B. Miguel

发表

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

Miguel A. Soler, Miguel A Soler, A. Bastida, 2016, The journal of physical chemistry. B.

A modified Ehrenfest method that achieves Boltzmann quantum state populations

A. Bastida, J. Zúñiga, A. Requena, 2006 .

Gaussian expansions from STOs by the distance between subspaces

B. Miguel, J. D. L. Vega, J. M. G. Vega, 1993 .

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

A. Bastida, J. Zúñiga, A. Requena, 2008, The Journal of chemical physics.

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

J. Malrieu, B. Miguel, N. Guihéry, 1998 .

Size evolution of the vibrational predissociation process in Br2...Nen clusters: simulation and kinetic study.

A. Bastida, J. Zúñiga, A. Requena, 2001, Faraday discussions.

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

A. Bastida, J. Zúñiga, A. Requena, 1999 .

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.

A. Bastida, J. Zúñiga, A. Requena, 2014, The journal of physical chemistry. B.

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

A. Bastida, J. Zúñiga, A. Requena, 2012, The Journal of chemical physics.

Basis Sets in Computational Chemistry

B. Miguel, 2003 .

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

A. Bastida, J. Zúñiga, A. Requena, 2000 .

On the relativistic impulse approximation for the calculation of Compton scattering cross sections and photon interaction coefficients used in kV dosimetry

J. Seuntjens, J. Fernández-Varea, B. Miguel, 2020, Physics in medicine and biology.

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

A. Bastida, J. Zúñiga, A. Requena, 2004, The Journal of chemical physics.

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

J. Malrieu, B. Miguel, N. Guihéry, 1998 .

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

A. Bastida, J. Zúñiga, A. Requena, 2010, The journal of physical chemistry. B.

Theoretical study of low-lying electronic states of BP molecule

P. Mori-Sánchez, B. Miguel, J. D. L. Vega, 2003 .

The influence of basis sets in the calculations of momentum expectation values for diatomic molecules

B. Miguel, J. D. L. Vega, 1998 .

ACCURATE ROOTHAAN-HARTREE-FOCK MOMENTUM EXPECTATION VALUES FOR GROUND STATES OF THE ATOMS HE TO XE

B. Miguel, J. D. L. Vega, J. M. G. Vega, 1995 .

Ab initio configuration interactioncalculations of ground state and lower excited states ofZn2 using optimized Slater-typewavefunctions

B. Miguel, A. Aguado, J. D. L. Vega, 1997 .

Single-exponent Slater function expansions for lithium to neon atoms

B. Miguel, J. D. L. Vega, G. Ramírez, 1996 .

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

A. Bastida, J. Zúñiga, A. Requena, 2008, The journal of physical chemistry. A.

Approximate STO functions for the first‐row transition metal atoms

B. Miguel, J. M. G. de la Vega, 1991 .

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

B. Miguel, S. Huzinaga, Sigeru Huzinaga, 1990 .

Density functional calculations on Jahn‐Teller effect of tetrachloromethane cation

B. Miguel, J. M. D. L. Vega, E. S. Fabián, 1997 .

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

A. Bastida, J. Zúñiga, A. Requena, 2016, The Journal of chemical physics.

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

A. Bastida, J. Zúñiga, A. Requena, 2009, The Journal of chemical physics.

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

Miguel A. Soler, Miguel A Soler, A. Bastida, 2009 .

DFT study of the electronic structure and Jahn–Teller effect of tetrabromomethane cation

B. Miguel, J. D. L. Vega, 2003 .

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

A. Bastida, J. Zúñiga, A. Requena, 2002 .

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

B. Miguel, J. D. L. Vega, 1990 .

Two‐center p‐space integrals: diatomic molecular moments

B. Miguel, J. M. García de la Vega, G. Ramírez, 1997 .

Influence of electronic correlation in monoelectronic density in p-space

B. Miguel, J. M. García de la Vega, 2007 .

Determination of momentum expectation values for polyatomic molecules

B. Miguel, J. D. L. Vega, 1998 .

Roothaan-Hartree-Fock-Slater Momentum Expectation Values for U-Lr Atoms

B. Miguel, J.M.G. Delavega, 1995 .

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

B. Miguel, J. M. García de la Vega, 1993 .

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

B. Miguel, J. D. L. Vega, 1993 .

Accurate atomic momentum integrals and Compton profiles

B. Miguel, J. M. García de la Vega, R. López, 2020 .

Orbital and total atomic momentum expectation values with Roothaan-Hartree-Fock wave functions

B. Miguel, J.M.G. Delavega, 1993 .

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

B. Miguel, J. D. L. Vega, 1992 .

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

J. Malrieu, B. Miguel, Maixent Cousy, 1998 .

Modified coupled cluster amplitudes

J. Malrieu, B. Miguel, Alain Pelegatti, 1995 .

On the Role of Entropy in the Stabilization of α-Helices

A. Bastida, J. Zúñiga, A. Requena, 2020, J. Chem. Inf. Model..

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

A. Bastida, J. Zúñiga, A. Requena, 2009, The journal of physical chemistry. A.

EXPONENTIAL-TYPE BASIS FUNCTIONS: SINGLE- AND DOUBLE-ZETA B FUNCTION BASIS SETS FOR THE GROUND STATES OF NEUTRAL ATOMS FROM Z = 2 TO Z = 36

E. Steinborn, B. Miguel, J. D. L. Vega, 1999 .

Orbitals expanded in slater functions with single‐exponent by shell and by subshell

B. Miguel, J. D. L. Vega, 1994 .

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

B. Miguel, T. Koga, J. D. L. Vega, 1998 .

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

B. Miguel, J. D. L. Vega, 1993 .

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

A. Bastida, J. Zúñiga, A. Requena, 2007, The Journal of chemical physics.

Vibrational energy redistribution during donor-acceptor electronic energy transfer: criteria to identify subsets of active normal modes.

S. Fernandez-Alberti, A. Bastida, B. Miguel, 2020, Physical chemistry chemical physics : PCCP.

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

A. Bastida, J. Zúñiga, A. Requena, 2009, The Journal of chemical physics.

Quantifying differences between theoretical models in calculations of Compton mass energy-transfer coefficients

J. Seuntjens, J. Fernández-Varea, B. Miguel, 2019 .