X. López

发表

Parameterization of semiempirical methods to treat nucleophilic attacks to biological phosphates: AM1/d parameters for phosphorus

D. York, X. López, 2003 .

Time-dependent density-functional approach for biological chromophores: the case of the green fluorescent protein.

Angel Rubio, Daniele Varsano, Miguel A L Marques, 2003, Physical review letters.

Optical absorption of the blue fluorescent protein: a first-principles study.

Angel Rubio, Xabier Lopez, Miguel A L Marques, 2005, Journal of the American Chemical Society.

Methane activation by alternant [N2O2]+ and [N2S2]+ cluster radical cations

X. López, J. M. Ugalde, Ewa N. Szlapa, 2019, International Journal of Mass Spectrometry.

Theoretical methods that help understanding the structure and reactivity of gas phase ions

D. York, X. López, J. M. Ugalde, 2005 .

A first-principles study of II–VI (II = Zn; VI = O, S, Se, Te) semiconductor nanostructures

Jesus M. Ugalde, Ivan Infante, Xabier Lopez, 2012 .

Comparative normal mode analysis of LFA-1 integrin I-domains.

Annick Dejaegere, Thomas Gaillard, Xabier Lopez, 2007, Journal of molecular biology.

Performance of PNOF6 for Hydrogen Abstraction Reactions.

X. López, J. M. Ugalde, F. Ruipérez, 2015, The journal of physical chemistry. A.

Endohedral stannaspherenes Mn@Sn12 and its dimer: ferromagnetic or antiferromagnetic?

X. López, J. M. Ugalde, J. M. Matxain, 2007, Chemphyschem : a European journal of chemical physics and physical chemistry.

A theoretical study of the principles regulating the specificity for Al(III) against Mg(II) in protein cavities.

X. López, J. M. Ugalde, J. M. Mercero, 2007, Journal of inorganic biochemistry.

Protein side chains facilitate Mg/Al exchange in model protein binding sites.

X. López, J. M. Ugalde, J. M. Mercero, 2007, Chemphyschem : a European journal of chemical physics and physical chemistry.

A study of the coordination shell of aluminum(III) and magnesium(II) in model protein environments: thermodynamics of the complex formation and metal exchange reactions.

X. López, J. M. Ugalde, J. M. Mercero, 2006, Journal of inorganic biochemistry.

The first solvation shell of aluminum (III) and magnesium (II) cations in a protein model environment

X. López, J. M. Ugalde, J. M. Matxain, 2004 .

Incremental binding free energies of aluminum (III) vs. magnesium (II) complexes

X. López, J. M. Ugalde, J. M. Matxain, 2003 .

The Electronic Structure of the Al3(-) Anion: Is it Aromatic?

X. López, J. M. Ugalde, J. M. Mercero, 2015, Chemistry.

Draft The Electron-pair Density Distribution of the 1 , 3 Π u Excited States of H 2

Euskal Herriko Unibertsitatea, X. López, J. M. Ugalde, 2016 .

The electron-pair density distribution of the 1,3Πu excited states of H2

X. López, J. M. Ugalde, J. M. Mercero, 2016, 1606.01821.

Influence of the Nonprotein Amino Acid Mimosine in Peptide Conformational Propensities from Novel Amber Force Field Parameters

X. López, D. de Sancho, A. Urriolabeitia, 2022, The journal of physical chemistry. B.

Model for a biexciton in a lateral quantum dot based on exact solutions for the Hookean H2 molecule. I. Theoretical aspects

X. López, J. M. Ugalde, A. Corella-Madueño, 2011 .

Quantitative evaluation of the catalytic activity of dendrimers with only one active center at the core: application to the nitroaldol (Henry) reaction.

Iñaki Morao, X. López, F. Cossío, 2004, Journal of the American Chemical Society.

