Associate Prof. Jose M. Mercero

@article{lew-yee-2026-a-python-based-module,
  title = {A Python-Based Module for Exploring Machine Learning-Inspired Optimization Algorithms Using Quantum Chemistry},
  author = {Juan Felipe Huan Lew-Yee and Elixabete Rezabal and Xabier Lopez and Mario Piris and Jose M. Mercero},
  journal = {Journal of Chemical Education},
  year = {2026},
  volume = {103},
  number = {7},
  pages = {3929-3937},
  doi = {10.1021/acs.jchemed.5c01470},
  url = {https://doi.org/10.1021/acs.jchemed.5c01470},
}

@article{berti-2025-pt-graphene,
  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},
  journal = {ACS Nano},
  year = {2025},
  volume = {19},
  number = {40},
  pages = {35921--35932},
  doi = {10.1021/acsnano.5c13305},
  url = {https://doi.org/10.1021/acsnano.5c13305},
}

@article{10-1002-cphc-202400713,
  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},
  journal = {ChemPhysChem},
  year = {2025},
  volume = {26},
  number = {3},
  doi = {10.1002/cphc.202400713},
  url = {https://doi.org/10.1002/cphc.202400713},
}

@article{10-1016-bs-aiq-2025-03-001,
  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},
  journal = {Advances in Quantum Chemistry},
  year = {2025},
  volume = {91},
  pages = {169--189},
  doi = {10.1016/bs.aiq.2025.03.001},
  url = {https://doi.org/10.1016/bs.aiq.2025.03.001},
}

@article{10-1039-d4cp00484a,
  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},
  journal = {Phys. Chem. Chem. Phys.},
  year = {2024},
  volume = {26},
  number = {16},
  pages = {12619--12627},
  doi = {10.1039/d4cp00484a},
  url = {https://doi.org/10.1039/d4cp00484a},
}

@article{lew-yee-2026-a-python-based-module,
  title = {A Python-Based Module for Exploring Machine Learning-Inspired Optimization Algorithms Using Quantum Chemistry},
  author = {Juan Felipe Huan Lew-Yee and Elixabete Rezabal and Xabier Lopez and Mario Piris and Jose M. Mercero},
  journal = {Journal of Chemical Education},
  year = {2026},
  volume = {103},
  number = {7},
  pages = {3929-3937},
  doi = {10.1021/acs.jchemed.5c01470},
  url = {https://doi.org/10.1021/acs.jchemed.5c01470},
}

@article{berti-2025-pt-graphene,
  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},
  journal = {ACS Nano},
  year = {2025},
  volume = {19},
  number = {40},
  pages = {35921--35932},
  doi = {10.1021/acsnano.5c13305},
  url = {https://doi.org/10.1021/acsnano.5c13305},
}

@article{10-1002-cphc-202400713,
  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},
  journal = {ChemPhysChem},
  year = {2025},
  volume = {26},
  number = {3},
  doi = {10.1002/cphc.202400713},
  url = {https://doi.org/10.1002/cphc.202400713},
}

@article{10-1016-bs-aiq-2025-03-001,
  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},
  journal = {Advances in Quantum Chemistry},
  year = {2025},
  volume = {91},
  pages = {169--189},
  doi = {10.1016/bs.aiq.2025.03.001},
  url = {https://doi.org/10.1016/bs.aiq.2025.03.001},
}

@article{10-1039-d4cp00484a,
  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},
  journal = {Phys. Chem. Chem. Phys.},
  year = {2024},
  volume = {26},
  number = {16},
  pages = {12619--12627},
  doi = {10.1039/d4cp00484a},
  url = {https://doi.org/10.1039/d4cp00484a},
}

@article{10-1002-cphc-202400095,
  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},
  journal = {ChemPhysChem},
  year = {2024},
  volume = {25},
  number = {12},
  doi = {10.1002/cphc.202400095},
  url = {https://doi.org/10.1002/cphc.202400095},
}

@article{ugartemendia-2024-ptge-co-oxidation,
  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},
  journal = {ChemCatChem},
  year = {2024},
  volume = {16},
  number = {3},
  doi = {10.1002/cctc.202301137},
  url = {https://doi.org/10.1002/cctc.202301137},
}

@article{ugartemendia-2024-ptge-pemfc,
  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},
  journal = {International Journal of Hydrogen Energy},
  year = {2024},
  volume = {89},
  pages = {233--253},
  doi = {10.1016/j.ijhydene.2024.09.279},
  url = {https://doi.org/10.1016/j.ijhydene.2024.09.279},
}

@article{10-1039-d3cp02070c,
  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},
  journal = {Phys. Chem. Chem. Phys.},
  year = {2023},
  volume = {25},
  number = {40},
  pages = {27618--27627},
  doi = {10.1039/d3cp02070c},
  url = {https://doi.org/10.1039/d3cp02070c},
}

@article{10-1021-acs-joc-2c02403,
  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},
  journal = {J. Org. Chem.},
  year = {2023},
  volume = {88},
  number = {2},
  pages = {972--987},
  doi = {10.1021/acs.joc.2c02403},
  url = {https://doi.org/10.1021/acs.joc.2c02403},
}

@article{10-1016-bs-aiq-2023-02-006,
  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},
  journal = {Adv. Quantum Chem.},
  year = {2023},
  volume = {88},
  pages = {229-248},
  doi = {10.1016/bs.aiq.2023.02.006},
  url = {https://doi.org/10.1016/bs.aiq.2023.02.006},
}

@article{10-1002-qua-27043,
  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},
  journal = {International Journal of Quantum Chemistry},
  year = {2023},
  volume = {123},
  number = {5},
  doi = {10.1002/qua.27043},
  url = {https://doi.org/10.1002/qua.27043},
}

@article{10-1002-cphc-202100773,
  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},
  journal = {Chemphyschem},
  year = {2022},
  volume = {23},
  number = {5},
  doi = {10.1002/cphc.202100773},
  url = {https://doi.org/10.1002/cphc.202100773},
}

@article{10-1063-5-0089179,
  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},
  journal = {Journal of Chemical Physics},
  year = {2022},
  volume = {156},
  number = {17},
  doi = {10.1063/5.0089179},
  url = {https://doi.org/10.1063/5.0089179},
}

@article{10-1063-5-0088784,
  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},
  journal = {Aip Advances},
  year = {2022},
  volume = {12},
  number = {7},
  doi = {10.1063/5.0088784},
  url = {https://doi.org/10.1063/5.0088784},
}

@article{10-1021-acs-jpca-1c02305,
  title = {Electronic Structure and Electron Delocalization in Bare and Dressed Boron Pentamer Clusters},
  author = {J. M. Mercero and J. M. Ugalde},
  journal = {Journal of Physical Chemistry A},
  year = {2021},
  volume = {125},
  number = {24},
  pages = {5246-5255},
  doi = {10.1021/acs.jpca.1c02305},
  url = {https://doi.org/10.1021/acs.jpca.1c02305},
}

@article{10-1002-cphc-202100407,
  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},
  journal = {Chemphyschem},
  year = {2021},
  volume = {22},
  number = {15},
  pages = {1603-1610},
  doi = {10.1002/cphc.202100407},
  url = {https://doi.org/10.1002/cphc.202100407},
}

@article{10-1007-s00214-021-02775-4,
  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},
  journal = {Theoretical Chemistry Accounts},
  year = {2021},
  volume = {140},
  number = {6},
  doi = {10.1007/s00214-021-02775-4},
  url = {https://doi.org/10.1007/s00214-021-02775-4},
}

@article{10-1002-chem-201902817,
  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},
  journal = {Chemistry-a European Journal},
  year = {2019},
  volume = {25},
  number = {53},
  pages = {12431-12438},
  doi = {10.1002/chem.201902817},
  url = {https://doi.org/10.1002/chem.201902817},
}

@article{10-1039-c8cp91727b,
  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},
  journal = {Physical Chemistry Chemical Physics},
  year = {2018},
  volume = {20},
  number = {17},
  pages = {12323-12323},
  doi = {10.1039/c8cp91727b},
  url = {https://doi.org/10.1039/c8cp91727b},
}

@article{10-1039-c7cp00092h,
  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},
  journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
  year = {2017},
  volume = {19},
  number = {14},
  pages = {9669-9675},
  doi = {10.1039/c7cp00092h},
  url = {https://doi.org/10.1039/c7cp00092h},
}

@article{10-1039-c5cp07263h,
  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},
  journal = {Physical Chemistry Chemical Physics},
  year = {2016},
  volume = {18},
  number = {17},
  pages = {11879-11884},
  doi = {10.1039/c5cp07263h},
  url = {https://doi.org/10.1039/c5cp07263h},
}

