Full Prof. Jesus M. Ugalde

@article{10-1063-5-0272982,
  title = {Toward a formulation of a CISS theory with the inclusion of two-particle relativistic effects, electron–phonon coupling, and electron–electron correlation. An application to NMR-based chiral discrimination},
  author = {Eduardo V. Ludeña and Jesus M. Ugalde and Xabier Lopez and Louis-S. Bouchard and Vladimiro Mujica},
  journal = {The Journal of Chemical Physics},
  year = {2025},
  volume = {163},
  number = {12},
  doi = {10.1063/5.0272982},
  url = {https://doi.org/10.1063/5.0272982},
}

@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{10-1039-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{10-1038-s42005-024-01651-4,
  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},
  journal = {Commun Phys},
  year = {2024},
  volume = {7},
  number = {1},
  doi = {10.1038/s42005-024-01651-4},
  url = {https://doi.org/10.1038/s42005-024-01651-4},
}

@article{10-1021-acs-jpclett-4c03010,
  title = {Time-Resolved Chemical Bonding Structure Evolution by Direct-Dynamics Chemical Simulations},
  author = {Mario Piris and Xabier Lopez and Jesus M. Ugalde},
  journal = {J. Phys. Chem. Lett.},
  year = {2024},
  volume = {15},
  pages = {12138-12143},
  doi = {10.1021/acs.jpclett.4c03010},
  url = {https://doi.org/10.1021/acs.jpclett.4c03010},
}

@article{ugartemendia-2024-trivalent-oxygen-graphene,
  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},
  journal = {Chem. Sci.},
  year = {2024},
  volume = {15},
  number = {16},
  pages = {6151--6159},
  doi = {10.1039/d4sc00142g},
  url = {https://doi.org/10.1039/d4sc00142g},
}

@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-qua-27019,
  title = {Aufbau principle and singlet-triplet gap in spherical Hooke atoms},
  author = {X. Telleria-Allika and J. M. Ugalde and E. Matito and E. Ramos-Cordoba and M. Rodriuez-Mayorga and X. Lopez},
  journal = {International Journal of Quantum Chemistry},
  year = {2023},
  volume = {123},
  number = {3},
  doi = {10.1002/qua.27019},
  url = {https://doi.org/10.1002/qua.27019},
}

@article{10-1002-ijch-202200090,
  title = {Magnetoresistive Single-Molecule Junctions: the Role of the Spinterface and the CISS Effect},
  author = {A. C. Aragones and D. Aravena and J. M. Ugalde and E. Medina and R. Gutierrez and E. Ruiz and V. Mujica and I. Diez-Perez},
  journal = {Israel Journal of Chemistry},
  year = {2022},
  volume = {62},
  number = {11-12},
  doi = {10.1002/ijch.202200090},
  url = {https://doi.org/10.1002/ijch.202200090},
}

@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{10-1021-acsnano-1c01347,
  title = {A Chirality-Based Quantum Leap},
  author = {C. D. Aiello and J. M. Abendroth and M. Abbas and A. Afanasev and S. Agarwal and A. S. Banerjee and D. N. Beratan and J. N. Belling and B. Berche and A. Botana and J. R. Caram and G. L. Celardo and G. Cuniberti and A. Garcia-Etxarri and A. Dianat and I. Diez-Perez and Y. Q. Guo and R. Gutierrez and C. Herrmann and J. Hihath and S. Kale and P. Kurian and Y. C. Lai and T. H. Liu and A. Lopez and E. Medina and V. Mujica and R. Naaman and M. Noormandipour and J. L. Palma and Y. Paltiel and W. Petuskey and J. C. Ribeiro-Silva and J. J. Saenz and E. J. G. Santos and M. Solyanik-Gorgone and V. J. Sorger and D. M. Stemer and J. M. Ugalde and A. Valdes-Curiel and S. Varela and D. H. Waldeck and M. R. Wasielewski and P. S. Weiss and H. Zacharias and Q. H. Wang},
  journal = {Acs Nano},
  year = {2022},
  volume = {16},
  number = {4},
  pages = {4989-5035},
  doi = {10.1021/acsnano.1c01347},
  url = {https://doi.org/10.1021/acsnano.1c01347},
}

@article{10-1039-d1qo00822f,
  title = {Extended enantiopure ortho-phenylene ethylene (o-OPE)-based helical systems as scaffolds for supramolecular architectures: a study of chiroptical response and its connection to the CISS effect},
  author = {A. M. Ortuno and P. Reine and S. Resa and L. A. Cienfuegos and V. Blanco and J. M. Paredes and A. J. Mota and G. Mazzeo and S. Abbate and J. M. Ugalde and V. Mujica and G. Longhi and D. Miguel and J. M. Cuerva},
  journal = {Organic Chemistry Frontiers},
  year = {2021},
  volume = {8},
  number = {18},
  pages = {5071-5086},
  doi = {10.1039/d1qo00822f},
  url = {https://doi.org/10.1039/d1qo00822f},
}

