Literals
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- 13
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- ANTONIO
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- HIDALGO GARCÍA
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- ANTONIO HIDALGO GARCÍA
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Typed Literals
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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
- Analytical expressions for vibrational matrix elements of Morse oscillators
- Calculation of free-energy curves for the study of hydrolysis reactions in aqueous solution from ab initio potentials and molecular dynamics simulation
- Educational Activities for Acquiring Skills in the EEES adapted Degrees
- Energy eigenvalues for Lennard-Jones potentials using the hypervirial perturbative method
- Erratum: Analytical expressions for vibrational matrix elements of Morse oscillators : P989) 40, 3(1688-1691))
- Hypervirial SCF treatment for vibrational energy levels of triatomic molecules
- MD simulation of an infinitely dilute aqueous solution of formamide. Study of thermodynamic, structural, dynamic, and spectroscopic properties
- 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 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 dynamics simulation of chemical processes in solution using potentials based on solute-solvent interaction energy components: application to structural, dielectric , and energy properties
- 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
- Nonequilibrium solvation: The mutual influence of solute and solvent dynamics
- Perturbative calculation of energy levels for coupled oscillators using the adiabatic approximation
- Perturbative multi-step adiabatic treatment for energy levels of multidimensional coupled systems
- Perturbative virtual SCF CI treatment for energy levels of coupled oscillator systems
- Perturbed Morse expansion for triatomic molecules
- Photocatalysis in an external four-lamp reactor: modelling and validation—dichloroacetic acid photo-oxidation in the presence of TiO<inf>2</inf>
- Proyecto de máster en tecnologías de la industria agroalimentaria
- Rovibrational energy levels and expectation values for perturbed Kratzer oscillators
- SCF calculations of excited vibrational energy levels for normal modes
- Self-consistent-field calculation of vibrational bound states for triatomic molecules using transformed Jacobi coordinates
- Simulation of Chemical processes in solution using ab initio energies
- 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
- 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 the neutral hydrolysis of hydrogen isocyanate in aqueous solution via assisted-concerted mechanisms
- 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
- Two-center matrix elements for Kratzer oscillators
- Variational HEG calculation of vibration rotation transition moments for diatomic molecules.
- Variational calculation of vibrational energies of triatomic molecules using SCF optimized modes
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