Kimika Teorikoa

@article{Mattioni2024,

title = {Vibronic effects on the quantum tunnelling of magnetisation in Kramers single-molecule magnets},

author = {Andrea Mattioni and Jakob K. Staab and William J. A. Blackmore and Daniel Reta and Jake Iles-Smith and Ahsan Nazir and Nicholas F. Chilton},

doi = {10.1038/s41467-023-44486-3},

issn = {2041-1723},

year  = {2024},

date = {2024-12-00},

journal = {Nat Commun},

volume = {15},

number = {1},

publisher = {Springer Science and Business Media LLC},

abstract = {AbstractSingle-molecule magnets are among the most promising platforms for achieving molecular-scale data storage and processing. Their magnetisation dynamics are determined by the interplay between electronic and vibrational degrees of freedom, which can couple coherently, leading to complex vibronic dynamics. Building on an ab initio description of the electronic and vibrational Hamiltonians, we formulate a non-perturbative vibronic model of the low-energy magnetic degrees of freedom in monometallic single-molecule magnets. Describing their low-temperature magnetism in terms of magnetic polarons, we are able to quantify the vibronic contribution to the quantum tunnelling of the magnetisation, a process that is commonly assumed to be independent of spin-phonon coupling. We find that the formation of magnetic polarons lowers the tunnelling probability in both amorphous and crystalline systems by stabilising the low-lying spin states. This work, thus, shows that spin-phonon coupling subtly influences magnetic relaxation in single-molecule magnets even at extremely low temperatures where no vibrational excitations are present.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Nakahata2024,

title = {Gold‐Promoted Biocompatible Selenium Arylation of Small Molecules, Peptides and Proteins},

author = {Douglas H. Nakahata and Ioannis Kanavos and Maria Zubiria‐Ulacia and Alex Inague and Luca Salassa and Ryszard Lobinski and Sayuri Miyamoto and Jon Mattin Matxain and Luisa Ronga and Raphael E. F. de Paiva},

doi = {10.1002/chem.202304050},

issn = {1521-3765},

year  = {2024},

date = {2024-03-12},

journal = {Chemistry A European J},

volume = {30},

number = {15},

publisher = {Wiley},

abstract = {AbstractA low pKa (5.2), high polarizable volume (3.8 Å), and proneness to oxidation under ambient conditions make selenocysteine (Sec, U) a unique, natural reactive handle present in most organisms across all domains of life. Sec modification still has untapped potential for site‐selective protein modification and probing. Herein we demonstrate the use of a cyclometalated gold(III) compound, [Au(bnpy)Cl2], in the arylation of diselenides of biological significance, with a scope covering small molecule models, peptides, and proteins using a combination of multinuclear NMR (including 77Se NMR), and LC–MS. Diphenyl diselenide (Ph−Se)2 and selenocystine, (Sec)2, were used for reaction optimization. This approach allowed us to demonstrate that an excess of diselenide (Au/Se−Se) and an increasing water percentage in the reaction media enhance both the conversion and kinetics of the C−Se coupling reaction, a combination that makes the reaction biocompatible. The C−Se coupling reaction was also shown to happen for the diselenide analogue of the cyclic peptide vasopressin ((Se−Se)‐AVP), and the Bos taurus glutathione peroxidase (GPx1) enzyme in ammonium acetate (2 mM, pH=7.0). The reaction mechanism, studied by DFT revealed a redox‐based mechanism where the C−Se coupling is enabled by the reductive elimination of the cyclometalated Au(III) species into Au(I).},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Lew-Yee2024,

title = {Excited States by Coupling Piris Natural Orbital Functionals with the Extended Random-Phase Approximation},

author = {Juan Felipe Huan Lew-Yee and Iván Alejandro Bonfil-Rivera and Mario Piris and Jorge M. del Campo},

doi = {10.1021/acs.jctc.3c01194},

issn = {1549-9626},

year  = {2024},

date = {2024-03-12},

journal = {J. Chem. Theory Comput.},

volume = {20},

number = {5},

pages = {2140--2151},

publisher = {American Chemical Society (ACS)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RiveroSantamaría2024,

title = {Time evolution of natural orbitals in \textit{ab initio} molecular dynamics},

author = {Alejandro Rivero-Santamaría and Mario Piris},

doi = {10.1063/5.0188491},

issn = {1089-7690},

year  = {2024},

date = {2024-02-21},

urldate = {2024-02-21},

journal = {J. Chem. Phys.},

volume = {160},

number = {7},

publisher = {AIP Publishing},

abstract = {<jats:p>This work combines for the first time ab initio molecular dynamics (AIMD) within the Born–Oppenheimer approximation with a global natural orbital functional (GNOF), an approximate functional of the one-particle reduced density matrix. The most prominent feature of GNOF-AIMD is its ability to display the real-time evolution of natural orbitals, providing detailed information on the time-dependent electronic structure of complex systems and processes, including reactive collisions. The quartet ground-state reaction N(4S) + H2(1Σ) → NH(3Σ) + H(2S) is taken as a validation test. Collision energy influences on integral cross sections for different initial rovibrational states of H2 and rotational-state distributions of the NH product are discussed, showing a good agreement with previous high-quality theoretical results.</jats:p>},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Gholami2024,

title = {Theoretical Insights into Bifurcated Intramolecular Dihydrogen Bonds},

author = {Samira Gholami and Mohammad Aarabi and Sławomir J. Grabowski},

doi = {10.1002/cphc.202300849},

issn = {1439-7641},

year  = {2024},

date = {2024-02-16},

journal = {ChemPhysChem},

volume = {25},

number = {4},

publisher = {Wiley},

abstract = {AbstractTwo‐ring intramolecular π‐electron delocalization assisted dihydrogen bonds existing in (1Z,4Z)‐1,4‐dipentene‐3‐bora‐1,5‐diol and its symmetrically substituted derivatives have been analysed here since the MP2/6‐311++G(d,p) calculations on these systems were performed. The influence of the coexistence of two intramolecular dihydrogen bonded rings in these molecular structures on properties of intramolecular dihydrogen bonds as well as on the π‐electron delocalization within these rings was investigated. The comparison with corresponding structures of typical two‐ring, so‐called resonance‐assisted, RAHB, systems was performed. The results of calculations show that such rings′ coexistence leads to the weakening of dihydrogen bonds, similarly as for the typical two‐ring RAHB systems. The Quantum Theory of ‘‘Atoms in Molecules’’ (QTAIM) was also applied here to get more details about the nature of dihydrogen bonds. Correlations between dihydrogen bond strength measures and other energetic, geometrical and topological parameters were also analysed. It was found that characteristics of bond critical points as well as of ring critical points are useful to estimate the strength of intramolecular dihydrogen bonds in two‐ring dihydrogen bonded systems discussed here. The Natural Bond Orbital, NBO, approach parameters are also discussed as useful ones to describe properties of dihydrogen bonded systems.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Ugartemendia2024,