@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{10-1007-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{10-1021-acs-jpcc-9b07670,
  title = {Field-Mediated Chirality Information Transfer in Molecule-Nanoparticle Hybrids},
  author = {A. Garcia-Etxarri and J. M. Ugalde and J. J. Saenz and V. Mujica},
  journal = {Journal of Physical Chemistry C},
  year = {2020},
  volume = {124},
  number = {2},
  pages = {1560-1565},
  doi = {10.1021/acs.jpcc.9b07670},
  url = {https://doi.org/10.1021/acs.jpcc.9b07670},
}

@article{10-1021-jacs-0c04537,
  title = {Enantiospecific Response in Cross-Polarization Solid-State Nuclear Magnetic Resonance of Optically Active Metal Organic Frameworks},
  author = {E. San Sebastian and J. Cepeda and U. Huizi-Rayo and A. Terenzi and D. Finkelstein-Shapiro and D. Padro and J. I. Santos and J. M. Matxain and J. M. Ugalde and V. Mujica},
  journal = {Journal of the American Chemical Society},
  year = {2020},
  volume = {142},
  number = {42},
  pages = {17989-17996},
  doi = {10.1021/jacs.0c04537},
  url = {https://doi.org/10.1021/jacs.0c04537},
}

@article{10-1021-acs-nanolett-0c02349,
  title = {An Ideal Spin Filter: Long-Range, High-Spin Selectivity in Chiral Helicoidal 3-Dimensional Metal Organic Frameworks},
  author = {U. Huizi-Rayo and J. Gutierrez and J. M. Seco and V. Mujica and I. Diez-Perez and J. M. Ugalde and A. Tercjak and J. Cepeda and E. San Sebastian},
  journal = {Nano Letters},
  year = {2020},
  volume = {20},
  number = {12},
  pages = {8476-8482},
  doi = {10.1021/acs.nanolett.0c02349},
  url = {https://doi.org/10.1021/acs.nanolett.0c02349},
}

@article{10-1002-open-201800235,
  title = {The Coulomb Hole of the Ne Atom},
  author = {M. Rodriguez-Mayorga and E. Ramos-Cordoba and X. Lopez and M. Sola and J. M. Ugalde and E. Matito},
  journal = {Chemistryopen},
  year = {2019},
  volume = {8},
  number = {4},
  pages = {411-417},
  doi = {10.1002/open.201800235},
  url = {https://doi.org/10.1002/open.201800235},
}

@article{10-1002-cphc-201900687,
  title = {Tetravalent Oxygen and Sulphur Centres Mediated by Carborane Superacid: Theoretical Analysis},
  author = {Slawomir J. Grabowski and David Casanova and Elena Formoso and Jesus M. Ugalde},
  journal = {CHEMPHYSCHEM},
  year = {2019},
  volume = {20},
  number = {19},
  pages = {2443-2450},
  doi = {10.1002/cphc.201900687},
  url = {https://doi.org/10.1002/cphc.201900687},
}

@article{10-1021-acs-jpcc-8b11879,
  title = {Selective Transmission of Phonons in Molecular Junctions with Nanoscopic Thermal Baths},
  author = {L. M. Sandonas and A. R. Mendez and R. Gutierrez and J. M. Ugalde and V. Mujica and G. Cuniberti},
  journal = {Journal of Physical Chemistry C},
  year = {2019},
  volume = {123},
  number = {15},
  pages = {9680-9687},
  doi = {10.1021/acs.jpcc.8b11879},
  url = {https://doi.org/10.1021/acs.jpcc.8b11879},
}

@article{10-1021-acsnano-9b00946,
  title = {Reply to "Comment on 'Chirality-Induced Electron Spin Polarization and Enantiospecific Response in Solid-State Cross-Polarization Nuclear Magnetic Resonance'"},
  author = {J. I. Santos and I. Rivilla and F. P. Cossio and F. J. Garcia-Garcia and J. M. Matxain and M. Grzeliczak and S. K. S. Mazinani and J. M. Ugalde and V. Mujica},
  journal = {Acs Nano},
  year = {2019},
  volume = {13},
  number = {6},
  pages = {6133-6136},
  doi = {10.1021/acsnano.9b00946},
  url = {https://doi.org/10.1021/acsnano.9b00946},
}

@article{10-1016-j-ijms-2018-12-015,
  title = {Methane activation by alternant N2O2 (center dot+) and N2S2 (center dot+) cluster radical cations},
  author = {E. N. Szlapa and X. Lopez and J. M. Ugalde},
  journal = {International Journal of Mass Spectrometry},
  year = {2019},
  volume = {438},
  pages = {72-77},
  doi = {10.1016/j.ijms.2018.12.015},
  url = {https://doi.org/10.1016/j.ijms.2018.12.015},
}

