Mat Kat Publications

@article{Berti2025,

title = {Ultra-Low Atomic Diffusion Barrier on Two-Dimensional Materials: The Case of Pt on Epitaxial Graphene},

author = {Andrea Berti and Ramón M. Bergua and Jose M. Mercero and Deborah Perco and Paolo Lacovig and Silvano Lizzit and Elisa Jimenez-Izal and Alessandro Baraldi},

doi = {10.1021/acsnano.5c13305},

issn = {1936-086X},

year  = {2025},

date = {2025-10-14},

urldate = {2025-10-14},

journal = {ACS Nano},

volume = {19},

number = {40},

pages = {35921--35932},

publisher = {American Chemical Society (ACS)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{2025,

title = {Enhancing the computational efficiency of the DoNOF program through a new orbital sorting scheme},

author = {Élodie Boutou and Juan Felipe Huan Lew-Yee and Jose M. Mercero and Mario Piris},

doi = {10.1016/bs.aiq.2025.03.001},

isbn = {9780443343575},

year  = {2025},

date = {2025-02-04},

urldate = {2025-02-04},

booktitle = {Advances in Quantum Chemistry},

journal = {Advances in Quantum Chemistry},

volume = {91},

pages = {169--189},

publisher = {Elsevier},

abstract = {This work presents a novel approach to distribute orbitals into subspaces within electron-pairing-based natural orbital functionals (NOFs). This approach modifies the coupling between weakly and strongly occupied orbitals by applying an alternating orbital sorting strategy. In contrast to the previous orbital sorting that enforced electron pairing within subspaces of contiguous orbitals, the new approach provides greater flexibility, enabling a calculation scheme where the size of the subspaces can be gradually expanded. As a consequence, one can start using subspaces of only one weakly occupied orbital (perfect pairing) and progressively enlarge their size by incorporating more weakly occupied orbitals (extended pairing) up to the maximum size allowed by the basis set. In this way, the alternate orbital sorting allows solving first a simpler problem with small subspaces and leverage its orbital solution for the more intensive problem with larger subspaces, thereby reducing the overall computational cost and improving convergence, as we observed in the DoNOF program. The efficiency provided by the new sorting approach has been validated through benchmark calculations in H2O, H2O2, and NH3. In particular, we compared three strategies: (i) solving directly the calculation with the largest subspaces (one-shot strategy), as was usually done before this work, (ii) starting with perfect pairing and stepwise increasing the number of orbitals in the subspaces one by one until reaching the maximum size (incremental strategy), and (iii) starting with perfect pairing and transitioning directly to the maximum subspace size (two-step strategy). Our results show that the two-step approach emerges as the most effective strategy, achieving the lowest computational cost while maintaining high accuracy. These results confirm that the alternating orbital sorting scheme provides a robust and scalable framework for improving NOF calculations and could be particularly advantageous for extending these methods to larger and strongly correlated systems.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Grande‐Aztazi2024,

title = {The Aromaticity of Osmapentalenes Derivatives – An Analysis Based on Electron‐Delocalization Indices},

author = {Rafael Grande‐Aztazi and Eduard Matito and Jesus M. Ugalde and Jose M. Mercero},

doi = {10.1002/cphc.202400713},

issn = {1439-7641},

year  = {2025},

date = {2025-02-01},

journal = {ChemPhysChem},

volume = {26},

number = {3},

publisher = {Wiley},

abstract = {<jats:title>Abstract</jats:title><jats:p>A systematic investigation of the aromatic features of the electronic structures of a family of recently synthesized osmapentalene derivatives has been carried by means of indices derived from the calculated one‐electron density matrix of the corresponding geometry optimized compounds, and complemented by the analysis of the valence molecular orbitals and the delocalized bonding units emerging from the adaptive natural density partitioning method. The calculated delocalization indices between consecutive atom pairs, and normalized multicenter indices are very suggestive of the aromatic character of the equatorial fused carbon rings (except triangular ones) for all the members of the family. Since the electron‐delocalization based indices allow precise quantification of the aromaticity, differences of the aromatic character among the various members have also been highlighted, and have been found to be consistent with the magnetic based criteria indices reported earlier. Finally, the valence molecular orbitals along with the delocalized bonding units of the adaptive natural density partitioning indicate that the aromaticity of these compounds is sustained by either 10 or 14 <jats:italic>π</jats:italic> electrons, which satisfy the Hückel aromatic electron counting rule.</jats:p>},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Ugartemendia2024c,

title = {Boosting synergistic effects between PtGe nanoalloys and 2D materials for PEMFC applications},

author = {Andoni Ugartemendia and Ramón M. Bergua and Jose M. Mercero and Elisa Jimenez-Izal},

doi = {10.1016/j.ijhydene.2024.09.279},

issn = {0360-3199},

year  = {2024},

date = {2024-11-01},

urldate = {2024-11-01},

journal = {International Journal of Hydrogen Energy},

volume = {89},

pages = {233--253},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Ugartemendia2024d,

title = {Doping Efects on Ethane/Ethylene Dehydrogenation Catalyzed by Pt_{2}X Nanoclusters},

author = {Andoni Ugartemendia and José M. Mercero and Elisa Jimenez‐Izal and Abel de Cózar},