title = {Deposited PtGe Clusters as Active and Durable Catalysts for CO Oxidation**},

author = {Andoni Ugartemendia and Jose M. Mercero and Abel de Cózar and Marko M. Melander and Jaakko Akola and Elisa Jimenez‐Izal},

doi = {10.1002/cctc.202301137},

issn = {1867-3899},

year  = {2024},

date = {2024-02-08},

journal = {ChemCatChem},

volume = {16},

number = {3},

publisher = {Wiley},

abstract = {AbstractControl of CO emissions raises serious environmental concerns in the current chemical industry, as well as in nascent technologies based on hydrogen such as electrolyzers and fuel cells. As for now, Pt remains one of the state‐of‐the‐art catalysts for the CO oxidation reaction, but unfortunately, it suffers from CO self‐poisoning. Recently, Pt−Ge alloys were proposed to be an excellent alternative to reduce CO poisoning. This work investigates the impact of Ge content on the CO oxidation kinetics of Pt4Gen subnanoclusters supported on MgO. A Ge concentration dependence of the reaction kinetics is found due to a strong synergy between Pt and Ge. Pt−Ge nanoalloys act as a bifunctional catalyst by displaying dual adsorption sites; i. e., CO is adsorbed on Pt whereas oxygen binds to Ge, forming an alternative oxygen source GeOx. Besides, Ge alloying modifies the electronic structure of Pt (ligand effects) and reduces the affinity to CO. In this way, the competition between CO and O2 adsorption and the overbinding of CO is alleviated, achieving a CO poisoning‐free kinetic regime. Our calculations suggest that Pt4Ge3 is the optimal catalyst, evidencing that alloying composition is a parameter of extreme importance in nanocatalyst design. The work relies on global optimization search techniques to determine the accessibility of multiple structures at different conditions, mechanistic studies and microkinetic modeling.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Xu2023,

title = {All-Purpose Measure of Electron Correlation for Multireference Diagnostics},

author = {Xiang Xu and Luis Soriano-Agueda and Xabier López and Eloy Ramos-Cordoba and Eduard Matito},

doi = {10.1021/acs.jctc.3c01073},

issn = {1549-9626},

year  = {2024},

date = {2024-01-23},

journal = {J. Chem. Theory Comput.},

volume = {20},

number = {2},

pages = {721--727},

publisher = {American Chemical Society (ACS)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{AhmadShah2024,

title = {An integrated experimental and theoretical approach to probe Cr(vi) uptake using decorated halloysite nanotubes for efficient water treatment},

author = {Syed Nadeem Ahmad Shah and Sonia Zulfiqar and Fernando Ruipérez and Muhammad Rafique and Mudassir Iqbal and Michael J. Forrester and Muhammad Ilyas Sarwar (Late) and Eric W. Cochran},

doi = {10.1039/d3ra07675j},

issn = {2046-2069},

year  = {2024},

date = {2024-01-17},

journal = {RSC Adv.},

volume = {14},

number = {5},

pages = {2947--2960},

publisher = {Royal Society of Chemistry (RSC)},

abstract = {Halloysite nanotubes (HNTs) were surface functionalized using four distinct chemical moieties (amidoxime, hydrazone, ethylenediamine (EDA), and diethylenetriamine (DETA)), producing modified HNTs (H1–H4) capable of binding with Cr(vi) ions.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Teotonico2024,

title = {A combined computational and experimental study of metathesis and nucleophile-mediated exchange mechanisms in boronic ester-containing vitrimers},

author = {Jacopo Teotonico and Daniele Mantione and Laura Ballester-Bayarri and Marta Ximenis and Haritz Sardon and Nicholas Ballard and Fernando Ruipérez},

doi = {10.1039/d3py01047c},

issn = {1759-9962},

year  = {2024},

date = {2024-01-16},

journal = {Polym. Chem.},

volume = {15},

number = {3},

pages = {181--192},

publisher = {Royal Society of Chemistry (RSC)},

abstract = {The mechanism of bond exchange in boronic-ester containing vitrimers is shown to occur by either direct metathesis or a nucleophile mediated mechanism, which can be used advantageously to give orders of magnitude increase in exchange dynamics.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Matxain2023,

title = {Hydrogen Tunneling in Stoichiometric and Catalytic Reactions involving Transition Metals},

author = {Jon M. Matxain and Miguel A. Huertos},

doi = {10.1002/cctc.202300962},

issn = {1867-3899},

year  = {2023},

date = {2023-12-19},

journal = {ChemCatChem},

volume = {15},

number = {24},

publisher = {Wiley},

abstract = {AbstractHydrogen tunneling is a type of quantum tunneling in which a hydrogen atom passes through a potential barrier without reaching the transition state governed by classical mechanics. The participation of hydrogen tunneling in a chemical reaction (stoichiometric or catalytic) can result in the formation of products that without this phenomenon would be impossible to achieve or would be formed in a very slow way. This concept paper aims to review some of the most representative examples of transition‐metal mediated chemical reactions involving hydrogen tunneling. The experimental tools to determine the possibility of the participation of quantum tunneling in a chemical reaction are presented. In addition, the theoretical methods that have been developed to calculate the effect of quantum tunneling on chemical reactions are discussed. Finally, from a personal perspective, the steps to be taken in order to predict and implement this phenomenon are proposed.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Martinez-Martin2023b,

title = {Titin domains with reduced core hydrophobicity cause dilated cardiomyopathy},

author = {Ines Martinez-Martin and Audrey Crousilles and Juan Pablo Ochoa and Diana Velazquez-Carreras and Simon A. Mortensen and Elias Herrero-Galan and Javier Delgado and Fernando Dominguez and Pablo Garcia-Pavia and David de Sancho and Matthias Wilmanns and Jorge Alegre-Cebollada},

doi = {10.1016/j.celrep.2023.113490},

issn = {2211-1247},

year  = {2023},

date = {2023-12-00},

journal = {Cell Reports},

volume = {42},

number = {12},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Aarabi2023,

title = {Double Centrosymmetric Si···π Tetrel Bonds as New Synthons─Evidence from Crystal Structures and DFT Calculations},