@article{10-1139-cjc-2016-0203,
  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},
  journal = {CANADIAN JOURNAL OF CHEMISTRY},
  year = {2016},
  volume = {94(12},
  number = {12, SI},
  pages = {SI), 998-1001},
  doi = {10.1139/cjc-2016-0203},
  url = {https://doi.org/10.1139/cjc-2016-0203},
}

@article{10-1063-1-4943129,
  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},
  journal = {Journal of Chemical Physics},
  year = {2016},
  volume = {144},
  number = {11},
  doi = {10.1063/1.4943129},
  url = {https://doi.org/10.1063/1.4943129},
}

@article{10-1002-chem-201501350,
  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},
  journal = {CHEMISTRY-A EUROPEAN JOURNAL},
  year = {2015},
  volume = {21},
  number = {27},
  pages = {9610-9614},
  doi = {10.1002/chem.201501350},
  url = {https://doi.org/10.1002/chem.201501350},
}

@article{10-1039-c5cs00341e,
  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},
  journal = {Chemical Society Reviews},
  year = {2015},
  volume = {44},
  number = {18},
  pages = {6519-6534},
  doi = {10.1039/c5cs00341e},
  url = {https://doi.org/10.1039/c5cs00341e},
}

@article{10-1039-c4cp05659k,
  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},
  journal = {Physical Chemistry Chemical Physics},
  year = {2015},
  volume = {17},
  number = {6},
  pages = {4620-4624},
  doi = {10.1039/c4cp05659k},
  url = {https://doi.org/10.1039/c4cp05659k},
}

@article{10-1021-jp501496b,
  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},
  journal = {Journal of Physical Chemistry A},
  year = {2014},
  volume = {118},
  number = {24},
  pages = {4309-4314},
  doi = {10.1021/jp501496b},
  url = {https://doi.org/10.1021/jp501496b},
}

@article{10-5936-csbj-201403002,
  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},
  journal = {Computational and Structural Biotechnology Journal},
  year = {2014},
  volume = {9},
  number = {15},
  doi = {10.5936/csbj.201403002},
  url = {https://doi.org/10.5936/csbj.201403002},
}

@article{10-1002-jrs-4063,
  title = {Vibrational spectroscopy of self-assembling aromatic peptide derivates},
  author = {W. Nuansing and A. Rebollo and J. M. Mercero and J. Zuniga and A. M. Bittner},
  journal = {Journal of Raman Spectroscopy},
  year = {2012},
  volume = {43},
  number = {10},
  pages = {1397-1406},
  doi = {10.1002/jrs.4063},
  url = {https://doi.org/10.1002/jrs.4063},
}

@article{10-1016-j-cplett-2012-02-041,
  title = {sp(3) Hybrid orbitals and ionization energies of methane from PNOF5},
  author = {J. M. Matxain and M. Piris and J. M. Mercero and X. Lopez and J. M. Ugalde},
  journal = {Chemical Physics Letters},
  year = {2012},
  volume = {531},
  pages = {272-274},
  doi = {10.1016/j.cplett.2012.02.041},
  url = {https://doi.org/10.1016/j.cplett.2012.02.041},
}

@article{10-1016-j-cplett-2011-11-030,
  title = {Planar tetracoordinate carbon in CE42- (E = Al-Tl) clusters},
  author = {A. C. Castro and M. Audiffred and J. M. Mercero and J. M. Ugalde and M. A. Mendez-Rojas and G. Merino},
  journal = {Chemical Physics Letters},
  year = {2012},
  volume = {519-20},
  pages = {29-33},
  doi = {10.1016/j.cplett.2011.11.030},
  url = {https://doi.org/10.1016/j.cplett.2011.11.030},
}

@article{10-1039-c2cp40839b,
  title = {CBe5E- (E = Al, Ga, In, Tl): planar pentacoordinate carbon in heptaatomic clusters},
  author = {A. C. Castro and G. Martinez-Guajardo and T. Johnson and J. M. Ugalde and Y. B. Wu and J. M. Mercero and T. Heine and K. J. Donald and G. Merino},
  journal = {Physical Chemistry Chemical Physics},
  year = {2012},
  volume = {14},
  number = {43},
  pages = {14764-14768},
  doi = {10.1039/c2cp40839b},
  url = {https://doi.org/10.1039/c2cp40839b},
}

@article{10-1021-ja8095043,
  title = {Sandwich Complexes of the Metalloaromatic eta(3)-Al3R3 Ligand},
  author = {J. M. Mercero and M. Piris and J. M. Matxain and X. Lopez and J. M. Ugalde},
  journal = {Journal of the American Chemical Society},
  year = {2009},
  volume = {131},
  number = {20},
  pages = {6949-+},
  doi = {10.1021/ja8095043},
  url = {https://doi.org/10.1021/ja8095043},
}

@article{10-1002-chem-200800376,
  title = {Magnetic Endohedral Transition-Metal-Doped Semiconduncting-Nanoclusters},
  author = {J. M. Matxain and E. Formoso and J. M. Mercero and M. Piris and X. Lopez and J. M. Ugalde},
  journal = {Chemistry-a European Journal},
  year = {2008},
  volume = {14},
  number = {28},
  pages = {8547-8554},
  doi = {10.1002/chem.200800376},
  url = {https://doi.org/10.1002/chem.200800376},
}

@article{10-1002-cphc-200700335,
  title = {Protein side chains facilitate Mg/Al exchange in model protein binding sites},
  author = {E. Rezabal and J. M. Mercero and X. Lopez and J. M. Ugalde},
  journal = {Chemphyschem},
  year = {2007},
  volume = {8},
  number = {14},
  pages = {2119-2124},
  doi = {10.1002/cphc.200700335},
  url = {https://doi.org/10.1002/cphc.200700335},
}

@article{10-1021-jp073773j,
  title = {New solids based on B12N12 fullerenes},
  author = {J. M. Matxain and L. A. Eriksson and J. M. Mercero and X. Lopez and M. Piris and J. M. Ugalde and J. Poater and E. Matito and M. Sola},
  journal = {JOURNAL OF PHYSICAL CHEMISTRY C},
  year = {2007},
  volume = {111},
  number = {36},
  pages = {13354-13360},
  doi = {10.1021/jp073773j},
  url = {https://doi.org/10.1021/jp073773j},
}

@article{10-1002-cphc-200700428,
  title = {Endohedral stannaspherenes Mn@Sn-12 and its dimer: Ferromagnetic or antiferromagnetic?},
  author = {J. M. Matxain and M. Piris and E. Formoso and J. M. Mercero and X. Lopez and J. M. Ugalde},
  journal = {Chemphyschem},
  year = {2007},
  volume = {8},
  number = {14},
  pages = {2096-2099},
  doi = {10.1002/cphc.200700428},
  url = {https://doi.org/10.1002/cphc.200700428},
}

@article{10-1021-ic7004776,
  title = {Complexation of Al-III by aromatic amino acids in the gas phase},
  author = {E. Rezabal and T. Marino and J. M. Mercero and N. Russo and J. M. Ugalde},
  journal = {Inorganic Chemistry},
  year = {2007},
  volume = {46},
  number = {16},
  pages = {6413-6419},
  doi = {10.1021/ic7004776},
  url = {https://doi.org/10.1021/ic7004776},
}

@article{10-1021-ct700027n,
  title = {Assessment of approximate density functional methods for the study of the interactions of Al(III) with aromatic amino acids},
  author = {E. Rezabal and T. Marino and J. M. Mercero and N. Russo and J. M. Ugalde},
  journal = {Journal of Chemical Theory and Computation},
  year = {2007},
  volume = {3},
  number = {5},
  pages = {1830-1836},
  doi = {10.1021/ct700027n},
  url = {https://doi.org/10.1021/ct700027n},
}

@article{10-1016-j-jinorgbio-2007-06-010,
  title = {A theoretical study of the principles regulating the specificity for Al(III) against Mg(II) in protein cavities},
  author = {E. Rezabal and J. M. Mercero and X. Lopez and J. M. Ugalde},
  journal = {Journal of Inorganic Biochemistry},
  year = {2007},
  volume = {101},
  number = {9},
  pages = {1192-1200},
  doi = {10.1016/j.jinorgbio.2007.06.010},
  url = {https://doi.org/10.1016/j.jinorgbio.2007.06.010},
}