On the Stereochemical Outcome of the Catalyzed and Uncatalyzed Cycloaddition Reaction between Activated Ketenes and Aldehydes to form cis- and trans-2-Oxetanones. An ab Initio Study

X. López, J. M. Ugalde, A. Arrieta, 1995 .

O ct 2 01 5 H 4 : A Challenging System For Natural Orbital Functional Approximations

X. López, Eloy Ramos‐Cordoba, E. Matito, 2015 .

Tuning the affinity of catechols and salicylic acids towards Al(iii): characterization of Al-chelator interactions.

X. López, M. Ramos, E. Matito, 2018, Dalton transactions.

Can aluminum, a non-redox metal, alter the thermodynamics of key biological redox processes? The DPPH-QH2 radical scavenging reaction as a test case.

X. López, J. Lanuza, Verònica Postils, 2021, Free radical biology & medicine.

Theoretical characterization of Al(III) binding to KSPVPKSPVEEKG: Insights into the propensity of aluminum to interact with key sequences for neurofilament formation.

X. López, D. de Sancho, Elena Formoso, 2020, Journal of inorganic biochemistry.

A theoretical evaluation of the pKa for twisted amides using density functional theory and dielectric continuum methods

X. López, J. M. Mercero, J. Mujika, 2003 .

Alkaline Hydrolysis of Amide Bonds: Effect of Bond Twist and Nitrogen Pyramidalization

M. Karplus, X. López, G. Blackburn, 2003 .

Synthesis of a novel diarylphosphinic acid: a distorted ground state mimic and transition state analogue for amide hydrolysis

M. Karplus, X. López, V. Gouverneur, 2001 .

An ab initio study on the mechanism of the alkene–isocyanate cycloaddition reaction to form β-lactams

X. López, J. M. Ugalde, A. Arrieta, 1993 .

On the accuracy of density functional theory for ion–molecule clusters. A case study of PLn+ clusters of the first and second row hydrides

X. López, J. M. Ugalde, F. Cossío, 1996 .

Theoretical methods that help understanding the structure and reactivity of gas phase ions

D. York, X. López, J. M. Ugalde, 2005 .

H4: A challenging system for natural orbital functional approximations.

X. López, Eloy Ramos‐Cordoba, E. Matito, 2015, The Journal of chemical physics.

Theoretical Study of the C2P Radical and (C2P)+ Species

X. López, J. M. Ugalde, C. Barrientos, 1994 .

G2 study of triplet [H4, Si, P]+ potential energy surface: Mechanism for reaction of P+ (3P) with silane

Elso M. Cruz, X. López, J. M. Ugalde, 1997, J. Comput. Chem..

Aufbau principle and singlet‐triplet gap in spherical Hooke atoms

X. López, J. M. Ugalde, Eloy Ramos‐Cordoba, 2022, International Journal of Quantum Chemistry.

On the dissociation energy of Ti(OH2)+. An MCSCF, CCSD(T), and DFT study

X. López, J. M. Ugalde, A. Irigoras, 1996 .

How is silicic acid transported in plants?

X. López, C. Exley, G. Guerriero, 2020, Silicon.

Exact exchange–correlation functional for the infinitely stretched hydrogen molecule

X. López, J. M. Ugalde, D. Casanova, 2016, Theoretical Chemistry Accounts.

Riboflavin as a bioorthogonal photocatalyst for the activation of a PtIV prodrug† †Electronic supplementary information (ESI) available: Details on the methods employed, photocatalysis studies in solution and in biological environments, DFT calculations. See DOI: 10.1039/c7sc01109a Click here for ad

X. López, F. López‐Gallego, L. Salassa, 2017, Chemical science.

Silicic acid: The omniscient molecule.

X. López, C. Exley, G. Guerriero, 2019, The Science of the total environment.

Aluminium in Biological Environments: A Computational Approach

X. López, D. Costa, J. M. Mercero, 2014, Computational and structural biotechnology journal.

Enhancing the Photocatalytic Conversion of Pt(IV) Substrates by Flavoprotein Engineering.