doi = {10.1002/cphc.202400095},

issn = {1439-7641},

year  = {2024},

date = {2024-06-17},

urldate = {2024-06-17},

journal = {ChemPhysChem},

volume = {25},

number = {12},

publisher = {Wiley},

abstract = {<jats:title>Abstract</jats:title><jats:p>The catalytic dehydrogenation of light alkanes is key to transform low‐cost hydrocarbons to high value‐added chemicals. Although Pt is extremely efficient at catalyzing this reaction, it suffers from coke formation that deactivates the catalyst. Dopants such as Sn are widely used to increase the stability and lifetime of Pt. In this work, the dehydrogenation reaction of ethane catalyzed by Pt<jats:sub>3</jats:sub> and Pt<jats:sub>2</jats:sub>X (X=Si, Ge, Sn, P and Al) nanocatalysts has been studied computationally by means of density functional calculations. Our results show how the presence of dopants in the nanocluster structure affects its electronic properties and catalytic activity. Exploration of the potential energy surfaces show that non–doped catalyst Pt<jats:sub>3</jats:sub> present low selectivity towards ethylene formation, where acetylene resulting from double dehydrogenation reaction will be obtained as a side product (in agreement with the experimental evidence). On the contrary, the inclusion of Si, Ge, Sn, P or Al as dopant agents implies a selectivity enhancement, where acetylene formation is not energetically favoured. These results demonstrate the effectiveness of such dopant elements for the design of Pt–based catalysts on ethane dehydrogenation.</jats:p>},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Ugartemendia2024b,

title = {Deciphering the chemical bonding of the trivalent oxygen atom in oxygen doped graphene},

author = {Andoni Ugartemendia and Irene Casademont-Reig and Lili Zhao and Zuxian Zhang and Gernot Frenking and Jesus M. Ugalde and Aran Garcia-Lekue and Elisa Jimenez-Izal},

doi = {10.1039/d4sc00142g},

issn = {2041-6539},

year  = {2024},

date = {2024-04-24},

urldate = {2024-04-24},

journal = {Chem. Sci.},

volume = {15},

number = {16},

pages = {6151--6159},

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

abstract = {<jats:p>The recently observed tricoordinated oxygen embedded in graphene is theoretically explored. Using a variety of state-of-the-art methods the factors influencing the stabilization of trivalent oxygen are deciphered.</jats:p>},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Escayola2024,

title = {Unveiling the quantum secrets of triel metal triangles: a tale of stability, aromaticity, and relativistic effects},

author = {Sílvia Escayola and Elisa Jimenez-Izal and Eduard Matito and Jesus M. Ugalde and Rafael Grande-Aztatzi and Jose M. Mercero},

doi = {10.1039/d4cp00484a},

issn = {1463-9084},

year  = {2024},

date = {2024-04-24},

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

volume = {26},

number = {16},

pages = {12619--12627},

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

abstract = {MCSCF natural orbitals and the corresponding number of (α/β) electrons and its aromaticity (Hückel), Baird odd-symmetry anti-aromaticity and Baird odd-symmetry aromaticity after applying Mandados rules.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Bergua2024,

title = {PdTi alloys as an excellent catalyst for semi-hydrogenation reactions},

author = {Ramon M. Bergua and Theodoros Pavloudis and Andoni Ugartemendia and Richard E. Palmer and Elisa Jimenez-Izal},

doi = {10.1016/j.apsusc.2024.160798},

issn = {0169-4332},

year  = {2024},

date = {2024-03-05},

journal = {Applied Surface Science},

volume = {672},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Gastearena2024,

title = {Unveiling the electronic origin of lanthanide based Metal Organic Framework with ideal spin filtering capacity},

author = {Xuban Gastearena and Jesus M. Ugalde and German E. Pieslinger and Eider San Sebastian and Elisa Jimenez-Izal},

doi = {10.1038/s42005-024-01651-4},

issn = {2399-3650},

year  = {2024},

date = {2024-02-13},

urldate = {2024-02-13},

journal = {Commun Phys},

volume = {7},

number = {1},

publisher = {Springer Science and Business Media LLC},

abstract = {<jats:title>Abstract</jats:title><jats:p>Recently, a three dimensional metal-organic framework (MOF) based on Dy(III) and the L-tartrate ligand was experimentally shown to exhibit a spin polarization (SP) power of 100% at room temperature. The material’s spin filtering ability was ascribed to the chiral-induced spin selectivity (CISS) effect. In this work, we computationally characterize the electronic structure of this MOF, revealing that the high SP of the material is linked to the asymmetric arrangement, around the Fermi level, of the alpha- and beta-spin electron states arising from the 4f-states of the lanthanide Dy atom, which results in two different conduction channels (band gaps) for each spin state. Based on the understanding gathered in this work, we propose that the substitution of the hydroxyl groups of the ligand by mercaptan groups should boost the electrical conductivity, while retaining the spin filtering power of the material.</jats:p>},

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},

urldate = {2024-02-08},

journal = {ChemCatChem},

volume = {16},

number = {3},

publisher = {Wiley},

abstract = {<jats:title>Abstract</jats:title><jats:p>Control 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 Pt<jats:sub>4</jats:sub>Ge<jats:sub>n</jats:sub> 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 GeO<jats:sub>x</jats:sub>. 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 O<jats:sub>2</jats:sub> adsorption and the overbinding of CO is alleviated, achieving a CO poisoning‐free kinetic regime. Our calculations suggest that Pt<jats:sub>4</jats:sub>Ge<jats:sub>3</jats:sub> 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.</jats:p>},