@article{10-1002-chem-200600106,
  title = {Sandwich complexes based on the "All-Metal" Al-4(2-) aromatic ring},
  author = {J. M. Mercero and E. Formoso and J. M. Matxain and L. A. Eriksson and J. M. Ugalde},
  journal = {Chemistry-a European Journal},
  year = {2006},
  volume = {12},
  number = {17},
  pages = {4495-4502},
  doi = {10.1002/chem.200600106},
  url = {https://doi.org/10.1002/chem.200600106},
}

@article{10-1021-jp0604037,
  title = {Reaction mechanism of the acidic hydrolysis of highly twisted amides: Rate acceleration caused by the twist of the amide bond},
  author = {J. I. Mujika and E. Formoso and J. M. Mercero and X. Lopez},
  journal = {Journal of Physical Chemistry B},
  year = {2006},
  volume = {110},
  number = {30},
  pages = {15000-15011},
  doi = {10.1021/jp0604037},
  url = {https://doi.org/10.1021/jp0604037},
}

@article{10-1021-ja054142a,
  title = {On the affinity regulation of the metal-ion-dependent adhesion sites in integrins},
  author = {E. San Sebastian and J. M. Mercero and R. H. Stote and A. Dejaegere and F. P. Cossio and X. Lopez},
  journal = {Journal of the American Chemical Society},
  year = {2006},
  volume = {128},
  number = {11},
  pages = {3554-3563},
  doi = {10.1021/ja054142a},
  url = {https://doi.org/10.1021/ja054142a},
}

@article{10-1088-0957-4484-17-16-018,
  title = {Electronic excitation energies of ZniSi nanoparticles},
  author = {J. M. Matxain and L. A. Eriksson and J. M. Mercero and J. M. Ugalde and E. Spano and S. Hamad and C. R. A. Catlow},
  journal = {Nanotechnology},
  year = {2006},
  volume = {17},
  number = {16},
  pages = {4100-4105},
  doi = {10.1088/0957-4484/17/16/018},
  url = {https://doi.org/10.1088/0957-4484/17/16/018},
}

@article{10-1209-epl-i2006-10335-x,
  title = {Counterintuitive effects of the electron correlation in the first-excited (1)Sigma(+)(g) state of the hydrogen molecule},
  author = {J. Wang and J. M. Mercero and I. Silanes and J. M. Ugalde},
  journal = {Europhysics Letters},
  year = {2006},
  volume = {76},
  number = {5},
  pages = {808-814},
  doi = {10.1209/epl/i2006-10335-x},
  url = {https://doi.org/10.1209/epl/i2006-10335-x},
}

@article{10-1021-om050790r,
  title = {Comparison of Ti, Zr, and Hf as cations for metallocene-catalyzed olefin polymerization},
  author = {I. Silanes and J. M. Mercero and J. M. Ugalde},
  journal = {Organometallics},
  year = {2006},
  volume = {25},
  number = {19},
  pages = {4483-4490},
  doi = {10.1021/om050790r},
  url = {https://doi.org/10.1021/om050790r},
}

@article{10-1016-j-jinorgbio-2005-12-007,
  title = {A study of the coordination shell of aluminum(III) and magnesium(II) in model protein of the complex formation and environments: Thermodynamics metal exchange reactions},
  author = {E. Rezabal and J. M. Mercero and X. Lopez and J. M. Ugalde},
  journal = {Journal of Inorganic Biochemistry},
  year = {2006},
  volume = {100},
  number = {3},
  pages = {374-384},
  doi = {10.1016/j.jinorgbio.2005.12.007},
  url = {https://doi.org/10.1016/j.jinorgbio.2005.12.007},
}

@article{10-1021-ja044873v,
  title = {Water-promoted hydrolysis of a highly twisted amide: Rate acceleration caused by the twist of the amide bond},
  author = {J. I. Mujika and J. M. Mercero and X. Lopez},
  journal = {Journal of the American Chemical Society},
  year = {2005},
  volume = {127},
  number = {12},
  pages = {4445-4453},
  doi = {10.1021/ja044873v},
  url = {https://doi.org/10.1021/ja044873v},
}

@article{10-1016-j-ijms-2004-09-018,
  title = {Theoretical methods that help understanding the structure and reactivity of gas phase ions},
  author = {J. M. Mercero and J. M. Matxain and X. Lopez and D. M. York and A. Largo and L. A. Eriksson and J. M. Ugalde},
  journal = {International Journal of Mass Spectrometry},
  year = {2005},
  volume = {240},
  number = {1},
  pages = {37-99},
  doi = {10.1016/j.ijms.2004.09.018},
  url = {https://doi.org/10.1016/j.ijms.2004.09.018},
}

@article{10-1021-ja051544,
  title = {A joint experimental and theoretical study of cation-pi interactions: Multiple-decker sandwich complexes of ferrocene with alkali metal ions (Li+, Na+, K+, Rb+, Cs+)},
  author = {A. H. Ilkhechi and J. M. Mercero and I. Silanes and M. Bolte and M. Scheibitz and H. W. Lerner and J. M. Ugalde and M. Wagner},
  journal = {Journal of the American Chemical Society},
  year = {2005},
  volume = {127},
  number = {30},
  pages = {10656-10666},
  doi = {10.1021/ja051544+},
  url = {https://doi.org/10.1021/ja051544+},
}

@article{10-1002-qua-20075,
  title = {The first solvation shell of aluminum(III) and magnesium(II) cations in a protein model environment},
  author = {J. M. Mercero and J. M. Matxain and E. Rezabal and X. Lopez and J. M. Ugalde},
  journal = {International Journal of Quantum Chemistry},
  year = {2004},
  volume = {98},
  number = {4},
  pages = {409-424},
  doi = {10.1002/qua.20075},
  url = {https://doi.org/10.1002/qua.20075},
}

@article{10-1021-ja039074b,
  title = {Sandwich-like complexes based on "all-metal" (Al-4(2-)) aromatic compounds},
  author = {J. M. Mercero and J. M. Ugalde},
  journal = {Journal of the American Chemical Society},
  year = {2004},
  volume = {126},
  number = {11},
  pages = {3380-3381},
  doi = {10.1021/ja039074b},
  url = {https://doi.org/10.1021/ja039074b},
}

@article{10-1002-anie-200460498,
  title = {Mono- and multidecker sandwich-like complexes of the tetraazacyclobutadiene aromatic ring},
  author = {J. M. Mercero and J. M. Matxain and J. M. Ugalde},
  journal = {Angewandte Chemie-International Edition},
  year = {2004},
  volume = {43},
  number = {41},
  pages = {5485-5488},
  doi = {10.1002/anie.200460498},
  url = {https://doi.org/10.1002/anie.200460498},
}

@article{10-1080-00268970412331292768,
  title = {Discordant results on the FeO++H-2 reaction reconciled by quantum Monte Carlo theory},
  author = {J. M. Matxain and J. M. Mercero and A. Irigoras and J. M. Ugalde},
  journal = {Molecular Physics},
  year = {2004},
  volume = {102},
  number = {23-24},
  pages = {2635-2637},
  doi = {10.1080/00268970412331292768},
  url = {https://doi.org/10.1080/00268970412331292768},
}

@article{10-1021-jp037195s,
  title = {Clusters of II-VI materials: CdiXi},
  author = {J. M. Matxain and J. M. Mercero and J. E. Fowler and J. M. Ugalde},
  journal = {Journal of Physical Chemistry A},
  year = {2004},
  volume = {108},
  number = {47},
  pages = {10502-10508},
  doi = {10.1021/jp037195s},
  url = {https://doi.org/10.1021/jp037195s},
}

@article{10-1016-s0009-2614-03-00988-6,
  title = {The electronic states of Fe-2(+)},
  author = {A. Irigoras and M. D. Michelini and E. Sicilia and N. Russo and J. M. Mercero and J. M. Ugalde},
  journal = {Chemical Physics Letters},
  year = {2003},
  volume = {376},
  number = {3-4},
  pages = {310-317},
  doi = {10.1016/s0009-2614(03)00988-6},
  url = {https://doi.org/10.1016/s0009-2614(03)00988-6},
}

@article{10-1016-j-chemphys-2003-08-031,
  title = {Incremental binding free energies of aluminum (III) vs. magnesium (II) complexes},
  author = {J. M. Mercero and J. I. Mujika and J. M. Matxain and X. Lopez and J. M. Ugalde},
  journal = {Chemical Physics},
  year = {2003},
  volume = {295},
  number = {2},
  pages = {175-184},
  doi = {10.1016/j.chemphys.2003.08.031},
  url = {https://doi.org/10.1016/j.chemphys.2003.08.031},
}

