Literals
- aiiso:code
- 37e5e439e341891babe97977971af377
- ou:dialnetId
- 3069445
- foaf:firstName
- SANTIAGO
- foaf:lastName
- TOLOSA ARROYO
- foaf:name
- SANTIAGO TOLOSA ARROYO
- vivo:scopusId
- 56037407700
Typed Literals
- ou:esDoctor
- False (xsd:boolean)
- ou:personalActual
- False (xsd:boolean)
Relations
- teach:teacherOf
- ou:tienePublicacion
- A computational model of the glycine tautomerization reaction in aqueous solution
- A preliminary study of monomer geometry effects in theoretical calculations of the interaction energy for weak molecular complexes
- A procedure to understanding the C-G to A-T transversion. SMD simulations from guanine oxidation pathways assisted by one H2O2 molecule in the C-G basis pair
- A proposal for avoiding overestimation in the counterpoise basis set superposition error. Application to diatomic van der Waals systems
- Ab initio BSSE-EICP calculations of thermodynamic properties on linear hydrogen fluoride dimerization
- Ab initio calculations of intermolecular potentials. The ground state of the ArH2 van der Waals molecule
- Ab initio evaluation of the barrier height. Theoretical rate constant of the NH3 + H → NH2 + H2 reaction
- About the overestimation of the basis set superposition error on interaction energy calculations for van der Waals systems
- 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
- Applications of the basic polarizable continuum model. A study of the vibrational properties of diatomic solutes
- Basis set superposition effects in electronic Populations Calculated on Hydrogen Bonded Systems
- 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
- Charge distribution analysis on Ar-H2 system
- Computation of spectroscopic properties of van der Waals systems from post‐SCF ab initio potentials including the EICP alternative counterpoise technique
- Construction of theoretical potentials in van der waals systems. An alternative to the polarization-function counterpoise method.
- Educational Activities for Acquiring Skills in the EEES adapted Degrees
- Estudio "ab initio" sobre la estabilidad y propiedades de los dimeros: H20-HNO, HNO-H2O y HON-H2O
- Experiencia piloto de adaptación del primer curso de la titulación de química al EEES en la UEX
- Interaction energy decomposition and basis set superposition error analysis in hydrogen abstraction from the nitroxyl molecule by atomic hydrogen
- Introducción al enlace químico
- 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 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 acetamide solvation using interaction energy components: Application to structural and energy properties
- Molecular dynamics simulation of the reaction of hydration of formaldehyde using a potential based on solute-solvent interaction energy components
- Molecular dynamics study of formamidine decomposition in gas and solution phases via free energy curves from ab initio interaction potentials
- Molecular dynamics study of infinitely dilute aqueous solutions of small biological molecules. Calculation of the static and dynamic properties of formaldehyde
- Molecular simulation of the hydration of ethene to ethanol using ab initio potentials and free energy curves
- Overestimation of the coupling component in the CP technique. Application of the indirect counterpoise correction to the H2OHF hydrogen‐bonded system
- Polarizable continuum model calculations including electron correlation in the ab initio wavefunction
- Problemas y cuestiones sobre la estructura atómica y molecular
- Proyecto de máster en tecnologías de la industria agroalimentaria
- Reliability of the ab initio potentials for simple van der Waals systems based on second virial and thermal diffusion coefficients
- Rotational predissociation of the Ar-H2 van der Waals molecule
- Solute-solvent interactions. Adaptation of the cavity size as a function of the basis set
- 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 nature of the SCF basis set superposition error. Application of the indirect counterpoise method in polyatomic van der Waals molecules
- The polarization-function counterpoise method. An application of the diagrammatic perturbation theory to the He-H2 molecule in the region of the van der Waals minimum
- Theoretical determination of aqueous acid–base pK values: electronic structure calculations and steered molecular dynamic simulations
- Theoretical study of the neutral hydrolysis of hydrogen isocyanate in aqueous solution via assisted-concerted mechanisms
- 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 the hydrolytic deamination of cytosine: Via steered molecular dynamic simulations
- Theoretical study of mechanisms for double proton transfer in adenine–uracil base pair 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
- Tratamiento "ab initio" de algunas especies autoasociadas de metanol
Inverse Relations
- Has related: ou:directorTesis