author = {Mohammad Aarabi and Samira Gholami and Sławomir J. Grabowski},

doi = {10.1021/acs.jpca.3c06514},

issn = {1520-5215},

year  = {2023},

date = {2023-11-30},

journal = {J. Phys. Chem. A},

volume = {127},

number = {47},

pages = {9995--10007},

publisher = {American Chemical Society (ACS)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Lap2023,

title = {Bio-Based Polyhydroxyanthraquinones as High-Voltage Organic Electrode Materials for Batteries},

author = {Tijs Lap and Nicolas Goujon and Daniele Mantione and Fernando Ruipérez and David Mecerreyes},

doi = {10.1021/acsapm.3c01616},

issn = {2637-6105},

year  = {2023},

date = {2023-11-10},

journal = {ACS Appl. Polym. Mater.},

volume = {5},

number = {11},

pages = {9128--9137},

publisher = {American Chemical Society (ACS)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Nabi2023,

title = {Accurate and Efficient Spin–Phonon Coupling and Spin Dynamics Calculations for Molecular Solids},

author = {Rizwan Nabi and Jakob K. Staab and Andrea Mattioni and Jon G. C. Kragskow and Daniel Reta and Jonathan M. Skelton and Nicholas F. Chilton},

doi = {10.1021/jacs.3c06015},

issn = {1520-5126},

year  = {2023},

date = {2023-11-02},

journal = {J. Am. Chem. Soc.},

publisher = {American Chemical Society (ACS)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Prieto-Pascual2023,

title = {Air-Stable 14-Electron Rhodium(III) Complexes Bearing Si,N Ligands as Catalysts in Hydrolysis of Silanes},

author = {Unai Prieto-Pascual and Iñigo V. Alli and Itxaso Bustos and Iñigo J. Vitorica-Yrezabal and Jon M. Matxain and Zoraida Freixa and Miguel A. Huertos},

doi = {10.1021/acs.organomet.3c00324},

issn = {1520-6041},

year  = {2023},

date = {2023-10-23},

journal = {Organometallics},

volume = {42},

number = {20},

pages = {2991--2998},

publisher = {American Chemical Society (ACS)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Aduriz-Arrizabalaga2023,

title = {Rules governing metal coordination in Aβ–Zn(ii) complex models from quantum mechanical calculations},

author = {Julen Aduriz-Arrizabalaga and Jose M. Mercero and David De Sancho and Xabier Lopez},

doi = {10.1039/d3cp02070c},

issn = {1463-9084},

year  = {2023},

date = {2023-10-18},

journal = {Phys. Chem. Chem. Phys.},

volume = {25},

number = {40},

pages = {27618--27627},

publisher = {Royal Society of Chemistry (RSC)},

abstract = {QM cluster calculations explain the tendency found in the PDB of Aβ–Zn(ii) complexes to be arranged in tetrahedral coordination shells with Zn(ii) interacting with mixed His and Glu/Asp residues.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Hamzehlou2023,

title = {Shedding light on the microstructural differences of polymer latexes synthesized from bio-based and oil-based C8 acrylate isomers},

author = {Shaghayegh Hamzehlou and Aitor Barquero and Amaia Agirre and Fernando Ruipérez and Jose Ramon Leiza},

doi = {10.1016/j.eurpolymj.2023.112410},

issn = {0014-3057},

year  = {2023},

date = {2023-10-00},

journal = {European Polymer Journal},

volume = {198},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Grabowski2023b,

title = {C–H⋯C hydrogen bond and alkali metal C⋯Z⋯C (Z = Li, Na, K) analogues – \textit{N}-heterocyclic carbenes in coordination spheres of protons and alkali metal cations: crystal structures and theoretical analysis},

author = {Sławomir J. Grabowski},

doi = {10.1039/d3ce00522d},

issn = {1466-8033},

year  = {2023},

date = {2023-08-14},

journal = {CrystEngComm},

volume = {25},

number = {32},

pages = {4550--4561},

publisher = {Royal Society of Chemistry (RSC)},

abstract = {A Cambridge Structural Database, CSD, search was performed to find structures where a proton or an alkali metal cation is a coordination centre that interacts with N-heterocyclic carbene, NHC, ligands.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Grabowski2023,

title = {Ga···C Triel Bonds—Why They Are Not Strong Enough to Change Trigonal Configuration into Tetrahedral One: DFT Calculations on Dimers That Occur in Crystal Structures},

author = {Sławomir J. Grabowski},

doi = {10.3390/ijms241512212},

issn = {1422-0067},

year  = {2023},

date = {2023-08-00},

journal = {IJMS},

volume = {24},

number = {15},

publisher = {MDPI AG},

abstract = {Structures characterized by the trigonal coordination of the gallium center that interacts with electron rich carbon sites are described. These interactions may be classified as Ga···C triel bonds. Their properties are analyzed in this study since these interactions may be important in numerous chemical processes including catalytical activities; additionally, geometrical parameters of corresponding species are described. The Ga···C triel bonds discussed here, categorized also as the π-hole bonds, do not change the trigonal configuration of the gallium center into the tetrahedral one despite total interactions in dimers being strong; however, the main contribution to the stabilization of corresponding structures comes from the electrostatic forces. The systems analyzed theoretically here come from crystal structures since the Cambridge Structural Database, CSD, search was performed to find structures where the gallium center linked to CC bonds of Lewis base units occurs. The majority structures found in CSD are characterized by parallel, stacking-like arrangements of species containing the Ga-centers. The theoretical results show that interactions within dimers are not classified as the three-centers links as in a case of typical hydrogen bonds and numerous other interactions. The total interactions in dimers analyzed here consist of several local intermolecular atom–atom interactions; these are mainly the Ga···C links. The DFT results are supported in this study by calculations with the use of the quantum theory of atoms in molecules, QTAIM, the natural bond orbital, NBO, and the energy decomposition analysis, EDA, approaches.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Azpitarte2023,

title = {One‐ and Two‐Electron Reductions in MiniSOG and their Implication in Catalysis**},

author = {Oksana Azpitarte and Ane Zudaire and Jon Uranga and Xabier Lopez and Luca Salassa and Elena Formoso and Elixabete Rezabal},