X. López, A. Cortajarena, L. Salassa, 2021, The journal of physical chemistry letters.

Solvent and Substituent Effects in the Periselectivity of the Staudinger Reaction between Ketenes and α,β-Unsaturated Imines. A Theoretical and Experimental Study

X. López, M. Arriortua, A. Arrieta, 1996 .

A semiempirical theoretical study on the formation of .beta.-lactams from ketenes and imines

X. López, F. Cossío, C. Palomo, 1993 .

Nucleophilic attack on phosphate diesters: a density functional study of in-line reactivity in dianionic, monoanionic, and neutral systems.

M. Karplus, D. York, X. López, 2006, The journal of physical chemistry. B.

Pseudorotation of natural and chemically modified biological phosphoranes: implications for RNA catalysis.

Brent A. Gregersen, D. York, X. López, 2004, Chemphyschem : a European journal of chemical physics and physical chemistry.

Theoretical evaluation of pK(a) in phosphoranes: implications for phosphate ester hydrolysis.

M. Karplus, X. López, M. Schaefer, 2002, Journal of the American Chemical Society.

Resonance structures of the amide bond: the advantages of planarity.

X. López, J. M. Matxain, L. Eriksson, 2006, Chemistry.

Transition structures for the reformatsky reaction. A theoretical (MNDO-PM3) study.

X. López, A. Arrieta, F. Cossío, 1993 .

Trans-stereoselectivity in the reaction between homophthalic anhydride and imines.

X. López, M. Arriortua, A. Arrieta, 2008, Organic letters.

Kinetic isotope effects on thio-substituted biological phosphoryl transfer reactions from density-functional theory.

D. York, X. López, Yun Liu, 2005, Chemical communications.

Aluminum (III) interactions with the side chains of aromatic aminoacids

X. López, J. M. Matxain, J. M. Mercero, 2002 .

Aluminum and its effect in the equilibrium between folded/unfolded conformation of NADH.

X. López, S. J. Grabowski, Elena Formoso, 2015, Journal of inorganic biochemistry.

Water-promoted hydrolysis of a highly twisted amide: rate acceleration caused by the twist of the amide bond.

X. López, J. M. Mercero, J. Mujika, 2005, Journal of the American Chemical Society.

Exact non-Born-Oppenheimer wave function for the Hooke-Calogero model of the H2 molecule

X. López, E. V. Ludeña, J. Ugalde, 2006 .

Computational Studies on the Binding Preferences of Molybdenum(II) Phenanthroline Complexes with Duplex DNA. The Important Role of the Ancillary Ligands.

A. Sánchez-González, X. López, M. J. Calhorda, 2020, Inorganic chemistry.

Thymosin β4 Is an Endogenous Iron Chelator and Molecular Switcher of Ferroptosis

X. López, A. Emwas, M. Piras, 2021, International journal of molecular sciences.

Mapping the affinity of aluminum(III) for biophosphates: interaction mode and binding affinity in 1 : 1 complexes.

X. López, N. B. Luque, E. Rezabal, 2014, Physical chemistry chemical physics : PCCP.

Aluminum speciation in biological environments. The deprotonation of free and aluminum bound citrate in aqueous solution.

X. López, J. Mujika, J. Ugalde, 2012, Physical chemistry chemical physics : PCCP.

New Insights on the Interaction of Phenanthroline Based Ligands and Metal Complexes and Polyoxometalates with Duplex DNA and G-Quadruplexes

A. Sánchez-González, X. López, N. Bandeira, 2021, Molecules.

Molecular dynamics simulation of bovine pancreatic ribonuclease A-CpA and transition state-like complexes.

D. York, X. López, J. M. Matxain, 2010, The journal of physical chemistry. B.

The interaction of aluminum with catecholamine-based neurotransmitters: can the formation of these species be considered a potential risk factor for neurodegenerative diseases?

X. López, M. Ramos, J. Lachowicz, 2019, Dalton transactions.

Non-Born-Oppenheimer electronic and nuclear densities for a Hooke-Calogero three-particle model: non-uniqueness of density-derived molecular structure.

