Reza, Gaztañaga, Francisco, Escudero, Federico, Hernández-Laguna, Alfonso, Sainz-Díaz, Claro Ignacio, Botton, Gianluigi A., Jasen, Paula V., González, Estela A., Juan, Alfredo, Baranova, Elena A.
Published in Journal of catalysis (01.12.2021)
Published in Journal of catalysis (01.12.2021)
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