doi = {10.1002/cphc.202300091},

issn = {1439-7641},

year  = {2023},

date = {2023-08-00},

journal = {ChemPhysChem},

volume = {24},

number = {15},

publisher = {Wiley},

abstract = {AbstractThe unconventional bioorthogonal catalytic activation of anticancer metal complexes by flavin and flavoproteins photocatalysis has been reported recently. The reactivity is based on a two‐electron redox reaction of the photoactivated flavin. Furthermore, when it comes to flavoproteins, we recently reported that site mutagenesis can modulate and improve this catalytic activity in the mini Singlet Oxygen Generator protein (SOG). In this paper, we analyze the reductive half‐reaction in different miniSOG environments by means of density functional theory. We report that the redox properties of flavin and the resulting reactivity of miniSOG is modulated by specific mutations, which is in line with the experimental results in the literature. This modulation can be attributed to the fundamental physicochemical properties of the system, specifically (i) the competition of single and double reduction of the flavin and (ii) the probability of electron transfer from the protein to the flavin. These factors are ultimately linked to the stability of flavin‘s electron‐accepting orbitals in different coordination modes.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Dalmau2023,

title = {Fluorescence Amplification of Unsaturated Oxazolones Using Palladium: Photophysical and Computational Studies},

author = {David Dalmau and Olga Crespo and Jon M. Matxain and Esteban P. Urriolabeitia},

doi = {10.1021/acs.inorgchem.3c00601},

issn = {1520-510X},

year  = {2023},

date = {2023-06-26},

journal = {Inorg. Chem.},

volume = {62},

number = {25},

pages = {9792--9806},

publisher = {American Chemical Society (ACS)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Medina2023,

title = {Long-lasting XUV activation of helium nanodroplets for avalanche ionization},

author = {C Medina and A Ø Lægdsmand and L Ben Ltaief and Z Hoque and A H Roos and L Jurkovičová and O Hort and O Finke and M Albrecht and J Nejdl and F Stienkemeier and J Andreasson and E Klimešová and M Krikunova and A Heidenreich and M Mudrich},

doi = {10.1088/1367-2630/acd5f6},

issn = {1367-2630},

year  = {2023},

date = {2023-05-01},

journal = {New J. Phys.},

volume = {25},

number = {5},

publisher = {IOP Publishing},

abstract = {Abstract

               We study the dynamics of avalanche ionization of pure helium nanodroplets activated by a weak extreme-ultraviolet (XUV) pulse and driven by an intense near-infrared (NIR) pulse. In addition to a transient enhancement of ignition of a nanoplasma at short delay times 

                     

                     

                        

                           ∼

                        

                        200

                     

                     

                   fs, long-term activation of the nanodroplets lasting up to a few nanoseconds is observed. Molecular dynamics simulations suggest that the short-term activation is caused by the injection of seed electrons into the droplets by XUV photoemission. Long-term activation appears due to electrons remaining loosely bound to photoions which form stable ‘snowball’ structures in the droplets. Thus, we show that XUV irradiation can induce long-lasting changes of the strong-field optical properties of nanoparticles, potentially opening new routes to controlling avalanche-ionization phenomena in nanostructures and condensed-phase systems.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Martinez-Martin2023,

title = {Structural basis of domain destabilization by dilated-cardiomyopathy-causing missense mutations in titin},

author = {Ines Martinez-Martin and Audrey Crousilles and Elias Herrero-Galan and Diana Velazquez-Carreras and Simon A. Mortensen and Juan Pablo Ochoa and Pablo Garcia-Pavia and David de Sancho and Matthias Wilmanns and Jorge Alegre-Cebollada},

doi = {10.1016/j.bpj.2022.11.1077},

issn = {0006-3495},

year  = {2023},

date = {2023-02-00},

journal = {Biophysical Journal},

volume = {122},

number = {3},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Silva-Brea2023b,

title = {Entropy-enthalpy interplay in aluminum bound neurofilaments},

author = {David Silva-Brea and David de Sancho and Xabier Lopez},

doi = {10.1016/j.bpj.2022.11.1221},

issn = {0006-3495},

year  = {2023},

date = {2023-02-00},

journal = {Biophysical Journal},

volume = {122},

number = {3},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN3,

title = {Aufbau principle and singlet-triplet gap in spherical Hooke atoms},

author = {X. Telleria-Allika and J. M. Ugalde and E. Matito and E. Ramos-Cordoba and M. Rodriuez-Mayorga and X. Lopez},

url = {<Go to ISI>://WOS:000867834000001},

doi = {10.1002/qua.27019},

issn = {0020-7608},

year  = {2023},

date = {2023-01-01},

journal = {International Journal of Quantum Chemistry},

volume = {123},

number = {3},

note = {Telleria-Allika, Xabier Ugalde, Jesus M. Matito, Eduard Ramos-Cordoba, Eloy Rodriguez-Mayorga, Mauricio Lopez, Xabier 

Lopez, Xabier/G-5690-2015; Ugalde, Jesus/M-2771-2014; Matito, Eduard/A-6532-2009; Ramos Cordoba, Eloy/D-2830-2013 

Lopez, Xabier/0000-0002-2711-3588; Ugalde, Jesus/0000-0001-8980-9751; Matito, Eduard/0000-0001-6895-4562; Ramos Cordoba, Eloy/0000-0002-6558-7821 

1097-461x},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN2,

title = {Few electron systems confined in Gaussian potential wells and connection to Hooke atoms},

author = {X. Telleria-Allika and J. M. Mercero and J. M. Ugalde and X. Lopez and J. M. Matxain},

url = {<Go to ISI>://WOS:000882059200001},

doi = {10.1002/qua.27043},

issn = {0020-7608},

year  = {2023},

date = {2023-01-01},

journal = {International Journal of Quantum Chemistry},

volume = {123},

number = {5},

note = {Telleria-Allika, Xabier Mercero, Jose M. Ugalde, Jesus M. Lopez, Xabier Matxain, Jon M. 