X. López, E. V. Ludeña, L. Echevarria, 2012, The Journal of chemical physics.

Communications: Accurate description of atoms and molecules by natural orbital functional theory.

X. López, J. M. Matxain, M. Piris, 2010, The Journal of chemical physics.

Electron-pair density relaxation holes.

X. López, M. Piris, J. Ugalde, 2008, The Journal of chemical physics.

Metal self-assembly mimosine peptides with enhanced antimicrobial activity: towards a new generation of multitasking chelating agents.

X. López, G. Orrù, Z. Szewczuk, 2020, Dalton transactions.

Molecular dynamics simulations of iron- and aluminum-loaded serum transferrin: protonation of Tyr188 is necessary to prompt metal release.

X. López, B. Escribano, E. Akhmatskaya, 2012, Biochemistry.

Pro-oxidant activity of aluminum: promoting the Fenton reaction by reducing Fe(III) to Fe(II).

X. López, C. Exley, F. Ruipérez, 2012, Journal of inorganic biochemistry.

Modeling Surface Passivation of ZnS Quantum Dots

X. López, J. Azpiroz, I. Infante, 2012 .

The extended Koopmans' theorem: vertical ionization potentials from natural orbital functional theory.

X. López, J. M. Matxain, M. Piris, 2012, The Journal of chemical physics.

Theoretical Studies of Possible Processes for the Interstellar Production of Phosphorus Compounds: The Reaction of P+ with C3H2

X. López, C. Barrientos, F. Cossío, 1995 .

QCRNA 1.0: a database of quantum calculations for RNA catalysis.

Brent A. Gregersen, Timothy J. Giese, G. Karypis, 2006, Journal of molecular graphics & modelling.

Density functional study of the in-line mechanism of methanolysis of cyclic phosphate and thiophosphate esters in solution: insight into thio effects in RNA transesterification.

Brent A. Gregersen, D. York, X. López, 2005, The journal of physical chemistry. B.

Hybrid QM/MM study of thio effects in transphosphorylation reactions: the role of solvation.

Brent A. Gregersen, Darrin M York, Xabier Lopez, 2004, Journal of the American Chemical Society.

Hybrid QM/MM study of thio effects in transphosphorylation reactions.

Brent A. Gregersen, D. York, X. López, 2003, Journal of the American Chemical Society.

Theoretical studies on the hydrolysis of phosphate diesters in the gas phase, solution, and RNase A

M. Karplus, D. York, X. López, 2002 .

Flavin Bioorthogonal Photocatalysis Toward Platinum Substrates

X. López, C. Garino, F. Mancin, 2020 .

New Solids Based on B12N12 Fullerenes

X. López, J. M. Matxain, L. Eriksson, 2007 .

Toxic and Physiological Metal Uptake and Release by Human Serum Transferrin.

X. López, Jack Fuller, A. Alexandrova, 2020, Biophysical journal.

A QM/MM study of the complexes formed by aluminum and iron with serum transferrin at neutral and acidic pH.

X. López, S. Martí, V. Moliner, 2011, Journal of inorganic biochemistry.

Diradicals and diradicaloids in natural orbital functional theory.

X. López, J. M. Matxain, F. Ruipérez, 2011, Chemphyschem : a European journal of chemical physics and physical chemistry.

Flavin-mediated photoactivation of Pt(IV) anticancer complexes: computational insights on the catalytic mechanism.

X. López, L. Salassa, E. Sicilia, 2022, Physical chemistry chemical physics : PCCP.

Electron-Pair Distribution in Chemical Bond Formation.

X. López, M. Solà, M. Via-Nadal, 2018, The journal of physical chemistry. A.

What is the mechanism of formation of hydroxyaluminosilicates?

X. López, C. Exley, James Beardmore, 2016, Scientific Reports.

Few electron systems confined in Gaussian potential wells and connection to Hooke atoms

X. López, J. M. Matxain, J. M. Mercero, 2022, International Journal of Quantum Chemistry.

Exact non-born-oppenheimer wave functions for three-particle hookean systems with arbitrary masses

Jesus M. Ugalde, Eduardo V. Ludeña, Lorenzo Echevarria, 2006 .

