http://opendata.unex.es/recurso/educacion/universidad/personal/f9601b57403a16b47e78304e6027f862-jorge-antonio-sanson-martin
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- A computational model of the glycine tautomerization reaction in aqueous solution
- A procedure to understanding the C-G to A-T transversion. SMD simulations from guanine oxidation pathways assisted by one H<inf>2</inf>O<inf>2</inf> molecule in the C-G basis pair
- Amide-imide tautomerism of acetohydroxamic acid in aqueous solution: Quantum calculation and SMD simulations
- Amino acid tautomerization reactions in aqueous solution via concerted and assisted mechanisms using free energy curves from md simulation
- Calculation of free-energy curves for the study of hydrolysis reactions in aqueous solution from ab initio potentials and molecular dynamics simulation
- Calculations of the second virial coefficient and of the transport properties using BSSE-corrupted ab initio potentials
- Can lecturers help students develop public speaking skills? Reflexions from experience
- Estudio de la Microporosidad estrecha de carbones activados preparados mediante activación con aire a partir de huesos de cereza
- Experiencia piloto de adaptación del primer curso de la titulación de química al EEES en la UEX
- Experiencias de la implantación de un plan de acción tutorial
- II Public Speaking Seminar: Analysis of results
- Importance of anharmonicity, recrossing effects, and quantum mechanical tunneling in transition state theory with semiclassical tunneling. A test case: The H<inf>2</inf> + CI hydrogen abstraction reaction
- MD simulation of an infinitely dilute aqueous solution of formamide. Study of thermodynamic, structural, dynamic, and spectroscopic properties
- MD simulation of an infinitely dilute aqueous solution of formamide. Study of thermodynamic, structural, dynamic, and spectroscopic properties
- MD study of an infinitely dilute aqueous solution of formaldehyde using different ab initio potentials
- Macroscopic properties of the argon system using molecular dynamics simulation with different ab initio energies and analytic functions
- Mechanisms for guanine–cytosine tautomeric equilibrium in solution via steered molecular dynamic simulations
- Mechanisms of the T-A to C-G transition studied by SMD simulations: Deamination vs tautomerisation
- Molecular dynamics study of infinitely dilute aqueous solutions of small biological molecules. Calculation of the static and dynamic properties of formaldehyde
- Molecular dynamics simulation of acetamide solvation using interaction energy components: Application to structural and energy properties
- Molecular dynamics study of formamidine decomposition in gas and solution phases via free energy curves from ab initio interaction potentials
- Molecular dynamics simulation of aqueous solutions using interaction energy components: Application to the dielectric properties of the acetone-water system
- Molecular dynamics simulation of aqueous solutions using interaction energy components: Application to the solvation gibbs energy
- Molecular dynamics simulation of the reaction of hydration of formaldehyde using a potential based on solute-solvent interaction energy components
- Molecular simulation of the hydration of ethene to ethanol using ab initio potentials and free energy curves
- Neutral Hydrolysis of Methyl Formate from Ab initio Potentials and Molecular Dynamics Simulation
- Product angular distribution for the H + CD<inf>4</inf> → HD + CD <inf>3</inf> reaction
- Proyecto de máster en tecnologías de la industria agroalimentaria
- Quasi-classical trajectory calculations analyzing the role of bending mode excitations of methane in the Cl + CH<inf>4</inf> reaction
- Quasiclassical trajectory calculations comparing the reactivity and dynamics of symmetric and asymmetric stretch and the role of the bending mode excitations of methane in the Cl+CH<inf>4</inf> reaction
- Reliability of the ab initio potentials for simple van der Waals systems based on second virial and thermal diffusion coefficients
- Steered molecular dynamic simulations of the tautomeric equilibria in solution of DNA bases
- Structural and thermodynamic studies of cytosine to thymine conversion in gas and solution phases using steered molecular dynamic simulations
- Study of the N - H··· O=C proton transfer reaction in aqueous solution using classical free energy curves
- The N-H ⋯ O=C proton transfer in aqueous solution: A suitable procedure for extracting atomic charges
- The SiH<inf>4</inf>+H→SiH<inf>3</inf>+H<inf>2</inf> reaction: Potential energy surface, rate constants, and kinetic isotope effects
- Theoretical determination of aqueous acid–base pK values: electronic structure calculations and steered molecular dynamic simulations
- Theoretical study of the neutral hydrolysis of methyl formate via a concerted and stepwise water-assisted mechanism using free-energy curves and molecular dynamics simulation
- Theoretical study of enzymatically catalyzed tautomerization of carbon acids in aqueous solution: quantum calculations and steered molecular dynamics simulations
- Theoretical study of mechanisms for double proton transfer in adenine–uracil base pair via steered molecular dynamic simulations
- Theoretical study of mechanisms for the hydrolytic deamination of cytosine: Via steered molecular dynamic simulations
- Theoretical study of adenine to guanine transition assisted by water and formic acid using steered molecular dynamic simulations
- Theoretical thermodynamic study of the adenine–thymine tautomeric equilibrium: Electronic structure calculations and steered molecular dynamic simulations
- Theoretical-experimental study of the solvation enthalpy of acetone in dilute aqueous solution
- Thermodynamic and dielectric properties of aqueous solutions using ESIE charges to describe small solutes
- Thermodynamic study of hydrolysis reactions in aqueous solution from Ab initio potential and molecular dynamics simulations
- Thermodynamic, structural, and dynamic study of the N-H ··· O=C hydrogen bond association in aqueous solution
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