@article{10-1021-ja0264504,
  title = {Electronic excitation energies of ZniOi clusters},
  author = {J. M. Matxain and J. M. Mercero and J. E. Fowler and J. M. Ugalde},
  journal = {Journal of the American Chemical Society},
  year = {2003},
  volume = {125},
  number = {31},
  pages = {9494-9499},
  doi = {10.1021/ja0264504},
  url = {https://doi.org/10.1021/ja0264504},
}

@inproceedings{rn171,
  title = {Electron correlation: Quantum chemistry's holy grail},
  author = {J. M. Mercero and E. Valderrama and J. M. Ugalde},
  journal = {Metal-Ligand Interactions},
  year = {2003},
  volume = {116},
  pages = {205-239},
  doi = {10.1007/978-94-010-0191-5_10},
  url = {https://doi.org/10.1007/978-94-010-0191-5_10},
}

@article{10-1021-jp035226d,
  title = {Clusters of group II-VI materials: CdiOi (i <= 15)},
  author = {J. M. Matxain and J. M. Mercero and J. E. Fowler and J. M. Ugalde},
  journal = {Journal of Physical Chemistry A},
  year = {2003},
  volume = {107},
  number = {46},
  pages = {9918-9923},
  doi = {10.1021/jp035226d},
  url = {https://doi.org/10.1021/jp035226d},
}

@article{10-1021-jp035228y,
  title = {A theoretical evaluation of the pK(a) for twisted amides using density functional theory and dielectric continuum methods},
  author = {J. I. Mujika and J. M. Mercero and X. Lopez},
  journal = {Journal of Physical Chemistry A},
  year = {2003},
  volume = {107},
  number = {31},
  pages = {6099-6107},
  doi = {10.1021/jp035228y},
  url = {https://doi.org/10.1021/jp035228y},
}

@article{10-1021-jp014128u,
  title = {Hydrogen-bonding interactions between formic acid and pyridine},
  author = {M. J. Fernandez-Berridi and J. J. Iruin and L. Irusta and J. M. Mercero and J. M. Ugalde},
  journal = {Journal of Physical Chemistry A},
  year = {2002},
  volume = {106},
  number = {16},
  pages = {4187-4191},
  doi = {10.1021/jp014128u},
  url = {https://doi.org/10.1021/jp014128u},
}

@article{10-1103-physreve-66-026408,
  title = {Atomic charge states in a weakly coupled plasma environment},
  author = {I. Silanes and J. M. Mercero and J. M. Ugalde},
  journal = {Physical Review E},
  year = {2002},
  volume = {66},
  number = {2},
  doi = {10.1103/PhysRevE.66.026408},
  url = {https://doi.org/10.1103/PhysRevE.66.026408},
}

@article{10-1002-qua-952,
  title = {Aluminum (III) interactions with the side chains of aromatic aminoacids},
  author = {J. M. Mercero and J. M. Matxain and X. Lopez and J. E. Fowler and J. M. Ugalde},
  journal = {International Journal of Quantum Chemistry},
  year = {2002},
  volume = {90},
  number = {2},
  pages = {859-881},
  doi = {10.1002/qua.952},
  url = {https://doi.org/10.1002/qua.952},
}

@article{10-1088-0953-4075-34-3-306,
  title = {The separation of the dynamical and non-dynamical electron correlation effects},
  author = {E. Valderrama and J. M. Mercero and J. M. Ugalde},
  journal = {Journal of Physics B-Atomic Molecular and Optical Physics},
  year = {2001},
  volume = {34},
  number = {3},
  pages = {275-283},
  doi = {10.1088/0953-4075/34/3/306},
  url = {https://doi.org/10.1088/0953-4075/34/3/306},
}

@article{10-1021-ja003103q,
  title = {The ferrocene-lithium cation complex in the gas phase},
  author = {A. Irigoras and J. M. Mercero and I. Silanes and J. M. Ugalde},
  journal = {Journal of the American Chemical Society},
  year = {2001},
  volume = {123},
  number = {21},
  pages = {5040-5043},
  doi = {10.1021/ja003103q},
  url = {https://doi.org/10.1021/ja003103q},
}

@article{10-1103-physreva-64-053201,
  title = {Small clusters of group-(II-VI) materials: ZniXi},
  author = {J. M. Matxain and J. M. Mercero and J. E. Fowler and J. M. Ugalde},
  journal = {Physical Review A},
  year = {2001},
  volume = {64},
  number = {5},
  doi = {10.1103/PhysRevA.64.053201},
  url = {https://doi.org/10.1103/PhysRevA.64.053201},
}

@article{10-1021-jp0112121,
  title = {Aluminum (III) interactions with sulfur-containing amino acid chains},
  author = {J. M. Mercero and A. Irigoras and X. Lopez and J. E. Fowler and J. M. Ugalde},
  journal = {Journal of Physical Chemistry A},
  year = {2001},
  volume = {105},
  number = {31},
  pages = {7446-7453},
  doi = {10.1021/jp0112121},
  url = {https://doi.org/10.1021/jp0112121},
}

@article{10-1002-sici-1096-987x-20000115-21-1-lt-43-aid-jcc5-gt-3-0-co-2-8,
  title = {Quantum mechanical calculations on phosphate hydrolysis reactions},
  author = {J. M. Mercero and P. Barrett and C. W. Lam and J. E. Fowler and J. M. Ugalde and L. G. Pedersen},
  journal = {Journal of Computational Chemistry},
  year = {2000},
  volume = {21},
  number = {1},
  pages = {43-51},
  doi = {10.1002/(sici)1096-987x(20000115)21:1<43::aid-jcc5>3.0.co;2-8},
  url = {https://doi.org/10.1002/(sici)1096-987x(20000115)21:1<43::aid-jcc5>3.0.co;2-8},
}

@article{10-1021-jp992415g,
  title = {Aluminum(III) interactions with the acid derivative amino acid chains},
  author = {J. M. Mercero and J. E. Fowler and J. M. Ugalde},
  journal = {Journal of Physical Chemistry A},
  year = {2000},
  volume = {104},
  number = {30},
  pages = {7053-7060},
  doi = {10.1021/jp992415g},
  url = {https://doi.org/10.1021/jp992415g},
}

@article{10-1103-physreva-60-4375,
  title = {Electronic structures of the bound excited quartet states of the helium anion},
  author = {J. M. Mercero and J. M. Elorza and J. M. Ugalde and R. J. Boyd},
  journal = {Physical Review A},
  year = {1999},
  volume = {60},
  number = {6},
  pages = {4375-4378},
  doi = {10.1103/PhysRevA.60.4375},
  url = {https://doi.org/10.1103/PhysRevA.60.4375},
}

@article{10-1103-physreva-59-4255,
  title = {Atomic configuration-interaction electron-electron counterbalance densities},
  author = {J. M. Mercero and J. E. Fowler and C. Sarasola and J. M. Ugalde},
  journal = {Physical Review A},
  year = {1999},
  volume = {59},
  number = {6},
  pages = {4255-4258},
  doi = {10.1103/PhysRevA.59.4255},
  url = {https://doi.org/10.1103/PhysRevA.59.4255},
}

@article{10-1021-jp973365n,
  title = {Molecular and electronic structures of (TiXH6)(0/-)},
  author = {A. Garcia and J. M. Mercero and J. E. Fowler and J. M. Ugalde},
  journal = {Journal of Physical Chemistry A},
  year = {1998},
  volume = {102},
  number = {11},
  pages = {2055-2064},
  doi = {10.1021/jp973365n},
  url = {https://doi.org/10.1021/jp973365n},
}

@article{10-1103-physreva-57-2550,
  title = {Bound excited states of H- and He- in the statically screened Coulomb potential},
  author = {J. M. Mercero and J. E. Fowler and C. Sarasola and J. M. Ugalde},
  journal = {Physical Review A},
  year = {1998},
  volume = {57},
  number = {4},
  pages = {2550-2555},
  doi = {10.1103/PhysRevA.57.2550},
  url = {https://doi.org/10.1103/PhysRevA.57.2550},
}

@article{10-1021-jp981146b,
  title = {Aluminum(III) interactions with the acidic amino acid chains},
  author = {J. M. Mercero and J. E. Fowler and J. M. Ugalde},
  journal = {Journal of Physical Chemistry A},
  year = {1998},
  volume = {102},
  number = {35},
  pages = {7006-7012},
  doi = {10.1021/jp981146b},
  url = {https://doi.org/10.1021/jp981146b},
}

