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List of works by Jon M Matxain

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

scientific article published on 28 May 2013

A computational study of radical initiated protein backbone homolytic dissociation on all natural amino acids

scientific article published on 2 November 2016

A computational study on the intriguing mechanisms of the gas-phase thermal activation of methane by bare [Ni(H)(OH)]+

scientific article published on 03 February 2012

A natural orbital functional for multiconfigurational states.

scientific article published in April 2011

Aromatic diselenide crosslinkers to enhance the reprocessability and self-healing of polyurethane thermosets

article published in 2017

Breaking Bonds and Forming Nanographene Diradicals with Pressure

scientific article published on 18 October 2017

CdS nanoclusters doped with divalent atoms

scientific article published on 08 June 2014

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

scientific article published in September 2010

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

scientific article published in April 2013

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

scientific article published on 01 January 2010

Computational study of Be2 using Piris natural orbital functionals ⬇️

scientific article published on September 1, 2012

Computational study on the attack of ·OH radicals on aromatic amino acids

scientific article published on 27 March 2013

Design of new disulfide-based organic compounds for the improvement of self-healing materials.

scientific article

Diradicals and Diradicaloids in Natural Orbital Functional Theory

scientific article published on 05 April 2011

Diselenide Bonds as an Alternative to Outperform the Efficiency of Disulfides in Self-Healing Materials

scientific article published on 19 March 2019

Doped aluminum cluster anions: size matters.

scientific article published on 5 June 2014

Effect of Molecular Structure in the Chain Mobility of Dichalcogenide-Based Polymers with Self-Healing Capacity

scientific article published on 29 November 2019

Electronic Excitation Energies of ZniOiClusters

scientific article published on 01 August 2003

Electronic excitation energies of ZniSinanoparticles

scientific article published on 28 July 2006

Endohedral Stannaspherenes Mn@Sn12 and its Dimer: Ferromagnetic or Antiferromagnetic?

scientific article published on 01 October 2007

Erratum: “Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimer” [J. Chem. Phys. 128, 194315 (2008)]

scholarly article by Jon M Matxain et al published 7 April 2010 in Journal of Chemical Physics

Evidence of high *OH radical quenching efficiency by vitamin B6.

scientific article published in July 2009

Homolytic molecular dissociation in natural orbital functional theory

scientific article published on 09 September 2011

Magnetic Endohedral Transition-Metal-Doped Semiconduncting-Nanoclusters

scientific article published on 01 January 2008

Mechanism of Photoinduced Decomposition of Ketoprofen

scientific article published on 21 March 2007

Metal ion dependent adhesion sites in integrins: a combined DFT and QMC study on Mn2+.

scientific article published on 3 July 2007

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

scientific article

Mono- and multidecker sandwich-like complexes of the tetraazacyclobutadiene aromatic ring.

scientific article published in October 2004

Natural Orbital Functional Theory and Reactivity Studies of Diradical Rearrangements: Ethylene Torsion as a Case Study

scientific article published on 27 May 2011

Oxidation of Acid, Base and Amide Side Chain Amino Acid Derivatives via Hydroxyl Radical

scientific article published on 20 April 2018

Performance of PNOF3 for reactivity studies: X[BO] and X[CN] isomerization reactions (X = H, Li) as a case study

scientific article published on 20 May 2010

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

scientific article published on 23 July 2012

Photosensitization mechanism of Cu(ii) porphyrins

scientific article published on 21 July 2017

Piris natural orbital functional study of the dissociation of the radical helium dimer

scientific article published on 01 July 2008

Plasmonic Resonances in the Al13– Cluster: Quantification and Origin of Exciton Collectivity

scientific article published on 2 June 2016

Quantum Chemical Study of the Reaction between Ni+ and H2S

scientific article published on 01 October 2010

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

scientific article published on 01 May 2008

Quantum chemical assessment of the binding energy of CuO+.

scientific article published in February 2011

Quantum chemical study of the reactions between Pd+/Pt+ and H2O/H2S.

scientific article published on 22 May 2013

Reply to "Comment on 'Chirality-Induced Electron Spin Polarization and Enantiospecific Response in Solid-State Cross-Polarization Nuclear Magnetic Resonance'"

scientific article published on 28 May 2019

Sandwich Complexes Based on the “All-Metal” Al42− Aromatic Ring

scientific article published on 01 June 2006

Sandwich Complexes of the Metalloaromatic η3-Al3R3Ligand

scientific article published on 01 May 2009

Self-assembling endohedrally doped CdS nanoclusters: new porous solid phases of CdS

scientific article published on 08 June 2012

Spin conserving natural orbital functional theory

scientific article published on 01 July 2009

Structural and optical properties of the naked and passivated Al5Au5 bimetallic nanoclusters.

scientific article

Structure and Properties of ZnS Nanoclusters

scientific article published on 01 February 2005

Sulfenamides as Building Blocks for Efficient Disulfide-Based Self-Healing Materials. A Quantum Chemical Study.

scientific article published on 6 March 2018

The Nature of Chemical Bonds from PNOF5 Calculations

scientific article published on 21 May 2012

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

scientific article

The intrapair electron correlation in natural orbital functional theory

scientific article published on 01 December 2013

The natural orbital functional theory of the bonding in Cr2, Mo2 and W2.

scientific article published on 21 December 2012

The role of CT excitations in PDI aggregates

scientific article published on 09 July 2020

The role of non-covalent interactions in the self-healing mechanism of disulfide-based polymers

scientific article published on 01 July 2017

Theoretical Study of the Antioxidant Properties of Pyridoxine

scientific article published on 01 December 2006

Theoretical Study of the Reaction of Vitamin B6 with1O2

scientific article published on 01 January 2007

Theoretical study of the pH-dependent antioxidant properties of vitamin C.

scientific article published on 8 June 2012

Thermally Stable Solids Based on Endohedrally Doped ZnS Clusters

scientific article published on 01 January 2009

pH-Dependent electronic and spectroscopic properties of pyridoxine (Vitamin B6).

scientific article published in August 2006

·OH Oxidation Toward S- and OH-Containing Amino Acids

scientific article published on 20 November 2015

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