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{Mercero2023,

title = {Natural orbital functional theory studies of all-metal aromaticity: The Al3 anion},

author = {Jose M. Mercero and Rafael Grande-Aztatzi and Jesus M. Ugalde and Mario Piris},

doi = {10.1016/bs.aiq.2023.02.006},

isbn = {9780443186639},

year  = {2023},

date = {2023-10-01},

urldate = {2023-10-01},

booktitle = {Advances in Quantum Chemistry},

journal = {Adv. Quantum Chem.},

volume = {88},

pages = {229-248},

publisher = {Elsevier},

series = {Advances in Quantum Chemistry},

abstract = {In this chapter, the Al3− triangle singlet, triplet, and quintet states have been characterized. This study is developed from the point of view of an approximate natural orbital functional (NOF), for which the energy of the ground state is given as a functional of the natural orbitals and their occupation numbers. Specifically, the recently proposed global NOF (Piris, 2021 in Ref. 22) is used to address the electron delocalization features of an all-metal aromatic compound, the Al

 ring-like cluster anion in its lowest-lying electronic states of different spin. Its aromaticity is characterized by the multicenter index (MCI) and its π-fraction (MCIπ) by comparing them with paradigmatic cases of aromatic and antiaromatic organic compounds, namely benzene and cyclobutadiene. Our results have been compared with the highly accurate multiconfigurational self-consistent field (MCSCF) method complemented with quasidegenerate perturbation theory (MCQDPT) perturbative corrections, and with the available experimental data. GNOF was found to be able to give a satisfactorily quantitative agreement with the MCSCF/MCQDPT results and experiment, and also describing both the π- and σ-aromaticity of the 

, and the 3B2 states.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Villaescusa2023,

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

author = {Leire Villaescusa and Iker Hernández and Laura Azcune and Ainhoa Rudi and José M. Mercero and Aitor Landa and Mikel Oiarbide and Claudio Palomo},

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

issn = {1520-6904},

year  = {2023},

date = {2023-01-20},

journal = {J. Org. Chem.},

volume = {88},

number = {2},

pages = {972--987},

publisher = {American Chemical Society (ACS)},

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{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},

urldate = {2023-01-01},

journal = {Chemcatchem},

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{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{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{RN5,

title = {Experiment and Theory Clarify: Sc+ Receives One Oxygen Atom from SO2 to Form ScO+, which Proves to be a Catalyst for the Hidden Oxygen-Exchange with SO2},

author = {J. M. Mercero and E. Rezabal and J. M. Ugalde and T. Weiske and J. L. Li},

url = {<Go to ISI>://WOS:000744630700001},

doi = {10.1002/cphc.202100773},

issn = {1439-4235},

year  = {2022},

date = {2022-01-01},

journal = {Chemphyschem},

volume = {23},

number = {5},

note = {Mercero, Jose M. Rezabal, Elixabete Ugalde, Jesus M. Weiske, Thomas Li, Jilai 

Mercero, Jose/E-6828-2010; Ugalde, Jesus/M-2771-2014; Li, Jilai/M-5210-2013 

Mercero, Jose/0000-0003-4857-6685; Ugalde, Jesus/0000-0001-8980-9751; Li, Jilai/0000-0002-3363-9164; Weiske, Thomas/0000-0003-4756-2548 

1439-7641},

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{RN406,

title = {Metal-Polymer Heterojunction in Colloidal-Phase Plasmonic Catalysis},

author = {A. Rogolino and N. Claes and J. Cizaurre and A. Marauri and A. Jumbo-Nogales and Z. Lawera and J. Kruse and M. Sanroman-Iglesias and I. Zarketa and U. Calvo and E. Jimenez-Izal and Y. P. Rakovich and S. Bals and J. M. Matxain and M. Grzelczak},

url = {<Go to ISI>://WOS:000776518000001},

doi = {10.1021/acs.jpclett.1c04242},

issn = {1948-7185},

year  = {2022},

date = {2022-01-01},

urldate = {2022-01-01},

journal = {Journal of Physical Chemistry Letters},

volume = {13},

number = {10},

pages = {2264-2272},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN494,

title = {Unraveling the effects of Fe and Mn promoters on the tungstated zirconia catalyst: A DFT study},

author = {K. G. Madrigal-Carrillo and J. I. Rodriguez and M. L. Hernandez-Pichardo and E. Jimenez-Izal},

url = {<Go to ISI>://WOS:000838193700002},

doi = {10.1016/j.apsusc.2022.154052},

issn = {0169-4332},

year  = {2022},

date = {2022-01-01},

urldate = {2022-01-01},

journal = {Applied Surface Science},

volume = {599},

note = {Madrigal-Carrillo, Karina G. Rodriguez, Juan I. Hernandez-Pichardo, Martha L. Jimenez-Izal, Elisa 

Jimenez-Izal, Elisa/AAB-1990-2019 

Jimenez-Izal, Elisa/0000-0003-1127-2100; Madrigal, Karina/0000-0002-3651-6493 

1873-5584},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN496,

title = {A size-selective method for increasing the performance of Pt supported on tungstated zirconia catalysts for alkane isomerization: a combined experimental and theoretical DFT study},

author = {J. Vera-Iturriaga and K. G. Madrigal-Carrillo and M. L. Hernandez-Pichardo and J. I. Rodriguez and E. Jimenez-Izal and J. A. M. De la Fuente},

url = {<Go to ISI>://WOS:000654512000001},

doi = {10.1039/d1nj01725j},

issn = {1144-0546},

year  = {2021},

date = {2021-01-01},

journal = {New Journal of Chemistry},

volume = {45},

number = {23},

pages = {10510-10523},

note = {Vera-Iturriaga, J. Madrigal-Carrillo, K. G. Hernandez-Pichardo, M. L. Rodriguez, Juan, I Jimenez-Izal, E. Montoya de la Fuente, J. A. 

