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List of works by Beatriz Miguel

4-nitrophenol removal from aqueous solutions by emulsion liquid membranes using type I facilitation.

scientific article published in July 2013

A comparison of the geometrical sequence formula and the well-tempered formulas for generating GTO basis orbital exponents

article

A density functional theory study of the structure and vibrational spectra of beta-carotene, capsanthin, and capsorubin

scientific article published on 8 May 2008

A modified Ehrenfest method that achieves Boltzmann quantum state populations

scientific article published in January 2006

A new procedure to obtain GTO wave functions and to analyze their quality

A theoretical study of the reaction of beta-carotene with the nitrogen dioxide radical in solution.

scientific article published in April 2010

Accurate Roothaan-Hartree-Fock momentum expectation values for ground states of the atoms He to Xe

Analytic expressions for one-centrep-space integrals over Slater functions

article published in 1993

Application of orbital momentum properties to the analysis of the quality of basis sets

Application of the distance between subspaces to the evaluation of wavefunction quality

Approaching periodic systems by a self-consistent embedding of a finite cluster

Bond alternation of polyacetylene as a spin-Peierls distortion

Combining coupled-cluster and perturbative expansions through intermediate Hamiltonians: Theory and application to 1D and 2D spin lattices

scientific article published on 01 July 1996

Conformational Changes of Trialanine in Water Induced by Vibrational Relaxation of the Amide I Mode

scientific article published on 8 January 2016

Coupled cluster treatments of periodic systems from strongly localized reference functions: 1-D and 2-D spin and electron lattices

Density functional calculations on Jahn-Teller effect of tetrachloromethane cation

Density functional theory study of the stability and vibrational spectra of the beta-carotene isomers.

scientific article published in September 2009

Determination of momentum expectation values for polyatomic molecules

Double-zeta Slater-type basis sets with noninteger principal quantum numbers and common exponents

Efficient parabolic evaluation of coupling terms in hybrid quantum/classical simulations

scientific article published in March 2009

Equilibrium, kinetic and thermodynamic studies of methyl orange removal by adsorption onto granular activated carbon

Erratum: “Time evolution of reactants, intermediates and products in the vibrational predissociation of Br2⋅⋅⋅Ne: A theoretical study” [J. Chem. Phys. 113, 10130 (2000)]

scientific article published in May 2001

Full quantum vibrational simulation of the relaxation of the cyanide ion in water using the Ehrenfest method with quantum corrections

scientific article published on 21 October 2008

Hybrid quantum/classical simulation and kinetic study of the vibrational predissociation of Cl2⋯Nen (n=2, 3)

scientific article published on 8 September 1999

Hybrid quantum/classical simulation of the vibrational relaxation of the bend fundamental in liquid water

scientific article published on 28 November 2009

Increasing stability and transport efficiency of supported liquid membranes through a novel ultrasound-assisted preparation method. Its application to cobalt(II) removal

scientific article

Molecular dynamics simulation of the I2(X)⋯Ar isomers population in a free-jet expansion: Thermodynamics versus kinetic control

scientific article published in February 2002

Molecular dynamics with quantum transitions study of the vibrational relaxation of the HOD bend fundamental in liquid D2O

scientific article published on 21 June 2012

Pertraction of Co(II) through Novel Ultrasound Prepared Supported Liquid Membranes Containing D2EHPA. Optimization and Transport Parameters

scientific article published on 17 December 2020

Relaxation pathways of the OD stretch fundamental of HOD in liquid H2O.

scientific article published on December 2016

Single-exponent Slater function expansions for lithium to neon atoms

scholarly article by J M García de la Vega et al published 28 November 1996 in Journal of Physics B

Single-exponent Slater function expansions of the He atom 1s orbital and its isoelectronic series

Single-exponent Slater function expansions of the He atom 1s orbital and its isoelectronic series

Size evolution of the vibrational predissociation process in Br2···Nen clusters: Simulation and kinetic study

scientific article published in 2001

Study of infinite polyacetylene from a Heisenberg Hamiltonian: dimerization and lowest excitation energies

Surface hopping simulation of the vibrational relaxation of I2 in liquid xenon using the collective probabilities algorithm

scientific article published in December 2004

The Ehrenfest method with quantum corrections to simulate the relaxation of molecules in solution: Equilibrium and dynamics

scientific article published on 7 January 2007

Theoretical Study of the Temperature Dependence of the Vibrational Relaxation of the H2O Bend Fundamental in Liquid Water and the Subsequent Distortion of the Hydrogen Bond Network

scientific article published on 29 July 2014

Time evolution of reactants, intermediates, and products in the vibrational predissociation of Br2⋯Ne: A theoretical study

scientific article published on 8 December 2000

Urethane-Acrylate/Aramid Nanocomposites Based on Graphenic Materials. A Comparative Study of Their Mechanical Properties

scientific article published on 16 October 2020

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