Lopez, Xabier/G-5690-2015; Ugalde, Jesus/M-2771-2014; Matxain, Jon M./J-8184-2014; Mercero, Jose M./E-6828-2010 

Lopez, Xabier/0000-0002-2711-3588; Ugalde, Jesus/0000-0001-8980-9751; Matxain, Jon M./0000-0002-6342-0649; Mercero, Jose M./0000-0003-4857-6685 

1097-461x},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN434,

title = {Rigidified Bis(sulfonyl)ethylenes as Effective Michael Acceptors for Asymmetric Catalysis: Application to the Enantioselective Synthesis of Quaternary Hydantoins},

author = {L. Villaescusa and I. Hernandez and L. Azcune and A. Rudi and J. M. Mercero and A. Landa and M. Oiarbide and C. Palomo},

url = {<Go to ISI>://WOS:000918160100001},

doi = {10.1021/acs.joc.2c02403},

issn = {0022-3263},

year  = {2023},

date = {2023-01-01},

journal = {Journal of Organic Chemistry},

note = {Villaescusa, Leire Hernandez, Iker Azcune, Laura Rudi, Ainhoa Mercero, Jose M. Landa, Aitor Oiarbide, Mikel Palomo, Claudio 

Landa, Aitor/AAA-5922-2019; Palomo, Claudio/E-6993-2018 

Landa, Aitor/0000-0001-8574-8568; Palomo, Claudio/0000-0001-9809-2799; Villaescusa, Leire/0000-0002-4096-4459; Oiarbide, Mikel/0000-0003-0362-0136 

1520-6904},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN284,

title = {Outstanding improvement in removing the delocalization error by global natural orbital functional},

author = {J. F. H. Lew-Yee and M. Piris and J. M. Campo},

url = {<Go to ISI>://WOS:000939773200005},

doi = {10.1063/5.0137378},

issn = {0021-9606},

year  = {2023},

date = {2023-01-01},

journal = {Journal of Chemical Physics},

volume = {158},

number = {8},

note = {Lew-Yee, Juan Felipe Huan Piris, Mario del Campo, Jorge M. 

Piris, Mario/E-7406-2010; Martin del Campo, Jorge/J-3716-2014 

Piris, Mario/0000-0003-0222-2953; Lew-Yee, Juan Felipe Huan/0000-0002-3908-3144; Martin del Campo, Jorge/0000-0002-4195-3487 

1089-7690},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN493,

title = {Pt : Ge Ratio as a Lever of Activity and Selectivity Control of Supported PtGe Clusters in Thermal Dehydrogenation},

author = {P. Poths and B. Zandkarimi and A. N. Alexandrova and E. Jimenez-Izal},

url = {<Go to ISI>://WOS:000942228900001},

doi = {10.1002/cctc.202201533},

issn = {1867-3880},

year  = {2023},

date = {2023-01-01},

journal = {Chemcatchem},

note = {Poths, Patricia Zandkarimi, Borna Alexandrova, Anastassia N. Jimenez-Izal, Elisa 

Jimenez-Izal, Elisa/AAB-1990-2019 

Zandkarimi, Borna/0000-0002-7633-132X; Poths, Patricia/0000-0003-4193-526X; Jimenez-Izal, Elisa/0000-0003-1127-2100 

1867-3899},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN530,

title = {Halogen Bonds between Diiodotetrafluorobenzenes and Halide Anions: Theoretical Analysis},

author = {S. J. Grabowski},

url = {<Go to ISI>://WOS:000904099900001},

doi = {10.1021/acs.cgd.2c01139},

issn = {1528-7483},

year  = {2023},

date = {2023-01-01},

journal = {Crystal Growth & Design},

volume = {23},

number = {1},

pages = {489-500},

note = {Grabowski, Slawomir J. 

1528-7505},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN529,

title = {Halogen bonds with carbenes acting as Lewis base units: complexes of imidazol-2-ylidene: theoretical analysis and experimental evidence},

author = {S. J. Grabowski},

url = {<Go to ISI>://WOS:000950913200001},

doi = {10.1039/d3cp00348e},

issn = {1463-9076},

year  = {2023},

date = {2023-01-01},

journal = {Physical Chemistry Chemical Physics},

volume = {25},

number = {13},

pages = {9636-9647},

note = {Grabowski, Slawomir J. 

1463-9084},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN509,

title = {Compliant mechanical response of the ultrafast folding protein EnHD under force},

author = {A. Reifs and I. R. Ortiz and A. O. Saa and J. Schonfelder and D. De Sancho and V. Munoz and R. Perez-Jimenez},

url = {<Go to ISI>://WOS:000913520500001},

doi = {10.1038/s42005-022-01125-5},

issn = {2399-3650},

year  = {2023},

date = {2023-01-01},

journal = {Communications Physics},

volume = {6},

number = {1},

note = {Reifs, Antonio Ortiz, Irene Ruiz Saa, Amaia Ochandorena Schonfelder, Jorg De Sancho, David Munoz, Victor Perez-Jimenez, Raul 

De Sancho, David/C-4995-2009 

De Sancho, David/0000-0002-8985-2685},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Kragskow2023,

title = {Spin–phonon coupling and magnetic relaxation in single-molecule magnets},

author = {Jon G. C. Kragskow and Andrea Mattioni and Jakob K. Staab and Daniel Reta and Jonathan M. Skelton and Nicholas F. Chilton},

doi = {10.1039/d2cs00705c},

issn = {1460-4744},

year  = {2023},

date = {2023-00-00},

journal = {Chem. Soc. Rev.},

publisher = {Royal Society of Chemistry (RSC)},

abstract = {Electron–phonon coupling underlies many physical phenomena, but its microscopic origins are nuanced. This Review derives the spin–phonon interactions in molecules from first principles, and describes an implementation for molecular spin dynamics calculations.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Silva-Brea2023,

title = {Influence of metal binding on the conformational landscape of neurofilament peptides},

author = {David Silva-Brea and David de Sancho and Xabier Lopez},

doi = {10.1039/d3cp03179a},

issn = {1463-9084},

year  = {2023},

date = {2023-00-00},

journal = {Phys. Chem. Chem. Phys.},

publisher = {Royal Society of Chemistry (RSC)},

abstract = {In order to understand the preferred modes of chelation in metal-binding peptides, quantum mechanical calculations can be used to compute energies, resulting in a hierarchy of binding affinities.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Maniaki2022,

title = {Unparalleled selectivity and electronic structure of heterometallic [LnLn′Ln] molecules as 3-qubit quantum gates},

author = {Diamantoula Maniaki and Diego Garay-Ruiz and Leoní A. Barrios and Daniel O. T. A. Martins and David Aguilà and Floriana Tuna and Daniel Reta and Olivier Roubeau and Carles Bo and Guillem Aromí},

doi = {10.1039/d2sc00436d},

issn = {2041-6539},

year  = {2022},

date = {2022-05-18},

journal = {Chem. Sci.},

volume = {13},

number = {19},

pages = {5574--5581},

publisher = {Royal Society of Chemistry (RSC)},

abstract = {A unique family of [LnLn′Ln] of heterometallic complexes with high site selectivity are suitable platforms for 3-qubit operations, with good quantum coherence attributes.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN336,

title = {The Wigner localization of interacting electrons in a one-dimensional harmonic potential},

author = {X. Telleria-Allika and M. E. Azor and G. Francois and G. L. Bendazzoli and J. M. Matxain and X. Lopez and S. Evangelisti and J. A. Berger},

url = {<Go to ISI>://WOS:000880314100003},

doi = {10.1063/5.0112413},

issn = {0021-9606},

year  = {2022},

date = {2022-01-01},

journal = {Journal of Chemical Physics},

volume = {157},

number = {17},

note = {Telleria-Allika, Xabier Azor, Miguel Escobar Francois, Gregoire Bendazzoli, Gian Luigi Matxain, Jon M. Lopez, Xabier Evangelisti, Stefano Berger, J. Arjan 