Vera-Iturriaga, J./AAS-8856-2021; Jimenez-Izal, Elisa/AAB-1990-2019 

Jimenez-Izal, Elisa/0000-0003-1127-2100; Madrigal, Karina/0000-0002-3651-6493; Montoya, J Ascencion/0000-0001-9639-868X; Vera-Iturriaga, Jorge/0000-0002-7623-0596 

1369-9261},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN7,

title = {Electronic Structure and Electron Delocalization in Bare and Dressed Boron Pentamer Clusters},

author = {J. M. Mercero and J. M. Ugalde},

url = {<Go to ISI>://WOS:000668347600003},

doi = {10.1021/acs.jpca.1c02305},

issn = {1089-5639},

year  = {2021},

date = {2021-01-01},

journal = {Journal of Physical Chemistry A},

volume = {125},

number = {24},

pages = {5246-5255},

note = {Mercero, Jose M. Ugalde, Jesus M. 

Ugalde, Jesus/M-2771-2014; Mercero, Jose/E-6828-2010 

Ugalde, Jesus/0000-0001-8980-9751; Mercero, Jose/0000-0003-4857-6685 

1520-5215},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN408,

title = {Role of Dispersion Interactions in Endohedral TM@(ZnS)(12) Structures},

author = {E. Jimenez-Izal and I. O. Luzuriaga and E. Ramos-Cordoba and J. M. Matxain},

url = {<Go to ISI>://WOS:000670306400040},

doi = {10.1021/acsomega.1c02016},

issn = {2470-1343},

year  = {2021},

date = {2021-01-01},

journal = {Acs Omega},

volume = {6},

number = {25},

pages = {16612-16622},

note = {Jimenez-Izal, Elisa Ortiz de Luzuriaga, Iker Ramos-Cordoba, Eloy Matxain, Jon M. 

Ramos-Cordoba, Eloy/D-2830-2013; Jimenez-Izal, Elisa/AAB-1990-2019; Ortiz de Luzuriaga, Iker/A-8392-2019; Matxain, Jon M./J-8184-2014 

Ramos-Cordoba, Eloy/0000-0002-6558-7821; Ortiz de Luzuriaga, Iker/0000-0001-6475-3472; Matxain, Jon M./0000-0002-6342-0649; Jimenez-Izal, Elisa/0000-0003-1127-2100},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN437,

title = {Doping Platinum with Germanium: An Effective Way to Mitigate the CO Poisoning},

author = {A. Ugartemendia and K. Peeters and P. Ferrari and A. Cozar and J. M. Mercero and E. Janssens and E. Jimenez-Izal},

url = {<Go to ISI>://WOS:000662206100001},

doi = {10.1002/cphc.202100407},

issn = {1439-4235},

year  = {2021},

date = {2021-01-01},

journal = {Chemphyschem},

volume = {22},

number = {15},

pages = {1603-1610},

note = {Ugartemendia, Andoni Peeters, Kristien Ferrari, Piero de Cozar, Abel Mercero, Jose M. Janssens, Ewald 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; Peeters, Kristien/0000-0001-5171-5442; Jimenez-Izal, Elisa/0000-0003-1127-2100; Ugartemendia Biurrun, Andoni/0000-0003-4091-7780; Janssens, Ewald/0000-0002-5945-1194; Ferrari, Piero/0000-0001-6096-7772 

1439-7641},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN8,

title = {Chemical reactivity studies by the natural orbital functional second-order Moller-Plesset (NOF-MP2) method: water dehydrogenation by the scandium cation},

author = {J. M. Mercero and J. M. Ugalde and M. Piris},

url = {<Go to ISI>://WOS:000656459800001},

doi = {10.1007/s00214-021-02775-4},

issn = {1432-881X},

year  = {2021},

date = {2021-01-01},

urldate = {2021-01-01},

journal = {Theoretical Chemistry Accounts},

volume = {140},

number = {6},

note = {Mercero, Jose M. Ugalde, Jesus M. Piris, Mario 

Ugalde, Jesus/M-2771-2014; Piris, Mario/E-7406-2010; Mercero, Jose/E-6828-2010 

Ugalde, Jesus/0000-0001-8980-9751; Piris, Mario/0000-0003-0222-2953; Mercero, Jose/0000-0003-4857-6685 

1432-2234},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN497,

title = {Hydrogen Evolution on Restructured B-Rich WB: Metastable Surface States and Isolated Active Sites},

author = {Z. S. Zhang and Z. H. Cui and E. Jimenez-Izal and P. Sautet and A. N. Alexandrova},

url = {<Go to ISI>://WOS:000598140200010},

doi = {10.1021/acscatal.0c03410},

issn = {2155-5435},

year  = {2020},

date = {2020-01-01},

journal = {Acs Catalysis},

volume = {10},

number = {23},

pages = {13867-13877},

note = {Zhang, Zisheng Cui, Zhi-Hao Jimenez-Izal, Elisa Sautet, Philippe Alexandrova, Anastassia N. 