@article{10-1021-jp9712720,
  title = {Molecular and electronic structures of TiXH6+ (X=B, Al, Ga) compounds},
  author = {A. Garcia and J. M. Mercero and J. M. Ugalde},
  journal = {Journal of Physical Chemistry A},
  year = {1997},
  volume = {101},
  number = {33},
  pages = {5953-5957},
  doi = {10.1021/jp9712720},
  url = {https://doi.org/10.1021/jp9712720},
}

@article{10-1021-jp970585s,
  title = {Ab-initio studies of alternant X2Y2 rings (X=N, P, As, and Sb and Y=O, S, Se, and Te). Planar versus butterfly structures},
  author = {J. M. Mercero and X. Lopez and J. E. Fowler and J. M. Ugalde},
  journal = {Journal of Physical Chemistry A},
  year = {1997},
  volume = {101},
  number = {30},
  pages = {5574-5579},
  doi = {10.1021/jp970585s},
  url = {https://doi.org/10.1021/jp970585s},
}

@article{10-1002-chem-200600106,
  title = {Sandwich complexes based on the "All-Metal" Al-4(2-) aromatic ring},
  author = {J. M. Mercero and E. Formoso and J. M. Matxain and L. A. Eriksson and J. M. Ugalde},
  journal = {Chemistry-a European Journal},
  year = {2006},
  volume = {12},
  number = {17},
  pages = {4495-4502},
  doi = {10.1002/chem.200600106},
  url = {https://doi.org/10.1002/chem.200600106},
}

@article{10-1021-jp0604037,
  title = {Reaction mechanism of the acidic hydrolysis of highly twisted amides: Rate acceleration caused by the twist of the amide bond},
  author = {J. I. Mujika and E. Formoso and J. M. Mercero and X. Lopez},
  journal = {Journal of Physical Chemistry B},
  year = {2006},
  volume = {110},
  number = {30},
  pages = {15000-15011},
  doi = {10.1021/jp0604037},
  url = {https://doi.org/10.1021/jp0604037},
}

@article{10-1021-ja054142a,
  title = {On the affinity regulation of the metal-ion-dependent adhesion sites in integrins},
  author = {E. San Sebastian and J. M. Mercero and R. H. Stote and A. Dejaegere and F. P. Cossio and X. Lopez},
  journal = {Journal of the American Chemical Society},
  year = {2006},
  volume = {128},
  number = {11},
  pages = {3554-3563},
  doi = {10.1021/ja054142a},
  url = {https://doi.org/10.1021/ja054142a},
}

@article{10-1088-0957-4484-17-16-018,
  title = {Electronic excitation energies of ZniSi nanoparticles},
  author = {J. M. Matxain and L. A. Eriksson and J. M. Mercero and J. M. Ugalde and E. Spano and S. Hamad and C. R. A. Catlow},
  journal = {Nanotechnology},
  year = {2006},
  volume = {17},
  number = {16},
  pages = {4100-4105},
  doi = {10.1088/0957-4484/17/16/018},
  url = {https://doi.org/10.1088/0957-4484/17/16/018},
}

@article{10-1209-epl-i2006-10335-x,
  title = {Counterintuitive effects of the electron correlation in the first-excited (1)Sigma(+)(g) state of the hydrogen molecule},
  author = {J. Wang and J. M. Mercero and I. Silanes and J. M. Ugalde},
  journal = {Europhysics Letters},
  year = {2006},
  volume = {76},
  number = {5},
  pages = {808-814},
  doi = {10.1209/epl/i2006-10335-x},
  url = {https://doi.org/10.1209/epl/i2006-10335-x},
}

@article{10-1021-om050790r,
  title = {Comparison of Ti, Zr, and Hf as cations for metallocene-catalyzed olefin polymerization},
  author = {I. Silanes and J. M. Mercero and J. M. Ugalde},
  journal = {Organometallics},
  year = {2006},
  volume = {25},
  number = {19},
  pages = {4483-4490},
  doi = {10.1021/om050790r},
  url = {https://doi.org/10.1021/om050790r},
}

@article{10-1016-j-jinorgbio-2005-12-007,
  title = {A study of the coordination shell of aluminum(III) and magnesium(II) in model protein of the complex formation and environments: Thermodynamics metal exchange reactions},
  author = {E. Rezabal and J. M. Mercero and X. Lopez and J. M. Ugalde},
  journal = {Journal of Inorganic Biochemistry},
  year = {2006},
  volume = {100},
  number = {3},
  pages = {374-384},
  doi = {10.1016/j.jinorgbio.2005.12.007},
  url = {https://doi.org/10.1016/j.jinorgbio.2005.12.007},
}

@article{10-1021-ja044873v,
  title = {Water-promoted hydrolysis of a highly twisted amide: Rate acceleration caused by the twist of the amide bond},
  author = {J. I. Mujika and J. M. Mercero and X. Lopez},
  journal = {Journal of the American Chemical Society},
  year = {2005},
  volume = {127},
  number = {12},
  pages = {4445-4453},
  doi = {10.1021/ja044873v},
  url = {https://doi.org/10.1021/ja044873v},
}

@article{10-1016-j-ijms-2004-09-018,
  title = {Theoretical methods that help understanding the structure and reactivity of gas phase ions},
  author = {J. M. Mercero and J. M. Matxain and X. Lopez and D. M. York and A. Largo and L. A. Eriksson and J. M. Ugalde},
  journal = {International Journal of Mass Spectrometry},
  year = {2005},
  volume = {240},
  number = {1},
  pages = {37-99},
  doi = {10.1016/j.ijms.2004.09.018},
  url = {https://doi.org/10.1016/j.ijms.2004.09.018},
}

@article{10-1021-ja051544,
  title = {A joint experimental and theoretical study of cation-pi interactions: Multiple-decker sandwich complexes of ferrocene with alkali metal ions (Li+, Na+, K+, Rb+, Cs+)},
  author = {A. H. Ilkhechi and J. M. Mercero and I. Silanes and M. Bolte and M. Scheibitz and H. W. Lerner and J. M. Ugalde and M. Wagner},
  journal = {Journal of the American Chemical Society},
  year = {2005},
  volume = {127},
  number = {30},
  pages = {10656-10666},
  doi = {10.1021/ja051544+},
  url = {https://doi.org/10.1021/ja051544+},
}

@article{10-1002-qua-20075,
  title = {The first solvation shell of aluminum(III) and magnesium(II) cations in a protein model environment},
  author = {J. M. Mercero and J. M. Matxain and E. Rezabal and X. Lopez and J. M. Ugalde},
  journal = {International Journal of Quantum Chemistry},
  year = {2004},
  volume = {98},
  number = {4},
  pages = {409-424},
  doi = {10.1002/qua.20075},
  url = {https://doi.org/10.1002/qua.20075},
}

@article{10-1021-ja039074b,
  title = {Sandwich-like complexes based on "all-metal" (Al-4(2-)) aromatic compounds},
  author = {J. M. Mercero and J. M. Ugalde},
  journal = {Journal of the American Chemical Society},
  year = {2004},
  volume = {126},
  number = {11},
  pages = {3380-3381},
  doi = {10.1021/ja039074b},
  url = {https://doi.org/10.1021/ja039074b},
}

@article{10-1002-anie-200460498,
  title = {Mono- and multidecker sandwich-like complexes of the tetraazacyclobutadiene aromatic ring},
  author = {J. M. Mercero and J. M. Matxain and J. M. Ugalde},
  journal = {Angewandte Chemie-International Edition},
  year = {2004},
  volume = {43},
  number = {41},
  pages = {5485-5488},
  doi = {10.1002/anie.200460498},
  url = {https://doi.org/10.1002/anie.200460498},
}

@article{10-1080-00268970412331292768,
  title = {Discordant results on the FeO++H-2 reaction reconciled by quantum Monte Carlo theory},
  author = {J. M. Matxain and J. M. Mercero and A. Irigoras and J. M. Ugalde},
  journal = {Molecular Physics},
  year = {2004},
  volume = {102},
  number = {23-24},
  pages = {2635-2637},
  doi = {10.1080/00268970412331292768},
  url = {https://doi.org/10.1080/00268970412331292768},
}

@article{10-1021-jp037195s,
  title = {Clusters of II-VI materials: CdiXi},
  author = {J. M. Matxain and J. M. Mercero and J. E. Fowler and J. M. Ugalde},
  journal = {Journal of Physical Chemistry A},
  year = {2004},
  volume = {108},
  number = {47},
  pages = {10502-10508},
  doi = {10.1021/jp037195s},
  url = {https://doi.org/10.1021/jp037195s},
}