Non-Born-Oppenheimer treatment of the H2 Hookean molecule.

X. López, E. V. Ludeña, J. Ugalde, 2005, The Journal of chemical physics.

The Wigner localization of interacting electrons in a one-dimensional harmonic potential.

J. Berger, X. López, J. M. Matxain, 2022, The Journal of chemical physics.

Atomistic molecular simulations of Aβ-Zn conformational ensembles

X. López, Julen Aduriz-Arrizabalaga, David De Sancho, 2023, bioRxiv.

Performance of the NOF-MP2 method in hydrogen abstraction reactions

X. López, M. Piris, 2019, Theoretical Chemistry Accounts.

Dispersion interactions within the Piris natural orbital functional theory: the helium dimer.

X. López, M. Piris, J. Ugalde, 2007, The Journal of chemical physics.

The intrapair electron correlation in natural orbital functional theory.

X. López, J. M. Matxain, M. Piris, 2013, The Journal of chemical physics.

The Bond Order of C2 from a Strictly N-Representable Natural Orbital Energy Functional Perspective.

Mario Piris, Xabier Lopez, X. López, 2016, Chemistry.

PNOF5 calculations based on the “thermodynamic fragment energy method”: CnH2n+2 (n = 1, 10) and (FH)n (n = 1, 8) as test cases

X. López, M. Piris, 2015, Theoretical Chemistry Accounts.

Communication: chemical bonding in carbon dimer isovalent series from the natural orbital functional theory perspective.

X. López, J. M. Matxain, F. Ruipérez, 2013, The Journal of chemical physics.

The one-electron picture in the Piris natural orbital functional 5 (PNOF5)

X. López, J. M. Matxain, M. Piris, 2013, Theoretical Chemistry Accounts.

Performance of PNOF5 Natural Orbital Functional for Radical Formation Reactions: Hydrogen Atom Abstraction and C-C and O-O Homolytic Bond Cleavage in Selected Molecules.

X. López, J. M. Matxain, F. Ruipérez, 2012, Journal of chemical theory and computation.

The nature of chemical bonds from PNOF5 calculations.

X. López, J. M. Matxain, J. Uranga, 2012, Chemphyschem : a European journal of chemical physics and physical chemistry.

sp3 Hybrid orbitals and ionization energies of methane from PNOF5

X. López, J. M. Matxain, J. M. Mercero, 2012 .

Homolytic molecular dissociation in natural orbital functional theory.

X. López, J. M. Matxain, F. Ruipérez, 2011, Physical chemistry chemical physics : PCCP.

A natural orbital functional for multiconfigurational states.

X. López, J. M. Matxain, F. Ruipérez, 2011, The Journal of chemical physics.

Extracular densities of the non-Born–Oppenheimer Hookean H2 molecule

X. López, J. Ugalde, Eduardo V. Ludeña, 2005 .

Communication: The role of the positivity N-representability conditions in natural orbital functional theory.

X. López, J. M. Matxain, M. Piris, 2010, The Journal of chemical physics.

Influence of the Nonprotein Amino Acid Mimosine in Peptide Conformational Propensities from Novel Amber Force Field Parameters

X. López, D. de Sancho, A. Urriolabeitia, 2021, The journal of physical chemistry. B.

The Coulomb Hole of the Ne Atom

X. López, M. Solà, Eloy Ramos‐Cordoba, 2017, ChemistryOpen.

Phosphorylation promotes Al(iii) binding to proteins: GEGEGSGG as a case study.

X. López, Elena Formoso, J. Mujika, 2016, Physical chemistry chemical physics : PCCP.

Pro-oxidant activity of aluminum: stabilization of the aluminum superoxide radical ion.

X. López, C. Exley, F. Ruipérez, 2011, The journal of physical chemistry. A.

Atomic and molecular bound ground states of the Yukawa potential

X. López, C. Sarasola, J. Ugalde, 1997 .

Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimer.