Jimenez-Izal, Elisa/AAB-1990-2019; Cui, Zhi-Hao/ABH-2055-2020; Zhang, Zisheng/AAS-3303-2021; Sautet, Philippe/G-3710-2014 

Cui, Zhi-Hao/0000-0002-7389-4063; Zhang, Zisheng/0000-0002-4370-4038; Sautet, Philippe/0000-0002-8444-3348; Jimenez-Izal, Elisa/0000-0003-1127-2100},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN438,

title = {Asymmetric Synthesis of Adjacent Tri- and Tetrasubstituted Carbon Stereocenters: Organocatalytic Aldol Reaction of an Hydantoin Surrogate with Azaarene 2-Carbaldehydes},

author = {J. Izquierdo and N. Demurget and A. Landa and T. Brinck and J. M. Mercero and P. Diner and M. Oiarbide and C. Palomo},

url = {<Go to ISI>://WOS:000484834700001},

doi = {10.1002/chem.201902817},

issn = {0947-6539},

year  = {2019},

date = {2019-01-01},

journal = {Chemistry-a European Journal},

volume = {25},

number = {53},

pages = {12431-12438},

note = {Izquierdo, June Demurget, Noemie Landa, Aitor Brinck, Tore Mercero, Jose M. Diner, Peter Oiarbide, Mikel Palomo, Claudio 

Oiarbide, Mikel/Y-8702-2019; Dinér, Peter/HDM-9110-2022; Mercero, Jose/E-6828-2010; Brinck, Tore/ABD-9838-2020; Landa, Aitor/AAA-5922-2019; Oiarbide, Mikel/AHI-2372-2022; Dinér, Peter/A-3867-2009; Palomo, Claudio/E-6993-2018 

Oiarbide, Mikel/0000-0003-0362-0136; Dinér, Peter/0000-0001-6782-6622; Mercero, Jose/0000-0003-4857-6685; Landa, Aitor/0000-0001-8574-8568; Dinér, Peter/0000-0001-6782-6622; Palomo, Claudio/0000-0001-9809-2799 

1521-3765},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN500,

title = {Dynamic Phase Diagram of Catalytic Surface of Hexagonal Boron Nitride under Conditions of Oxidative Dehydrogenation of Propane},

author = {Z. S. Zhang and E. Jimenez-Izal and I. Hermans and A. N. Alexandrova},

url = {<Go to ISI>://WOS:000455168800004},

doi = {10.1021/acs.jpclett.8b03373},

issn = {1948-7185},

year  = {2019},

date = {2019-01-01},

journal = {Journal of Physical Chemistry Letters},

volume = {10},

number = {1},

pages = {20-25},

note = {Zhang, Zisheng Jimenez-Izal, Elisa Hermans, Ive Alexandrova, Anastassia N. 

Zhang, Zisheng/AAS-3303-2021; Jimenez-Izal, ELISA/AAI-9021-2020; Jimenez-Izal, Elisa/AAB-1990-2019 

Zhang, Zisheng/0000-0002-4370-4038; Jimenez-Izal, Elisa/0000-0003-1127-2100},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN499,

title = {Germanium as key dopant to boost the catalytic performance of small platinum clusters for alkane dehydrogenation},

author = {E. Jimenez-Izal and J. Y. Liu and A. N. Alexandrova},

url = {<Go to ISI>://WOS:000483423600010},

doi = {10.1016/j.jcat.2019.04.034},

issn = {0021-9517},

year  = {2019},

date = {2019-01-01},

journal = {Journal of Catalysis},

volume = {374},

pages = {93-100},

note = {Jimenez-Izal, Elisa Liu, Ji-Yuan Alexandrova, Anastassia N. 

Jimenez-Izal, Elisa/AAB-1990-2019; Liu, Jiyuan/AAH-1579-2020; Jimenez-Izal, ELISA/AAI-9021-2020 

Liu, Jiyuan/0000-0001-7905-6282; Jimenez-Izal, Elisa/0000-0003-1127-2100 

1090-2694},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN498,

title = {Designing clusters for heterogeneous catalysis},

author = {E. Jimenez-Izal and B. C. Gates and A. N. Alexandrova},

url = {<Go to ISI>://WOS:000474688800010},

doi = {10.1063/pt.3.4248},

issn = {0031-9228},

year  = {2019},

date = {2019-01-01},

journal = {Physics Today},

volume = {72},

number = {7},

pages = {38-43},

note = {Jimenez-Izal, Elisa Gates, Bruce C. Alexandrova, Anastassia N. 