@article{10-1016-s0009-2614-03-00988-6,
  title = {The electronic states of Fe-2(+)},
  author = {A. Irigoras and M. D. Michelini and E. Sicilia and N. Russo and J. M. Mercero and J. M. Ugalde},
  journal = {Chemical Physics Letters},
  year = {2003},
  volume = {376},
  number = {3-4},
  pages = {310-317},
  doi = {10.1016/s0009-2614(03)00988-6},
  url = {https://doi.org/10.1016/s0009-2614(03)00988-6},
}

@article{10-1016-j-chemphys-2003-08-031,
  title = {Incremental binding free energies of aluminum (III) vs. magnesium (II) complexes},
  author = {J. M. Mercero and J. I. Mujika and J. M. Matxain and X. Lopez and J. M. Ugalde},
  journal = {Chemical Physics},
  year = {2003},
  volume = {295},
  number = {2},
  pages = {175-184},
  doi = {10.1016/j.chemphys.2003.08.031},
  url = {https://doi.org/10.1016/j.chemphys.2003.08.031},
}

@article{10-1021-ja0264504,
  title = {Electronic excitation energies of ZniOi clusters},
  author = {J. M. Matxain and J. M. Mercero and J. E. Fowler and J. M. Ugalde},
  journal = {Journal of the American Chemical Society},
  year = {2003},
  volume = {125},
  number = {31},
  pages = {9494-9499},
  doi = {10.1021/ja0264504},
  url = {https://doi.org/10.1021/ja0264504},
}

@inproceedings{rn171,
  title = {Electron correlation: Quantum chemistry's holy grail},
  author = {J. M. Mercero and E. Valderrama and J. M. Ugalde},
  journal = {Metal-Ligand Interactions},
  year = {2003},
  volume = {116},
  pages = {205-239},
  doi = {10.1007/978-94-010-0191-5_10},
  url = {https://doi.org/10.1007/978-94-010-0191-5_10},
}

@article{10-1021-jp035226d,
  title = {Clusters of group II-VI materials: CdiOi (i <= 15)},
  author = {J. M. Matxain and J. M. Mercero and J. E. Fowler and J. M. Ugalde},
  journal = {Journal of Physical Chemistry A},
  year = {2003},
  volume = {107},
  number = {46},
  pages = {9918-9923},
  doi = {10.1021/jp035226d},
  url = {https://doi.org/10.1021/jp035226d},
}

@article{10-1021-jp035228y,
  title = {A theoretical evaluation of the pK(a) for twisted amides using density functional theory and dielectric continuum methods},
  author = {J. I. Mujika and J. M. Mercero and X. Lopez},
  journal = {Journal of Physical Chemistry A},
  year = {2003},
  volume = {107},
  number = {31},
  pages = {6099-6107},
  doi = {10.1021/jp035228y},
  url = {https://doi.org/10.1021/jp035228y},
}

@article{10-1021-jp014128u,
  title = {Hydrogen-bonding interactions between formic acid and pyridine},
  author = {M. J. Fernandez-Berridi and J. J. Iruin and L. Irusta and J. M. Mercero and J. M. Ugalde},
  journal = {Journal of Physical Chemistry A},
  year = {2002},
  volume = {106},
  number = {16},
  pages = {4187-4191},
  doi = {10.1021/jp014128u},
  url = {https://doi.org/10.1021/jp014128u},
}

@article{10-1103-physreve-66-026408,
  title = {Atomic charge states in a weakly coupled plasma environment},
  author = {I. Silanes and J. M. Mercero and J. M. Ugalde},
  journal = {Physical Review E},
  year = {2002},
  volume = {66},
  number = {2},
  doi = {10.1103/PhysRevE.66.026408},
  url = {https://doi.org/10.1103/PhysRevE.66.026408},
}

@article{10-1002-qua-952,
  title = {Aluminum (III) interactions with the side chains of aromatic aminoacids},
  author = {J. M. Mercero and J. M. Matxain and X. Lopez and J. E. Fowler and J. M. Ugalde},
  journal = {International Journal of Quantum Chemistry},
  year = {2002},
  volume = {90},
  number = {2},
  pages = {859-881},
  doi = {10.1002/qua.952},
  url = {https://doi.org/10.1002/qua.952},
}

@article{10-1088-0953-4075-34-3-306,
  title = {The separation of the dynamical and non-dynamical electron correlation effects},
  author = {E. Valderrama and J. M. Mercero and J. M. Ugalde},
  journal = {Journal of Physics B-Atomic Molecular and Optical Physics},
  year = {2001},
  volume = {34},
  number = {3},
  pages = {275-283},
  doi = {10.1088/0953-4075/34/3/306},
  url = {https://doi.org/10.1088/0953-4075/34/3/306},
}

@article{10-1021-ja003103q,
  title = {The ferrocene-lithium cation complex in the gas phase},
  author = {A. Irigoras and J. M. Mercero and I. Silanes and J. M. Ugalde},
  journal = {Journal of the American Chemical Society},
  year = {2001},
  volume = {123},
  number = {21},
  pages = {5040-5043},
  doi = {10.1021/ja003103q},
  url = {https://doi.org/10.1021/ja003103q},
}

@article{10-1103-physreva-64-053201,
  title = {Small clusters of group-(II-VI) materials: ZniXi},
  author = {J. M. Matxain and J. M. Mercero and J. E. Fowler and J. M. Ugalde},
  journal = {Physical Review A},
  year = {2001},
  volume = {64},
  number = {5},
  doi = {10.1103/PhysRevA.64.053201},
  url = {https://doi.org/10.1103/PhysRevA.64.053201},
}

@article{10-1021-jp0112121,
  title = {Aluminum (III) interactions with sulfur-containing amino acid chains},
  author = {J. M. Mercero and A. Irigoras and X. Lopez and J. E. Fowler and J. M. Ugalde},
  journal = {Journal of Physical Chemistry A},
  year = {2001},
  volume = {105},
  number = {31},
  pages = {7446-7453},
  doi = {10.1021/jp0112121},
  url = {https://doi.org/10.1021/jp0112121},
}

@article{10-1002-sici-1096-987x-20000115-21-1-lt-43-aid-jcc5-gt-3-0-co-2-8,
  title = {Quantum mechanical calculations on phosphate hydrolysis reactions},
  author = {J. M. Mercero and P. Barrett and C. W. Lam and J. E. Fowler and J. M. Ugalde and L. G. Pedersen},
  journal = {Journal of Computational Chemistry},
  year = {2000},
  volume = {21},
  number = {1},
  pages = {43-51},
  doi = {10.1002/(sici)1096-987x(20000115)21:1<43::aid-jcc5>3.0.co;2-8},
  url = {https://doi.org/10.1002/(sici)1096-987x(20000115)21:1<43::aid-jcc5>3.0.co;2-8},
}

@article{10-1021-jp992415g,
  title = {Aluminum(III) interactions with the acid derivative amino acid chains},
  author = {J. M. Mercero and J. E. Fowler and J. M. Ugalde},
  journal = {Journal of Physical Chemistry A},
  year = {2000},
  volume = {104},
  number = {30},
  pages = {7053-7060},
  doi = {10.1021/jp992415g},
  url = {https://doi.org/10.1021/jp992415g},
}

@article{10-1103-physreva-60-4375,
  title = {Electronic structures of the bound excited quartet states of the helium anion},
  author = {J. M. Mercero and J. M. Elorza and J. M. Ugalde and R. J. Boyd},
  journal = {Physical Review A},
  year = {1999},
  volume = {60},
  number = {6},
  pages = {4375-4378},
  doi = {10.1103/PhysRevA.60.4375},
  url = {https://doi.org/10.1103/PhysRevA.60.4375},
}

@article{10-1103-physreva-59-4255,
  title = {Atomic configuration-interaction electron-electron counterbalance densities},
  author = {J. M. Mercero and J. E. Fowler and C. Sarasola and J. M. Ugalde},
  journal = {Physical Review A},
  year = {1999},
  volume = {59},
  number = {6},
  pages = {4255-4258},
  doi = {10.1103/PhysRevA.59.4255},
  url = {https://doi.org/10.1103/PhysRevA.59.4255},
}

@article{10-1021-jp973365n,
  title = {Molecular and electronic structures of (TiXH6)(0/-)},
  author = {A. Garcia and J. M. Mercero and J. E. Fowler and J. M. Ugalde},
  journal = {Journal of Physical Chemistry A},
  year = {1998},
  volume = {102},
  number = {11},
  pages = {2055-2064},
  doi = {10.1021/jp973365n},
  url = {https://doi.org/10.1021/jp973365n},
}