Berger, Arjan/N-2277-2015; Matxain, Jon M./J-8184-2014 

Berger, Arjan/0000-0002-4823-520X; Escobar Azor, Miguel/0000-0002-8090-0820; Matxain, Jon M./0000-0002-6342-0649 

1089-7690},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN342,

title = {Study of the DNA binding mechanism and in vitro activity against cancer cells of iron(iii) and aluminium(iii) kojic acid derivative complexes},

author = {J. I. Lachowicz and A. Mateddu and P. Coni and C. Caltagirone and S. Murgia and D. Gibson and G. Torre and X. Lopez and F. Meloni and G. Pichiri},

url = {<Go to ISI>://WOS:000777733500001},

doi = {10.1039/d2dt00111j},

issn = {1477-9226},

year  = {2022},

date = {2022-01-01},

journal = {Dalton Transactions},

note = {Lachowicz, Joanna, I Mateddu, Anna Coni, Pierpaolo Caltagirone, Claudia Murgia, Sergio Gibson, Dan dalla Torre, Gabriele Lopez, Xabier Meloni, Federico Pichiri, Giuseppina 

Dalla Torre, Gabriele/T-3733-2017; Lachowicz, Joanna Izabela/A-8687-2013; Murgia, Sergio/F-7042-2013 

Dalla Torre, Gabriele/0000-0002-9652-9659; CALTAGIRONE, CLAUDIA/0000-0002-4302-0234; Lachowicz, Joanna Izabela/0000-0003-4644-761X; Murgia, Sergio/0000-0002-9986-0638 

1477-9234},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN346,

title = {Thymosin beta 4 Is an Endogenous Iron Chelator and Molecular Switcher of Ferroptosis},

author = {J. I. Lachowicz and G. Pichiri and M. Piludu and S. Fais and G. Orru and T. Congiu and M. Piras and G. Faa and D. Fanni and G. Dalla Torre and X. Lopez and K. Chandra and K. Szczepski and L. Jaremko and M. Ghosh and A. H. Emwas and M. Castagnola and M. Jaremko and E. Hannappel and P. Coni},

url = {<Go to ISI>://WOS:000741200000001},

doi = {10.3390/ijms23010551},

year  = {2022},

date = {2022-01-01},

journal = {International Journal of Molecular Sciences},

volume = {23},

number = {1},

note = {Lachowicz, Joanna I. Pichiri, Giusi Piludu, Marco Fais, Sara Orru, Germano Congiu, Terenzio Piras, Monica Faa, Gavino Fanni, Daniela Dalla Torre, Gabriele Lopez, Xabier Chandra, Kousik Szczepski, Kacper Jaremko, Lukasz Ghosh, Mitra Emwas, Abdul-Hamid Castagnola, Massimo Jaremko, Mariusz Hannappel, Ewald Coni, Pierpaolo 

Fanni, Daniela/ABD-9643-2020; Jaremko, Lukasz/A-3101-2009; Jaremko, Lukasz/GQB-5017-2022; Torre, Gabriele Dalla/T-3733-2017; Torre, Gabriele Dalla/O-8849-2019; Lopez, Xabier/G-5690-2015; Lachowicz, Joanna Izabela/A-8687-2013 

Fanni, Daniela/0000-0003-2797-8343; Jaremko, Lukasz/0000-0001-7684-9359; Torre, Gabriele Dalla/0000-0002-9652-9659; Torre, Gabriele Dalla/0000-0002-9652-9659; Lopez, Xabier/0000-0002-2711-3588; Faa, Gavino/0000-0002-0189-8612; Fais, Sara/0000-0003-0778-3768; Lachowicz, Joanna Izabela/0000-0003-4644-761X; Szczepski, Kacper/0000-0003-1038-3538; Pichiri, Giuseppina/0000-0001-8700-8854 

1422-0067},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN339,

title = {Building machine learning assisted phase diagrams: Three chemically relevant examples},

author = {X. Telleria-Allika and J. M. Mercero and X. Lopez and J. M. Matxain},

url = {<Go to ISI>://WOS:000969776600005},

doi = {10.1063/5.0088784},

year  = {2022},

date = {2022-01-01},

journal = {Aip Advances},

volume = {12},

number = {7},

note = {Telleria-Allika, Xabier Mercero, Jose M. Lopez, Xabier Matxain, Jon M. 

Matxain, Jon M./J-8184-2014; Mercero, Jose M./E-6828-2010; , xabier/G-5690-2015 

Matxain, Jon M./0000-0002-6342-0649; Mercero, Jose M./0000-0003-4857-6685; , xabier/0000-0002-2711-3588 

2158-3226},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN345,

title = {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},

author = {J. Lanuza and V. Postils and X. Lopez},

url = {<Go to ISI>://WOS:000753639100007},

doi = {10.1016/j.freeradbiomed.2021.12.308},

issn = {0891-5849},

year  = {2022},

date = {2022-01-01},

journal = {Free Radical Biology and Medicine},

volume = {179},

pages = {200-207},

note = {Lanuza, Jose Postils, Veronica Lopez, Xabier 

Lopez, Xabier/G-5690-2015; Lanuza, Jose/C-9704-2019 

Lopez, Xabier/0000-0002-2711-3588; Postils Ribo, Veronica/0000-0002-7467-9277; Lanuza, Jose/0000-0002-2848-7207 

1873-4596},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN436,

title = {Does the composition in PtGe clusters play any role in fighting CO poisoning?},

author = {A. Ugartemendia and J. M. Mercero and A. Cozar and E. Jimenez-Izal},

url = {<Go to ISI>://WOS:000793400300011},

doi = {10.1063/5.0089179},

issn = {0021-9606},

year  = {2022},

date = {2022-01-01},

journal = {Journal of Chemical Physics},

volume = {156},

number = {17},

note = {Ugartemendia, Andoni Mercero, Jose M. de Cozar, Abel Jimenez-Izal, Elisa 

de Cózar, Abel/Y-9396-2019; Jimenez-Izal, Elisa/AAB-1990-2019; Mercero, Jose/E-6828-2010 

de Cózar, Abel/0000-0001-8430-4076; Mercero, Jose/0000-0003-4857-6685; Jimenez-Izal, Elisa/0000-0003-1127-2100; Ugartemendia Biurrun, Andoni/0000-0003-4091-7780 