Jimenez-Izal, ELISA/AAI-9021-2020; Jimenez-Izal, Elisa/AAB-1990-2019 

Jimenez-Izal, Elisa/0000-0003-1127-2100 

1945-0699},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN504,

title = {Acid-Base Control of Valency within Carboranedithiol Self-Assembled Monolayers: Molecules Do the Can-Can},

author = {J. C. Thomas and D. P. Goronzy and A. C. Serino and H. S. Auluck and O. R. Irving and E. Jimenez-Izal and J. M. Deirmenjian and J. Machacek and P. Sautet and A. N. Alexandrova and T. Base and P. S. Weiss},

url = {<Go to ISI>://WOS:000428972600014},

doi = {10.1021/acsnano.7b09011},

issn = {1936-0851},

year  = {2018},

date = {2018-01-01},

journal = {Acs Nano},

volume = {12},

number = {3},

pages = {2211-2221},

note = {Thomas, John C. Goronzy, Dominic P. Serino, Andrew C. Auluck, Harsharn S. Irving, Olivia R. Jimenez-Izal, Elisa Deirmenjian, Jacqueline M. Machacek, Jan Sautet, Philippe Alexandrova, Anastassia N. Base, Tomas Weiss, Paul S. 

Serino, Andrew/A-6308-2017; Weiss, Paul S/A-2575-2011; Sautet, Philippe/G-3710-2014; Jimenez-Izal, Elisa/AAB-1990-2019; Weiss, Paul/P-8016-2019; Macháček, Jan/G-1276-2014; Jimenez-Izal, ELISA/AAI-9021-2020 

Serino, Andrew/0000-0003-2767-1026; Weiss, Paul S/0000-0001-5527-6248; Sautet, Philippe/0000-0002-8444-3348; Weiss, Paul/0000-0001-5527-6248; Macháček, Jan/0000-0003-4723-0789; Deirmenjian, Jacqueline/0000-0003-0562-2151; Jimenez-Izal, Elisa/0000-0003-1127-2100; Thomas, John/0000-0002-2151-7725 

1936-086x},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN503,

title = {Multicenter Bonding Effects in Oxygen Vacancy in the Bulk and on the Surface of MgO},

author = {I. A. Popov and E. Jimenez-Izal and A. N. Alexandrova and A. I. Boldyrev},

url = {<Go to ISI>://WOS:000435020300037},

doi = {10.1021/acs.jpcc.8b03118},

issn = {1932-7447},

year  = {2018},

date = {2018-01-01},

journal = {Journal of Physical Chemistry C},

volume = {122},

number = {22},

pages = {11933-11937},

note = {Popov, Ivan A. Jimenez-Izal, Elisa Alexandrova, Anastassia N. Boldyrev, Alexander I. 

Jimenez-Izal, ELISA/AAI-9021-2020; Jimenez-Izal, Elisa/AAB-1990-2019; Boldyrev, Alexander I./C-5940-2009; Popov, Ivan A/C-5294-2016 

Boldyrev, Alexander I./0000-0002-8277-3669; Popov, Ivan A/0000-0003-2663-3685; Jimenez-Izal, Elisa/0000-0003-1127-2100 

1932-7455},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN502,

title = {Nanoalloying MgO-Deposited Pt Clusters with Si To Control the Selectivity of Alkane Dehydrogenation},

author = {E. Jimenez-Izal and H. C. Zhai and J. Y. Liu and A. N. Alexandrova},

url = {<Go to ISI>://WOS:000444364800064},

doi = {10.1021/acscatal.8b02443},

issn = {2155-5435},

year  = {2018},

date = {2018-01-01},

journal = {Acs Catalysis},

volume = {8},

number = {9},

pages = {8346-8356},

note = {Jimenez-Izal, Elisa Zhai, Huanchen Liu, Ji-Yuan Alexandrova, Anastassia N. 

Jimenez-Izal, Elisa/AAB-1990-2019; Liu, Jiyuan/AAH-1579-2020; Jimenez-Izal, ELISA/AAI-9021-2020 

Liu, Jiyuan/0000-0001-7905-6282; Jimenez-Izal, Elisa/0000-0003-1127-2100; Zhai, Huanchen/0000-0003-0086-0388},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN21,

title = {The stability of biradicaloid versus closed-shell E(mu-XR) (2) (E = P, As; X = N, P, As) rings. Does aromaticity play a role? (vol 18, pg 11879, 2016)},

author = {R. Grande-Aztatzi and J. M. Mercero and J. M. Ugalde},

url = {<Go to ISI>://WOS:000431824000089},

doi = {10.1039/c8cp91727b},

issn = {1463-9076},

year  = {2018},

date = {2018-01-01},

journal = {Physical Chemistry Chemical Physics},

volume = {20},

number = {17},

pages = {12323-12323},

note = {Grande-Aztatzi, Rafael Mercero, Jose M. Ugalde, Jesus M. 

Ugalde, Jesus/M-2771-2014 

Ugalde, Jesus/0000-0001-8980-9751 

1463-9084},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN501,

title = {Building Structures Atom by Atom via Electron Beam Manipulation},

author = {O. Dyck and S. Kim and E. Jimenez-Izal and A. N. Alexandrova and S. V. Kalinin and S. Jesse},

url = {<Go to ISI>://WOS:000445203100008},

doi = {10.1002/smll.201801771},

issn = {1613-6810},

year  = {2018},

date = {2018-01-01},

journal = {Small},

volume = {14},

number = {38},

note = {Dyck, Ondrej Kim, Songkil Jimenez-Izal, Elisa Alexandrova, Anastassia N. Kalinin, Sergei V. Jesse, Stephen 

Kim, Songkil/Y-3805-2019; Jimenez-Izal, Elisa/AAB-1990-2019; Jimenez-Izal, ELISA/AAI-9021-2020; Kim, Songkil/R-1217-2016; Dyck, Ondrej/A-3294-2016 