@article{10-1103-physreva-57-2550,
  title = {Bound excited states of H- and He- in the statically screened Coulomb potential},
  author = {J. M. Mercero and J. E. Fowler and C. Sarasola and J. M. Ugalde},
  journal = {Physical Review A},
  year = {1998},
  volume = {57},
  number = {4},
  pages = {2550-2555},
  doi = {10.1103/PhysRevA.57.2550},
  url = {https://doi.org/10.1103/PhysRevA.57.2550},
}

@article{10-1021-jp981146b,
  title = {Aluminum(III) interactions with the acidic amino acid chains},
  author = {J. M. Mercero and J. E. Fowler and J. M. Ugalde},
  journal = {Journal of Physical Chemistry A},
  year = {1998},
  volume = {102},
  number = {35},
  pages = {7006-7012},
  doi = {10.1021/jp981146b},
  url = {https://doi.org/10.1021/jp981146b},
}

@article{10-1021-jp9712720,
  title = {Molecular and electronic structures of TiXH6+ (X=B, Al, Ga) compounds},
  author = {A. Garcia and J. M. Mercero and J. M. Ugalde},
  journal = {Journal of Physical Chemistry A},
  year = {1997},
  volume = {101},
  number = {33},
  pages = {5953-5957},
  doi = {10.1021/jp9712720},
  url = {https://doi.org/10.1021/jp9712720},
}

@article{10-1021-jp970585s,
  title = {Ab-initio studies of alternant X2Y2 rings (X=N, P, As, and Sb and Y=O, S, Se, and Te). Planar versus butterfly structures},
  author = {J. M. Mercero and X. Lopez and J. E. Fowler and J. M. Ugalde},
  journal = {Journal of Physical Chemistry A},
  year = {1997},
  volume = {101},
  number = {30},
  pages = {5574-5579},
  doi = {10.1021/jp970585s},
  url = {https://doi.org/10.1021/jp970585s},
}

@article{10-1039-c5cp07263h,
  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},
  journal = {Physical Chemistry Chemical Physics},
  year = {2016},
  volume = {18},
  number = {17},
  pages = {11879-11884},
  doi = {10.1039/c5cp07263h},
  url = {https://doi.org/10.1039/c5cp07263h},
}

@article{10-1139-cjc-2016-0203,
  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},
  journal = {CANADIAN JOURNAL OF CHEMISTRY},
  year = {2016},
  volume = {94(12},
  number = {12, SI},
  pages = {SI), 998-1001},
  doi = {10.1139/cjc-2016-0203},
  url = {https://doi.org/10.1139/cjc-2016-0203},
}

@article{10-1063-1-4943129,
  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},
  journal = {Journal of Chemical Physics},
  year = {2016},
  volume = {144},
  number = {11},
  doi = {10.1063/1.4943129},
  url = {https://doi.org/10.1063/1.4943129},
}

@article{10-1002-chem-201501350,
  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},
  journal = {CHEMISTRY-A EUROPEAN JOURNAL},
  year = {2015},
  volume = {21},
  number = {27},
  pages = {9610-9614},
  doi = {10.1002/chem.201501350},
  url = {https://doi.org/10.1002/chem.201501350},
}

@article{10-1039-c5cs00341e,
  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},
  journal = {Chemical Society Reviews},
  year = {2015},
  volume = {44},
  number = {18},
  pages = {6519-6534},
  doi = {10.1039/c5cs00341e},
  url = {https://doi.org/10.1039/c5cs00341e},
}

@article{10-1039-c4cp05659k,
  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},
  journal = {Physical Chemistry Chemical Physics},
  year = {2015},
  volume = {17},
  number = {6},
  pages = {4620-4624},
  doi = {10.1039/c4cp05659k},
  url = {https://doi.org/10.1039/c4cp05659k},
}

@article{10-1021-jp501496b,
  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},
  journal = {Journal of Physical Chemistry A},
  year = {2014},
  volume = {118},
  number = {24},
  pages = {4309-4314},
  doi = {10.1021/jp501496b},
  url = {https://doi.org/10.1021/jp501496b},
}

@article{10-5936-csbj-201403002,
  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},
  journal = {Computational and Structural Biotechnology Journal},
  year = {2014},
  volume = {9},
  number = {15},
  doi = {10.5936/csbj.201403002},
  url = {https://doi.org/10.5936/csbj.201403002},
}

@article{10-1002-jrs-4063,
  title = {Vibrational spectroscopy of self-assembling aromatic peptide derivates},
  author = {W. Nuansing and A. Rebollo and J. M. Mercero and J. Zuniga and A. M. Bittner},
  journal = {Journal of Raman Spectroscopy},
  year = {2012},
  volume = {43},
  number = {10},
  pages = {1397-1406},
  doi = {10.1002/jrs.4063},
  url = {https://doi.org/10.1002/jrs.4063},
}

@article{10-1016-j-cplett-2012-02-041,
  title = {sp(3) Hybrid orbitals and ionization energies of methane from PNOF5},
  author = {J. M. Matxain and M. Piris and J. M. Mercero and X. Lopez and J. M. Ugalde},
  journal = {Chemical Physics Letters},
  year = {2012},
  volume = {531},
  pages = {272-274},
  doi = {10.1016/j.cplett.2012.02.041},
  url = {https://doi.org/10.1016/j.cplett.2012.02.041},
}

@article{10-1016-j-cplett-2011-11-030,
  title = {Planar tetracoordinate carbon in CE42- (E = Al-Tl) clusters},
  author = {A. C. Castro and M. Audiffred and J. M. Mercero and J. M. Ugalde and M. A. Mendez-Rojas and G. Merino},
  journal = {Chemical Physics Letters},
  year = {2012},
  volume = {519-20},
  pages = {29-33},
  doi = {10.1016/j.cplett.2011.11.030},
  url = {https://doi.org/10.1016/j.cplett.2011.11.030},
}

@article{10-1039-c2cp40839b,
  title = {CBe5E- (E = Al, Ga, In, Tl): planar pentacoordinate carbon in heptaatomic clusters},
  author = {A. C. Castro and G. Martinez-Guajardo and T. Johnson and J. M. Ugalde and Y. B. Wu and J. M. Mercero and T. Heine and K. J. Donald and G. Merino},
  journal = {Physical Chemistry Chemical Physics},
  year = {2012},
  volume = {14},
  number = {43},
  pages = {14764-14768},
  doi = {10.1039/c2cp40839b},
  url = {https://doi.org/10.1039/c2cp40839b},
}

@article{10-1021-ja8095043,
  title = {Sandwich Complexes of the Metalloaromatic eta(3)-Al3R3 Ligand},
  author = {J. M. Mercero and M. Piris and J. M. Matxain and X. Lopez and J. M. Ugalde},
  journal = {Journal of the American Chemical Society},
  year = {2009},
  volume = {131},
  number = {20},
  pages = {6949-+},
  doi = {10.1021/ja8095043},
  url = {https://doi.org/10.1021/ja8095043},
}

@article{10-1002-chem-200800376,
  title = {Magnetic Endohedral Transition-Metal-Doped Semiconduncting-Nanoclusters},
  author = {J. M. Matxain and E. Formoso and J. M. Mercero and M. Piris and X. Lopez and J. M. Ugalde},
  journal = {Chemistry-a European Journal},
  year = {2008},
  volume = {14},
  number = {28},
  pages = {8547-8554},
  doi = {10.1002/chem.200800376},
  url = {https://doi.org/10.1002/chem.200800376},
}

@article{10-1002-cphc-200700335,
  title = {Protein side chains facilitate Mg/Al exchange in model protein binding sites},
  author = {E. Rezabal and J. M. Mercero and X. Lopez and J. M. Ugalde},
  journal = {Chemphyschem},
  year = {2007},
  volume = {8},
  number = {14},
  pages = {2119-2124},
  doi = {10.1002/cphc.200700335},
  url = {https://doi.org/10.1002/cphc.200700335},
}

@article{10-1021-jp073773j,
  title = {New solids based on B12N12 fullerenes},
  author = {J. M. Matxain and L. A. Eriksson and J. M. Mercero and X. Lopez and M. Piris and J. M. Ugalde and J. Poater and E. Matito and M. Sola},
  journal = {JOURNAL OF PHYSICAL CHEMISTRY C},
  year = {2007},
  volume = {111},
  number = {36},
  pages = {13354-13360},
  doi = {10.1021/jp073773j},
  url = {https://doi.org/10.1021/jp073773j},
}