1089-7690},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN435,

title = {Does the composition in PtGe clusters play any role in fighting CO poisoning? (vol 156, 174301, 2022)},

author = {A. Ugartemendia and J. M. Mercero and A. De Cozar and E. Jimenez-Izal},

url = {<Go to ISI>://WOS:000800402500005},

doi = {10.1063/5.0098161},

issn = {0021-9606},

year  = {2022},

date = {2022-01-01},

journal = {Journal of Chemical Physics},

volume = {156},

number = {20},

note = {Ugartemendia, Andoni Mercero, Jose M. De Cozar, Abel Jimenez-Izal, Elisa 

Jimenez-Izal, Elisa/AAB-1990-2019; Mercero, Jose M./E-6828-2010 

Ugartemendia Biurrun, Andoni/0000-0003-4091-7780; Mercero, Jose M./0000-0003-4857-6685; Jimenez-Izal, Elisa/0000-0003-1127-2100 

1089-7690},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN495,

title = {Tailoring magnetism in silicon-doped zigzag graphene edges},

author = {A. Ugartemendia and A. Garcia-Lekue and E. Jimenez-Izal},

url = {<Go to ISI>://WOS:000833335700055},

doi = {10.1038/s41598-022-16902-z},

issn = {2045-2322},

year  = {2022},

date = {2022-01-01},

journal = {Scientific Reports},

volume = {12},

number = {1},

note = {Ugartemendia, Andoni Garcia-Lekue, Aran Jimenez-Izal, Elisa 

Jimenez-Izal, Elisa/AAB-1990-2019 

Ugartemendia Biurrun, Andoni/0000-0003-4091-7780},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN4,

title = {A Chirality-Based Quantum Leap},

author = {C. D. Aiello and J. M. Abendroth and M. Abbas and A. Afanasev and S. Agarwal and A. S. Banerjee and D. N. Beratan and J. N. Belling and B. Berche and A. Botana and J. R. Caram and G. L. Celardo and G. Cuniberti and A. Garcia-Etxarri and A. Dianat and I. Diez-Perez and Y. Q. Guo and R. Gutierrez and C. Herrmann and J. Hihath and S. Kale and P. Kurian and Y. C. Lai and T. H. Liu and A. Lopez and E. Medina and V. Mujica and R. Naaman and M. Noormandipour and J. L. Palma and Y. Paltiel and W. Petuskey and J. C. Ribeiro-Silva and J. J. Saenz and E. J. G. Santos and M. Solyanik-Gorgone and V. J. Sorger and D. M. Stemer and J. M. Ugalde and A. Valdes-Curiel and S. Varela and D. H. Waldeck and M. R. Wasielewski and P. S. Weiss and H. Zacharias and Q. H. Wang},

url = {<Go to ISI>://WOS:000813122700001},

doi = {10.1021/acsnano.1c01347},

issn = {1936-0851},

year  = {2022},

date = {2022-01-01},

journal = {Acs Nano},

volume = {16},

number = {4},

pages = {4989-5035},

note = {Aiello, Clarice D. Abendroth, John M. Abbas, Muneer Afanasev, Andrei Agarwal, Shivang Banerjee, Amartya S. Beratan, David N. Belling, Jason N. Berche, Bertrand Botana, Antia Caram, Justin R. Celardo, Giuseppe Luca Cuniberti, Gianaurelio Garcia-Etxarri, Aitzol Dianat, Arezoo Diez-Perez, Ismael Guo, Yuqi Gutierrez, Rafael Herrmann, Carmen Hihath, Joshua Kale, Suneet Kurian, Philip Lai, Ying-Cheng Liu, Tianhan Lopez, Alexander Medina, Ernesto Mujica, Vladimiro Naaman, Ron Noormandipour, Mohammadreza Palma, Julio L. Paltiel, Yossi Petuskey, William Ribeiro-Silva, Joao Carlos Saenz, Juan Jose Santos, Elton J. G. Solyanik-Gorgone, Maria Sorger, Volker J. Stemer, Dominik M. Ugalde, Jesus M. Valdes-Curiel, Ana Varela, Solmar Waldeck, David H. Wasielewski, Michael R. Weiss, Paul S. Zacharias, Helmut Wang, Qing Hua 

Beratan, David N/C-5098-2011; Santos, Elton JG/C-5275-2009; Medina, Ernesto/G-4398-2011; Wang, Qinghua/GVT-3252-2022; Mujica, Vladimiro/GNM-9273-2022; Ribeiro-Silva, Joao Carlos/V-7251-2018; Garcia-Etxarri, Aitzol/L-1965-2019; CUNIBERTI, Gianaurelio/B-7192-2008; Ugalde, Jesus/M-2771-2014 

Beratan, David N/0000-0003-4758-8676; Santos, Elton JG/0000-0001-6065-5787; Medina, Ernesto/0000-0002-1566-0170; Mujica, Vladimiro/0000-0002-5237-4851; Ribeiro-Silva, Joao Carlos/0000-0001-6350-2321; Garcia-Etxarri, Aitzol/0000-0002-5867-2390; CUNIBERTI, Gianaurelio/0000-0002-6574-7848; Ugalde, Jesus/0000-0001-8980-9751; Varela, Solmar/0000-0002-9608-0601; Zacharias, Helmut/0000-0001-9807-1103; Solyanik-Gorgone, Maria/0000-0002-3141-3364; Afanasev, Andrei/0000-0003-0679-3307; Caram, Justin/0000-0001-5126-3829; S. BOTANA, ANTIA/0000-0001-5973-3039; Banerjee, Amartya/0000-0001-5916-9167; AGARWAL, SHIVANG/0000-0001-9231-5461; Stemer, Dominik/0000-0002-5528-1773; Abendroth, John/0000-0002-2369-4311 