Kim, Songkil/0000-0003-0856-9982; Jimenez-Izal, Elisa/0000-0003-1127-2100; Dyck, Ondrej/0000-0001-8200-9874 

1613-6829},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000399164400036,

title = {The aromaticity of dicupra[10] annulenes},

author = {Rafael Grande-Aztatzi and Jose M. Mercero and Eduard Matito and Gernot Frenking and Jesus M. Ugalde},

doi = {10.1039/c7cp00092h},

issn = {1463-9076},

year  = {2017},

date = {2017-04-01},

journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},

volume = {19},

number = {14},

pages = {9669-9675},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN506,

title = {Prediction of Two-Dimensional Phase of Boron with Anisotropic Electric Conductivity},

author = {Z. H. Cui and E. Jimenez-Izal and A. N. Alexandrova},

url = {<Go to ISI>://WOS:000396975600021},

doi = {10.1021/acs.jpclett.7b00275},

issn = {1948-7185},

year  = {2017},

date = {2017-01-01},

journal = {Journal of Physical Chemistry Letters},

volume = {8},

number = {6},

pages = {1224-1228},

note = {Cui, Zhi-Hao Jimenez-Izal, Elisa Alexandrova, Anastassia N. 

Jimenez-Izal, ELISA/AAI-9021-2020; Cui, Zhi-Hao/ABH-2055-2020; Jimenez-Izal, Elisa/AAB-1990-2019 

Cui, Zhi-Hao/0000-0002-7389-4063; Jimenez-Izal, Elisa/0000-0003-1127-2100},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000390320300003,

title = {The electron-pair density distribution of the 

 1,3Πu excited states of H2},

author = {J. M. Mercero and M. Rodriguez-Mayorga and E. Matito and X. Lopez and J. M. Ugalde},

doi = {10.1139/cjc-2016-0203},

issn = {0008-4042},

year  = {2016},

date = {2016-12-01},

journal = {CANADIAN JOURNAL OF CHEMISTRY},

volume = {94},

number = {12, SI},

pages = {998-1001},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN35,

title = {Structural and optical properties of the naked and passivated Al5Au5 bimetallic nanoclusters},

author = {R. Grande-Aztatzi and E. Formoso and J. M. Mercero and J. M. Matxain and S. J. Grabowski and J. M. Ugalde},

url = {<Go to ISI>://WOS:000373384100019},

doi = {10.1063/1.4943129},

issn = {0021-9606},

year  = {2016},

date = {2016-01-01},

journal = {Journal of Chemical Physics},

volume = {144},

number = {11},

note = {Grande-Aztatzi, Rafael Formoso, Elena Mercero, Jose M. Matxain, Jon M. Grabowski, Slawomir J. Ugalde, Jesus M. 

Mercero, Jose/E-6828-2010; Grabowski, Slawomir J/N-3119-2014; Formoso, Elena/E-6834-2010; Grande-Aztatzi, Rafael/G-4660-2015; Ugalde, Jesus/M-2771-2014; Matxain, Jon M./J-8184-2014 

Mercero, Jose/0000-0003-4857-6685; Formoso, Elena/0000-0002-7106-3717; Grande-Aztatzi, Rafael/0000-0002-1919-4883; Ugalde, Jesus/0000-0001-8980-9751; Matxain, Jon M./0000-0002-6342-0649 

1089-7690},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN34,

title = {The stability of biradicaloid versus closed-shell E(mu-XR) (2) (E = P, As; X = N, P, As) rings. Does aromaticity play a role?},

author = {R. Grande-Aztatzi and J. M. Mercero and J. M. Ugalde},

url = {<Go to ISI>://WOS:000375623100034},

doi = {10.1039/c5cp07263h},

issn = {1463-9076},

year  = {2016},

date = {2016-01-01},

journal = {Physical Chemistry Chemical Physics},

volume = {18},

number = {17},

pages = {11879-11884},

note = {Grande-Aztatzi, Rafael Mercero, Jose M. Ugalde, Jesus M. 

Mercero, Jose/E-6828-2010; Ugalde, Jesus/M-2771-2014; Grande-Aztatzi, Rafael/G-4660-2015 

Mercero, Jose/0000-0003-4857-6685; Ugalde, Jesus/0000-0001-8980-9751; Grande-Aztatzi, Rafael/0000-0002-1919-4883 

1463-9084},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN507,

title = {Metallic and Magnetic 2D Materials Containing Planar Tetracoordinated C and N},

author = {E. Jimenez-Izal and M. Saeys and A. N. Alexandrova},

url = {<Go to ISI>://WOS:000384626800058},

doi = {10.1021/acs.jpcc.6b07612},

issn = {1932-7447},

year  = {2016},

date = {2016-01-01},

journal = {Journal of Physical Chemistry C},

volume = {120},

number = {38},

pages = {21685-21690},

note = {Jimenez-Izal, Elisa Saeys, Mark Alexandrova, Anastassia N. 