@article{10-1002-cphc-200700428,
  title = {Endohedral stannaspherenes Mn@Sn-12 and its dimer: Ferromagnetic or antiferromagnetic?},
  author = {J. M. Matxain and M. Piris and E. Formoso and J. M. Mercero and X. Lopez and J. M. Ugalde},
  journal = {Chemphyschem},
  year = {2007},
  volume = {8},
  number = {14},
  pages = {2096-2099},
  doi = {10.1002/cphc.200700428},
  url = {https://doi.org/10.1002/cphc.200700428},
}

@article{10-1021-ic7004776,
  title = {Complexation of Al-III by aromatic amino acids in the gas phase},
  author = {E. Rezabal and T. Marino and J. M. Mercero and N. Russo and J. M. Ugalde},
  journal = {Inorganic Chemistry},
  year = {2007},
  volume = {46},
  number = {16},
  pages = {6413-6419},
  doi = {10.1021/ic7004776},
  url = {https://doi.org/10.1021/ic7004776},
}

@article{10-1021-ct700027n,
  title = {Assessment of approximate density functional methods for the study of the interactions of Al(III) with aromatic amino acids},
  author = {E. Rezabal and T. Marino and J. M. Mercero and N. Russo and J. M. Ugalde},
  journal = {Journal of Chemical Theory and Computation},
  year = {2007},
  volume = {3},
  number = {5},
  pages = {1830-1836},
  doi = {10.1021/ct700027n},
  url = {https://doi.org/10.1021/ct700027n},
}

@article{10-1016-j-jinorgbio-2007-06-010,
  title = {A theoretical study of the principles regulating the specificity for Al(III) against Mg(II) in protein cavities},
  author = {E. Rezabal and J. M. Mercero and X. Lopez and J. M. Ugalde},
  journal = {Journal of Inorganic Biochemistry},
  year = {2007},
  volume = {101},
  number = {9},
  pages = {1192-1200},
  doi = {10.1016/j.jinorgbio.2007.06.010},
  url = {https://doi.org/10.1016/j.jinorgbio.2007.06.010},
}

@article{lew-yee-2026-a-python-based-module,
  title = {A Python-Based Module for Exploring Machine Learning-Inspired Optimization Algorithms Using Quantum Chemistry},
  author = {Juan Felipe Huan Lew-Yee and Elixabete Rezabal and Xabier Lopez and Mario Piris and Jose M. Mercero},
  journal = {Journal of Chemical Education},
  year = {2026},
  volume = {103},
  number = {7},
  pages = {3929-3937},
  doi = {10.1021/acs.jchemed.5c01470},
  url = {https://doi.org/10.1021/acs.jchemed.5c01470},
}

@article{berti-2025-pt-graphene,
  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},
  journal = {ACS Nano},
  year = {2025},
  volume = {19},
  number = {40},
  pages = {35921--35932},
  doi = {10.1021/acsnano.5c13305},
  url = {https://doi.org/10.1021/acsnano.5c13305},
}

@article{10-1002-cphc-202400713,
  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},
  journal = {ChemPhysChem},
  year = {2025},
  volume = {26},
  number = {3},
  doi = {10.1002/cphc.202400713},
  url = {https://doi.org/10.1002/cphc.202400713},
}

@article{10-1016-bs-aiq-2025-03-001,
  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},
  journal = {Advances in Quantum Chemistry},
  year = {2025},
  volume = {91},
  pages = {169--189},
  doi = {10.1016/bs.aiq.2025.03.001},
  url = {https://doi.org/10.1016/bs.aiq.2025.03.001},
}

@article{10-1039-d4cp00484a,
  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},
  journal = {Phys. Chem. Chem. Phys.},
  year = {2024},
  volume = {26},
  number = {16},
  pages = {12619--12627},
  doi = {10.1039/d4cp00484a},
  url = {https://doi.org/10.1039/d4cp00484a},
}

@article{10-1002-cphc-202400095,
  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},
  journal = {ChemPhysChem},
  year = {2024},
  volume = {25},
  number = {12},
  doi = {10.1002/cphc.202400095},
  url = {https://doi.org/10.1002/cphc.202400095},
}

@article{ugartemendia-2024-ptge-co-oxidation,
  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},
  journal = {ChemCatChem},
  year = {2024},
  volume = {16},
  number = {3},
  doi = {10.1002/cctc.202301137},
  url = {https://doi.org/10.1002/cctc.202301137},
}

@article{ugartemendia-2024-ptge-pemfc,
  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},
  journal = {International Journal of Hydrogen Energy},
  year = {2024},
  volume = {89},
  pages = {233--253},
  doi = {10.1016/j.ijhydene.2024.09.279},
  url = {https://doi.org/10.1016/j.ijhydene.2024.09.279},
}

@article{10-1039-d3cp02070c,
  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},
  journal = {Phys. Chem. Chem. Phys.},
  year = {2023},
  volume = {25},
  number = {40},
  pages = {27618--27627},
  doi = {10.1039/d3cp02070c},
  url = {https://doi.org/10.1039/d3cp02070c},
}

@article{10-1021-acs-joc-2c02403,
  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},
  journal = {J. Org. Chem.},
  year = {2023},
  volume = {88},
  number = {2},
  pages = {972--987},
  doi = {10.1021/acs.joc.2c02403},
  url = {https://doi.org/10.1021/acs.joc.2c02403},
}

@article{10-1016-bs-aiq-2023-02-006,
  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},
  journal = {Adv. Quantum Chem.},
  year = {2023},
  volume = {88},
  pages = {229-248},
  doi = {10.1016/bs.aiq.2023.02.006},
  url = {https://doi.org/10.1016/bs.aiq.2023.02.006},
}

@article{10-1002-qua-27043,
  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},
  journal = {International Journal of Quantum Chemistry},
  year = {2023},
  volume = {123},
  number = {5},
  doi = {10.1002/qua.27043},
  url = {https://doi.org/10.1002/qua.27043},
}

@article{10-1002-cphc-202100773,
  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},
  journal = {Chemphyschem},
  year = {2022},
  volume = {23},
  number = {5},
  doi = {10.1002/cphc.202100773},
  url = {https://doi.org/10.1002/cphc.202100773},
}

@article{10-1063-5-0089179,
  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},
  journal = {Journal of Chemical Physics},
  year = {2022},
  volume = {156},
  number = {17},
  doi = {10.1063/5.0089179},
  url = {https://doi.org/10.1063/5.0089179},
}

@article{10-1063-5-0088784,
  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},
  journal = {Aip Advances},
  year = {2022},
  volume = {12},
  number = {7},
  doi = {10.1063/5.0088784},
  url = {https://doi.org/10.1063/5.0088784},
}

@article{10-1021-acs-jpca-1c02305,
  title = {Electronic Structure and Electron Delocalization in Bare and Dressed Boron Pentamer Clusters},
  author = {J. M. Mercero and J. M. Ugalde},
  journal = {Journal of Physical Chemistry A},
  year = {2021},
  volume = {125},
  number = {24},
  pages = {5246-5255},
  doi = {10.1021/acs.jpca.1c02305},
  url = {https://doi.org/10.1021/acs.jpca.1c02305},
}

@article{10-1002-cphc-202100407,
  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},
  journal = {Chemphyschem},
  year = {2021},
  volume = {22},
  number = {15},
  pages = {1603-1610},
  doi = {10.1002/cphc.202100407},
  url = {https://doi.org/10.1002/cphc.202100407},
}

@article{10-1007-s00214-021-02775-4,
  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},
  journal = {Theoretical Chemistry Accounts},
  year = {2021},
  volume = {140},
  number = {6},
  doi = {10.1007/s00214-021-02775-4},
  url = {https://doi.org/10.1007/s00214-021-02775-4},
}

@article{10-1002-chem-201902817,
  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},
  journal = {Chemistry-a European Journal},
  year = {2019},
  volume = {25},
  number = {53},
  pages = {12431-12438},
  doi = {10.1002/chem.201902817},
  url = {https://doi.org/10.1002/chem.201902817},
}

@article{10-1039-c8cp91727b,
  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},
  journal = {Physical Chemistry Chemical Physics},
  year = {2018},
  volume = {20},
  number = {17},
  pages = {12323-12323},
  doi = {10.1039/c8cp91727b},
  url = {https://doi.org/10.1039/c8cp91727b},
}

@article{10-1039-c7cp00092h,
  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},
  journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
  year = {2017},
  volume = {19},
  number = {14},
  pages = {9669-9675},
  doi = {10.1039/c7cp00092h},
  url = {https://doi.org/10.1039/c7cp00092h},
}