X. López, J. M. Matxain, L. Gagliardi, 2008, The Journal of chemical physics.

Can aluminum, a non-redox metal, alter the thermodynamics of key biological redox processes? The DPPH-QH 2 radical scavenging reaction as a test case.

X. López, J. Lanuza, Verònica Postils, 2021 .

Magnetic endohedral transition-metal-doped semiconducting-nanoclusters.

X. López, J. M. Matxain, J. M. Mercero, 2008, Chemistry.

Spin conserving natural orbital functional theory.

X. López, J. M. Matxain, M. Piris, 2009, The Journal of chemical physics.

Reaction mechanism of the acidic hydrolysis of highly twisted amides: Rate acceleration caused by the twist of the amide bond.

X. López, J. M. Mercero, Elena Formoso, 2006, The journal of physical chemistry. B.

A DFT/TDDFT study on the optoelectronic properties of the amine-capped magic (CdSe)13 nanocluster.

X. López, J. M. Matxain, J. Azpiroz, 2013, Physical chemistry chemical physics : PCCP.

Mechanistic Insights into Promoted Hydrolysis of Phosphoester Bonds by MoO2Cl2(DMF)2.

X. López, N. Bandeira, J. Lanuza, 2021, Inorganic chemistry.

Transition Energies and Emission Oscillator Strengths of Helium in Model Plasma Environments

X. López, C. Sarasola, J. Ugalde, 1997 .

Cholesterol-Ceramide Interactions in Phospholipid and Sphingolipid Bilayers As Observed by Positron Annihilation Lifetime Spectroscopy and Molecular Dynamics Simulations.

F. Goñi, X. López, A. Alonso, 2016, Langmuir : the ACS journal of surfaces and colloids.

Ceramide increases free volume voids in DPPC membranes

F. Goñi, X. López, A. Alonso, 2015 .

Semi-empirical and linear-scaling DFT methods to characterize duplex DNA and G-quadruplexes in the presence of interacting small molecules.

E. Artacho, X. López, A. Gil, 2022, Physical chemistry chemical physics : PCCP.

Learning to Model G-Quadruplexes: Current Methods and Perspectives.

X. López, A. Gil, Iker Ortiz de Luzuriaga, 2021, Annual review of biophysics.

Probing the Catalytically Active Species in POM-catalysed DNA-model Hydrolysis.

A. Sánchez-González, X. López, H. Miras, 2020, Chemistry.

Theoretical study of possible processes for the interstellar production of phosphorus compounds. Reaction of phosphorus(1+) with hydrogen sulfide

X. López, P. Redondo, C. Barrientos, 1993 .

Aluminum interaction with 2,3-diphosphoglyceric acid. A computational study

X. López, N. B. Luque, Elena Formoso, 2015 .

Design, synthesis, and functional evaluation of leukocyte function associated antigen-1 antagonists in early and late stages of cancer development.

R. Stote, X. López, D. Pantoja-Uceda, 2013, Journal of medicinal chemistry.

Natural orbital functional calculations of molecular polarizabilities and second hyperpolarizabilities. The hydrogen molecule as a test case

X. López, M. Nakano, B. Champagne, 2014 .

Thermally stable solids based on endohedrally doped ZnS clusters.

X. López, J. M. Matxain, M. Piris, 2009, Chemistry.

Unveiling the Catalytic Role of B-Block Histidine in the N-S Acyl Shift Step of Protein Splicing.

X. López, J I Mujika, X Lopez, 2017, The journal of physical chemistry. B.

Characterization of the P(+)L(N), Ion-Molecule Clusters of the First-Row and Second-Row Hydrides

X. López, F. Cossío, A. Irigoras, 1994 .

Markov state models from hierarchical density-based assignment.

X. López, D. de Sancho, I. Mitxelena, 2021, The Journal of chemical physics.

Modeling protein splicing: reaction pathway for C-terminal splice and intein scission.

