Force Field Benchmark of the TraPPE_UA for Polar Liquids: Density, Heat of Vaporization, Dielectric Constant, Surface Tension, Volumetric Expansion Coefficient, and Isothermal Compressibility
Núñez-Rojas, Edgar, Aguilar-Pineda, Jorge Alberto, Pérez de la Luz, Alexander, de Jesús González, Edith Nadir, Alejandre, José
Published in The journal of physical chemistry. B (08.02.2018)
Published in The journal of physical chemistry. B (08.02.2018)
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Journal Article
A New Force Field of Formamide and the Effect of the Dielectric Constant on Miscibility
de la Luz, Alexander Pérez, Méndez-Maldonado, G. Arlette, Núñez-Rojas, Edgar, Bresme, Fernando, Alejandre, José
Published in Journal of chemical theory and computation (09.06.2015)
Published in Journal of chemical theory and computation (09.06.2015)
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Journal Article
An effective force field to reproduce the solubility of MTBE in water
Pérez de la Luz, Alexander, Iuga, Cristina, Vivier-Bunge, Annik
Published in Fuel (Guildford) (15.03.2020)
Published in Fuel (Guildford) (15.03.2020)
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Journal Article
Effects of the cation ordering in Mg:Al and Zn:Al layered double hydroxides on crystallographic and spectroscopical properties by means of first principles calculations
Pimentel, Carlos, Pérez de la Luz, Alexander, Hernández-Laguna, Alfonso, Sainz-Díaz, C. Ignacio
Published in Applied clay science (15.06.2022)
Published in Applied clay science (15.06.2022)
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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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Journal Article
Experimental and Theoretical Studies on the Intercalation of Naproxen into the Mg2Al and Zn2Al Layered Double Hydroxides by Ion Exchange Reaction
Pires Figueiredo, Mariana, Borrego-Sánchez, Ana, Pimentel, Carlos, Pérez de la Luz, Alexander, Viseras, César, Sainz-Díaz, C. Ignacio
Published in Journal of pharmaceutical sciences (01.08.2022)
Published in Journal of pharmaceutical sciences (01.08.2022)
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Journal Article
Tautomerism and IR spectroscopy of arylsulfonamides by quantum mechanical calculations
Misaela, Francisco-Márquez, Alexander, Pérez de la Luz, Catalina, Soriano-Correa, Carolina, Barrientos-Salcedo, Ignacio, Sainz-Díaz C.
Published in Journal of molecular structure (15.02.2022)
Published in Journal of molecular structure (15.02.2022)
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Journal Article
Determination of pKa values and deprotonation order of methotrexate using a combined experimental-theoretical study and binding constants of the methotrexate-Laponite complex at different pH values
Alva-Ensastegui, J.C., Morales-Avila, Enrique, de la Luz, Alexander Pérez, Bernad-Bernad, M.J.
Published in Journal of photochemistry and photobiology. A, Chemistry. (01.04.2024)
Published in Journal of photochemistry and photobiology. A, Chemistry. (01.04.2024)
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Journal Article
Crystal polymorphism and spectroscopical properties of sulfonamides in solid state by means of First Principles calculations
Sainz-Díaz, C. Ignacio, de la Luz, Alexander Pérez, Barrientos-Salcedo, Carolina, Francisco-Márquez, Misaela, Soriano-Correa, Catalina
Published in Journal of computer-aided molecular design (01.07.2022)
Published in Journal of computer-aided molecular design (01.07.2022)
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Journal Article
Tropospheric degradation of ethylene glycol monovinyl and divinyl ethers: A mechanistic and kinetic study
de la Luz, Alexander Pérez, Iuga, Cristina, Alvarez-Idaboy, Juan Raúl, Ortíz, Elba, Vivier-Bunge, Annik
Published in International journal of quantum chemistry (05.11.2012)
Published in International journal of quantum chemistry (05.11.2012)
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Journal Article
Experimental and Theoretical Studies on the Intercalation of Naproxen into the Mg 2 Al and Zn 2 Al Layered Double Hydroxides by Ion Exchange Reaction
Pires Figueiredo, Mariana, Borrego-Sánchez, Ana, Pimentel, Carlos, Pérez de la Luz, Alexander, Viseras, César, Sainz-Díaz, C Ignacio
Published in Journal of pharmaceutical sciences (20.05.2022)
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Published in Journal of pharmaceutical sciences (20.05.2022)
Journal Article