1936-086x},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN341,

title = {Influence of the Nonprotein Amino Acid Mimosine in PeptideConformational Propensities from Novel Amber Force FieldParameters},

author = {A. Urriolabeitia and D. De Sancho and X. Lopez},

url = {<Go to ISI>://WOS:000796953700004},

doi = {10.1021/acs.jpcb.1c0991},

issn = {1520-6106},

year  = {2022},

date = {2022-01-01},

journal = {Journal of Physical Chemistry B},

volume = {126},

number = {16},

pages = {2959-2967},

note = {Urriolabeitia, Asier De Sancho, David Lopez, Xabier 

De Sancho, David/C-4995-2009; Lopez, Xabier/G-5690-2015 

De Sancho, David/0000-0002-8985-2685; Lopez, Xabier/0000-0002-2711-3588; Urriolabeitia, Asier/0000-0001-9352-6922 

1520-5207},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN285,

title = {Electron Correlation in the Iron(II) Porphyrin by Natural Orbital Functional Approximations},

author = {J. F. H. Lew-Yee and J. M. Campo and M. Piris},

url = {<Go to ISI>://WOS:000914945300001},

doi = {10.1021/acs.jctc.2c01093},

issn = {1549-9618},

year  = {2022},

date = {2022-01-01},

journal = {Journal of Chemical Theory and Computation},

note = {Lew-Yee, Juan Felipe Huan del Campo, Jorge M. Piris, Mario 

Piris, Mario/E-7406-2010; Martin del Campo, Jorge/J-3716-2014 

Piris, Mario/0000-0003-0222-2953; Martin del Campo, Jorge/0000-0002-4195-3487; Lew-Yee, Juan Felipe Huan/0000-0002-3908-3144 

1549-9626},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN338,

title = {Hydrogen Tunneling in Catalytic Hydrolysis and Alcoholysis of Silanes},

author = {N. Almenara and M. A. Garralda and X. Lopez and J. M. Matxain and Z. Freixa and M. A. Huertos},

url = {<Go to ISI>://WOS:000832624500001},

doi = {10.1002/anie.202204558},

issn = {1433-7851},

year  = {2022},

date = {2022-01-01},

journal = {Angewandte Chemie-International Edition},

volume = {61},

number = {36},

note = {Almenara, Naroa Garralda, Maria A. Lopez, Xabier Matxain, Jon M. Freixa, Zoraida Huertos, Miguel A. 

Huertos, Miguel A/K-4242-2014; Lopez, Xabier/G-5690-2015; Matxain, Jon M./J-8184-2014; Freixa, Zoraida/K-4294-2014 

Huertos, Miguel A/0000-0002-5315-5642; Lopez, Xabier/0000-0002-2711-3588; Matxain, Jon M./0000-0002-6342-0649; GARRALDA HUALDE, MARIA ANGELES/0000-0001-6058-0412; Freixa, Zoraida/0000-0002-2044-2725 

1521-3773},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN620,

title = {Slow magnetic relaxation in Fe(II) m-terphenyl complexes},

author = {A. J. Valentine and A. M. Geer and T. J. Blundell and W. Tovey and M. J. Cliffe and E. S. Davies and S. P. Argent and W. Lewis and J. McMaster and L. J. Taylor and D. Reta and D. L. Kays},

url = {<Go to ISI>://WOS:000885376800001},

doi = {10.1039/d2dt03531f},

issn = {1477-9226},

year  = {2022},

date = {2022-01-01},

journal = {Dalton Transactions},

volume = {51},

number = {47},

pages = {18118-18126},

note = {Valentine, Andrew J. Geer, Ana M. Blundell, Toby J. Tovey, Will Cliffe, Matthew J. Davies, E. Stephen Argent, Stephen P. Lewis, William McMaster, Jonathan Taylor, Laurence J. Reta, Daniel Kays, Deborah L. 

RETA, DANIEL/H-6853-2015; Valentine, Andrew/ABE-4145-2020; McMaster, Jonathan/P-2978-2015; Geer, Ana M./S-6445-2017; Lewis, William/O-6571-2014 

RETA, DANIEL/0000-0003-0000-9892; Valentine, Andrew/0000-0003-2448-8883; McMaster, Jonathan/0000-0003-0917-7454; Taylor, Laurence/0000-0002-4948-4267; Geer, Ana M./0000-0003-1115-6759; Blundell, Toby/0000-0002-7296-1471; Lewis, William/0000-0001-7103-6981; Kays, Deborah/0000-0002-4616-6001 

1477-9234},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN404,

title = {Ru-Catalyzed C-H Hydroxylation of Tyrosine-Containing Di- and Tripeptides toward the Assembly of L-DOPA Derivatives},

author = {P. Andrade-Sampedro and J. M. Matxain and A. Correa},

url = {<Go to ISI>://WOS:000796768400001},

doi = {10.1002/adsc.202200234},

issn = {1615-4150},

year  = {2022},

date = {2022-01-01},

journal = {Advanced Synthesis & Catalysis},

volume = {364},

number = {12},

pages = {2072-2079},

note = {Andrade-Sampedro, Paula Matxain, Jon M. Correa, Arkaitz 

Correa, Arkaitz/GQH-5958-2022; Correa, Arkaitz/B-4620-2014; Correa, Arkaitz/K-5787-2019; Matxain, Jon M./J-8184-2014 

Correa, Arkaitz/0000-0002-9004-3842; Correa, Arkaitz/0000-0002-9004-3842; Correa, Arkaitz/0000-0002-9004-3842; Andrade-Sampedro, Paula/0000-0002-6643-1052; Matxain, Jon M./0000-0002-6342-0649 

1615-4169},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN1,

title = {Magnetoresistive Single-Molecule Junctions: the Role of the Spinterface and the CISS Effect},

author = {A. C. Aragones and D. Aravena and J. M. Ugalde and E. Medina and R. Gutierrez and E. Ruiz and V. Mujica and I. Diez-Perez},

url = {<Go to ISI>://WOS:000900343600001},

doi = {10.1002/ijch.202200090},

issn = {0021-2148},

year  = {2022},

date = {2022-01-01},

journal = {Israel Journal of Chemistry},

volume = {62},

number = {11-12},

note = {Aragones, Albert C. Aravena, Daniel Ugalde, Jesus M. Medina, Ernesto Gutierrez, Rafael Ruiz, Eliseo Mujica, Vladimiro Diez-Perez, Ismael 

Ugalde, Jesus/M-2771-2014; Aragonès, Albert C./P-8182-2018; Diez-Perez, Ismael/F-6402-2014 

Ugalde, Jesus/0000-0001-8980-9751; Aragonès, Albert C./0000-0002-1829-6941; Diez-Perez, Ismael/0000-0003-0513-8888 

1869-5868 

Si},

keywords = {},

pubstate = {published},

tppubtype = {article}

}