Adrian J Mulholland, Xabier Lopez, X. López, 2009, The journal of physical chemistry. B.

Formation of the OOH(·) radical at steps of the boehmite surface and its inhibition by gallic acid: A theoretical study including DFT-based dynamics.

X. López, D. Costa, P. Marcus, 2013, Journal of inorganic biochemistry.

A reinterpretation of the nature of the Fermi hole.

X. López, E. V. Ludeña, G. Ramírez, 2004, The Journal of chemical physics.

A charge-scaling method to treat solvent in QM/MM simulations

M. Karplus, A. Dinner, X. López, 2003 .

Markov state models from hierarchical density-based assignment

X. López, D. de Sancho, I. Mitxelena, 2021, bioRxiv.

Solvent effects on the reaction coordinate of the hydrolysis of phosphates and sulfates: application of Hammond and anti-Hammond postulates to understand hydrolysis in solution.

M. Karplus, X. López, A. Dejaegere, 2001, Journal of the American Chemical Society.

Does phosphorylation increase the binding affinity of aluminum? A computational study on the aluminum interaction with serine and O-phosphoserine.

X. López, Elena Formoso, R. Grande-Aztatzi, 2019, Journal of inorganic biochemistry.

A computational study on interaction of aluminum with D-glucose 6-phosphate for various stoichiometries

X. López, Elena Formoso, 2017 .

Aluminum interaction with glutamate and α-ketoglutarate: a computational study.

X. López, J. Mujika, J. Ugalde, 2014, The journal of physical chemistry. B.

Mechanism of C-terminal intein cleavage in protein splicing from QM/MM molecular dynamics simulations.

Adrian J Mulholland, Xabier Lopez, X. López, 2012, Organic and biomolecular chemistry.

The structure and stability of biological metaphosphate, phosphate, and phosphorane compounds in the gas phase and in solution.

D. York, X. López, M. McGrath, 2004, Journal of the American Chemical Society.

Atomistic molecular simulations of Aβ-Zn conformational ensembles

X. López, D. de Sancho, Julen Aduriz-Arrizabalaga, 2023, bioRxiv.

Aluminum and Fenton reaction: how can the reaction be modulated by speciation? A computational study using citrate as a test case.

X. López, J. Mujika, G. Dalla Torre, 2018, Physical chemistry chemical physics : PCCP.

Photosensitization mechanism of Cu(ii) porphyrins.

X. López, J. M. Matxain, D. Casanova, 2017, Physical chemistry chemical physics : PCCP.

A DFT/TDDFT study on the optoelectronic properties of the amine-capped magic (CdSe)13 nanocluster.

X. López, J. M. Matxain, J. Azpiroz, 2013, Physical chemistry chemical physics : PCCP.

On the affinity regulation of the metal-ion-dependent adhesion sites in integrins.

Annick Dejaegere, Xabier Lopez, Roland H Stote, 2006, Journal of the American Chemical Society.

Formation of the OOH(·) radical at steps of the boehmite surface and its inhibition by gallic acid: A theoretical study including DFT-based dynamics.

X. López, D. Costa, P. Marcus, 2013, Journal of inorganic biochemistry.

Performance of PNOF5 Natural Orbital Functional for Radical Formation Reactions: Hydrogen Atom Abstraction and C-C and O-O Homolytic Bond Cleavage in Selected Molecules.

X. López, J. M. Matxain, F. Ruipérez, 2012, Journal of chemical theory and computation.

Natural orbital functional theory and reactivity studies of diradical rearrangements: ethylene torsion as a case study.

X. López, J. M. Matxain, F. Ruipérez, 2011, Chemphyschem : a European journal of chemical physics and physical chemistry.

Complete basis set limit extrapolation calculations with PNOF3

X. López, J. M. Matxain, M. Piris, 2010 .

Mechanism of Alkaline Hydrolysis of Cyclic and Acyclic Sulfates: An ab Initio Study with Solvation Correction

M. Karplus, X. López, A. Dejaegere, 1999 .