JOSE JAVIER
LOPEZ PESTAÑA
PROFESORADO CATEDRATICO/A DE UNIVERSIDAD
Publicaciones (176) Publicaciones de JOSE JAVIER LOPEZ PESTAÑA
2024
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All-Purpose Measure of Electron Correlation for Multireference Diagnostics
Journal of Chemical Theory and Computation, Vol. 20, Núm. 2, pp. 721-727
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Atomistic molecular simulations of Aβ-Zn conformational ensembles
Proteins: Structure, Function and Bioinformatics, Vol. 92, Núm. 1, pp. 134-144
2023
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Aufbau principle and singlet-triplet gap in spherical Hooke atoms
International Journal of Quantum Chemistry, Vol. 123, Núm. 3
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Entropy-enthalpy interplay in aluminum bound neurofilaments
Biophysical journal, Vol. 122, Núm. 3S1
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Few electron systems confined in Gaussian potential wells and connection to Hooke atoms
International Journal of Quantum Chemistry, Vol. 123, Núm. 5
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Influence of metal binding on the conformational landscape of neurofilament peptides
Physical Chemistry Chemical Physics, Vol. 25, Núm. 39, pp. 26429-26442
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One- and Two-Electron Reductions in MiniSOG and their Implication in Catalysis**
ChemPhysChem, Vol. 24, Núm. 15
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Rules governing metal coordination in Aβ-Zn(ii) complex models from quantum mechanical calculations
Physical Chemistry Chemical Physics, Vol. 25, Núm. 40, pp. 27618-27627
2022
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Building machine learning assisted phase diagrams: Three chemically relevant examples
AIP Advances, Vol. 12, Núm. 7
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Can aluminum, a non-redox metal, alter the thermodynamics of key biological redox processes? The DPPH-QH2 radical scavenging reaction as a test case
Free Radical Biology and Medicine, Vol. 179, pp. 200-207
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Flavin-mediated photoactivation of Pt(IV) anticancer complexes: computational insights on the catalytic mechanism
Physical chemistry chemical physics : PCCP, Vol. 24, Núm. 9, pp. 5323-5329
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Hydrogen Tunneling in Catalytic Hydrolysis and Alcoholysis of Silanes
Angewandte Chemie - International Edition, Vol. 61, Núm. 36
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Influence of the Nonprotein Amino Acid Mimosine in Peptide Conformational Propensities from Novel Amber Force Field Parameters
Journal of Physical Chemistry B, Vol. 126, Núm. 16, pp. 2959-2967
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Semi-empirical and linear-scaling DFT methods to characterize duplex DNA and G-quadruplexes in the presence of interacting small molecules
Physical Chemistry Chemical Physics
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Study of the DNA binding mechanism and in vitro activity against cancer cells of iron(iii) and aluminium(iii) kojic acid derivative complexes
Dalton Transactions
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The Wigner localization of interacting electrons in a one-dimensional harmonic potential
The Journal of chemical physics, Vol. 157, Núm. 17, pp. 174107
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Thymosin β4 Is an Endogenous Iron Chelator and Molecular Switcher of Ferroptosis
International Journal of Molecular Sciences, Vol. 23, Núm. 1
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Unravelling the binding affinity and selectivity of molybdenum(ii) phenanthroline complexes with DNA G-quadruplexes by using linear-scaling DFT studies. The important role of ancillary ligands
Physical Chemistry Chemical Physics, Vol. 24, Núm. 42, pp. 25918-25929
2021
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Enhancing the Photocatalytic Conversion of Pt(IV) Substrates by Flavoprotein Engineering
Journal of Physical Chemistry Letters, Vol. 12, Núm. 19, pp. 4504-4508
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Kojic acid derivatives as double face ligands for metal and phosphate ions.
Journal of Inorganic Biochemistry, Vol. 222