Jimenez-Izal, Elisa/AAB-1990-2019; Jimenez-Izal, ELISA/AAI-9021-2020 

Jimenez-Izal, Elisa/0000-0003-1127-2100},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000357027300003,

title = {The Electronic Structure of the Al3- Anion: Is it 

 Aromatic?},

author = {Jose M. Mercero and Eduard Matito and Fernando Ruiperez and Ivan Infante and Xabier Lopez and Jesus M. Ugalde},

doi = {10.1002/chem.201501350},

issn = {0947-6539},

year  = {2015},

date = {2015-06-01},

journal = {CHEMISTRY-A EUROPEAN JOURNAL},

volume = {21},

number = {27},

pages = {9610-9614},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN44,

title = {Recent developments and future prospects of all-metal aromatic compounds},

author = {J. M. Mercero and A. I. Boldyrev and G. Merino and J. M. Ugalde},

url = {<Go to ISI>://WOS:000360654900010},

doi = {10.1039/c5cs00341e},

issn = {0306-0012},

year  = {2015},

date = {2015-01-01},

journal = {Chemical Society Reviews},

volume = {44},

number = {18},

pages = {6519-6534},

note = {Mercero, Jose M. Boldyrev, Alexander I. Merino, Gabriel Ugalde, Jesus M. 

Mercero, Jose/E-6828-2010; Merino, Gabriel/A-1046-2009; Ugalde, Jesus/M-2771-2014; Boldyrev, Alexander I./C-5940-2009 

Mercero, Jose/0000-0003-4857-6685; Ugalde, Jesus/0000-0001-8980-9751; Boldyrev, Alexander I./0000-0002-8277-3669 

1460-4744},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN439,

title = {Planar pentacoordinate carbons in CBe54- derivatives},

author = {R. Grande-Aztatzi and J. L. Cabellos and R. Islas and I. Infante and J. M. Mercero and A. Restrepo and G. Merino},

url = {<Go to ISI>://WOS:000349005900074},

doi = {10.1039/c4cp05659k},

issn = {1463-9076},

year  = {2015},

date = {2015-01-01},

journal = {Physical Chemistry Chemical Physics},

volume = {17},

number = {6},

pages = {4620-4624},

note = {Grande-Aztatzi, Rafael Cabellos, Jose Luis Islas, Rafael Infante, Ivan Mercero, Jose M. Restrepo, Albeiro Merino, Gabriel 

Cabellos, Jose Luis/AAD-9646-2022; Islas, Rafael/B-1656-2012; Infante, Ivan/A-1912-2011; Mercero, Jose/E-6828-2010; Grande-Aztatzi, Rafael/G-4660-2015; Merino, Gabriel/A-1046-2009; Islas, Rafael/T-9977-2019 

Islas, Rafael/0000-0001-5655-107X; Infante, Ivan/0000-0003-3467-9376; Mercero, Jose/0000-0003-4857-6685; Grande-Aztatzi, Rafael/0000-0002-1919-4883; Islas, Rafael/0000-0001-5655-107X 

1463-9084},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN52,

title = {Aluminium in Biological Environments: A Computational Approach},

author = {J. I. Mujika and E. Rezabal and J. M. Mercero and F. Ruiperez and D. Costa and J. M. Ugalde and X. Lopez},

url = {<Go to ISI>://WOS:000219037100002},

doi = {10.5936/csbj.201403002},

issn = {2001-0370},

year  = {2014},

date = {2014-01-01},

journal = {Computational and Structural Biotechnology Journal},

volume = {9},

number = {15},

note = {Mujika, Jon I. Rezabal, Elixabete Mercero, Jose M. Ruiperez, Fernando Costa, Dominique Ugalde, Jesus M. Lopez, Xabier 

Ugalde, Jesus/M-2771-2014; ASTIGARRAGA, ELIXABETE REZABAL/X-6011-2019; Ruiperez, Fernando/H-9744-2013; Mercero, Jose/E-6828-2010; Lopez, Xabier/G-5690-2015; Mujika, Jon/H-7132-2012 

Ugalde, Jesus/0000-0001-8980-9751; ASTIGARRAGA, ELIXABETE REZABAL/0000-0003-0397-6140; Ruiperez, Fernando/0000-0002-5585-245X; Mercero, Jose/0000-0003-4857-6685; Lopez, Xabier/0000-0002-2711-3588; Mujika, Jon/0000-0002-4584-7497},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN49,

title = {Doped Aluminum Cluster Anions: Size Matters},

author = {E. Jimenez-Izal and D. Moreno and J. M. Mercero and J. M. Matxain and M. Audiffred and G. Merino and J. M. Ugalde},

url = {<Go to ISI>://WOS:000337784000009},

doi = {10.1021/jp501496b},

issn = {1089-5639},

year  = {2014},

date = {2014-01-01},

journal = {Journal of Physical Chemistry A},

volume = {118},

number = {24},

pages = {4309-4314},

note = {Jimenez-Izal, Elisa Moreno, Diego Mercero, Jose M. Matxain, Jon M. Audiffred, Martha Merino, Gabriel Ugalde, Jesus M. 

Merino, Gabriel/A-1046-2009; Matxain, Jon M./J-8184-2014; Jimenez-Izal, ELISA/AAI-9021-2020; Jimenez-Izal, Elisa/AAB-1990-2019; Moreno, Diego V/J-8435-2016; Ugalde, Jesus/M-2771-2014; Mercero, Jose/E-6828-2010 

Matxain, Jon M./0000-0002-6342-0649; Ugalde, Jesus/0000-0001-8980-9751; Mercero, Jose/0000-0003-4857-6685; Jimenez-Izal, Elisa/0000-0003-1127-2100 

1520-5215},

keywords = {},

pubstate = {published},

tppubtype = {article}

}