@article{10-1002-cptc-201900128,
  title = {Chirality Induced Spin Selectivity of Photoexcited Electrons in Carbon-Sulfur [n]Helicenes},
  author = {Jon M. Matxain and Jesus M. Ugalde and Vladimiro Mujica and Sarah I Allec and Bryan M. Wong and David Casanova and J. M. Matxain and J. M. Ugalde and V. Mujica and S. I. Allec and B. M. Wong and D. Casanova},
  journal = {CHEMPHOTOCHEM},
  year = {2019},
  volume = {3(9},
  number = {9, SI},
  pages = {SI), 770-777},
  doi = {10.1002/cptc.201900128},
  url = {https://doi.org/10.1002/cptc.201900128},
}

@inbook{10-1016-bs-aiq-2019-04-001,
  title = {Advances in approximate natural orbital functional theory},
  author = {I. Mitxelena and M. Piris and J. M. Ugalde},
  journal = {Advances in Quantum Chemistry},
  year = {2019},
  volume = {79},
  pages = {155-177},
  doi = {10.1016/bs.aiq.2019.04.001},
  url = {https://doi.org/10.1016/bs.aiq.2019.04.001},
}

@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{10-1063-1-5040336,
  title = {Probing the structures and bonding of auropolyynes, Au (C C)(n) Au- (n=1-3), using high-resolution photoelectron imaging},
  author = {I. Leon and F. Ruiperez and J. M. Ugalde and L. S. Wang},
  journal = {Journal of Chemical Physics},
  year = {2018},
  volume = {149},
  number = {14},
  doi = {10.1063/1.5040336},
  url = {https://doi.org/10.1063/1.5040336},
}

@article{10-1021-acs-jpca-7b12556,
  title = {Electron-Pair Distribution in Chemical Bond Formation},
  author = {M. Rodriguez-Mayorga and M. Via-Nadal and M. Sola and J. M. Ugalde and X. Lopez and E. Matito},
  journal = {Journal of Physical Chemistry A},
  year = {2018},
  volume = {122},
  number = {7},
  pages = {1916-+},
  doi = {10.1021/acs.jpca.7b12556},
  url = {https://doi.org/10.1021/acs.jpca.7b12556},
}

@article{10-1021-acsnano-8b06467,
  title = {Chirality-Induced Electron Spin Polarization and Enantiospecific Response in Solid-State Cross-Polarization Nuclear Magnetic Resonance},
  author = {J. I. Santos and I. Rivilla and F. P. Cossio and J. M. Matxain and M. Grzelczak and S. K. S. Mazinani and J. M. Ugalde and V. Mujica},
  journal = {Acs Nano},
  year = {2018},
  volume = {12},
  number = {11},
  pages = {11426-11433},
  doi = {10.1021/acsnano.8b06467},
  url = {https://doi.org/10.1021/acsnano.8b06467},
}

@article{10-1021-acs-jpca-7b06856,
  title = {The trans Effect in Palladium Phosphine Sulfonate Complexes},
  author = {E. Rezabal and J. M. Ugalde and G. Frenking},
  journal = {Journal of Physical Chemistry A},
  year = {2017},
  volume = {121},
  number = {40},
  pages = {7709-7716},
  doi = {10.1021/acs.jpca.7b06856},
  url = {https://doi.org/10.1021/acs.jpca.7b06856},
}

@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-c7cp03319b,
  title = {Photosensitization mechanism of Cu(II) porphyrinst},
  author = {Jon Uranga and Jon M. Matxain and Xabier Lopez and Jesus M. Ugalde and David Casanova},
  journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
  year = {2017},
  volume = {19},
  number = {31},
  pages = {20533-20540},
  doi = {10.1039/c7cp03319b},
  url = {https://doi.org/10.1039/c7cp03319b},
}

@article{10-1002-smll-201602519,
  title = {Measuring the Spin-Polarization Power of a Single Chiral Molecule},
  author = {A. C. Aragones and E. Medina and M. Ferrer-Huerta and N. Gimeno and M. Teixido and J. L. Palma and N. J. Tao and J. M. Ugalde and E. Giralt and I. Diez-Perez and V. Mujica},
  journal = {Small},
  year = {2017},
  volume = {13},
  number = {2},
  doi = {10.1002/smll.201602519},
  url = {https://doi.org/10.1002/smll.201602519},
}

@article{10-1021-acs-inorgchem-7b00110,
  title = {Experimental and Theoretical Study of a Cadmium Coordination Polymer Based on Aminonicotinate with Second-Timescale Blue/Green Photoluminescent Emission},
  author = {J. M. Seco and A. Rodriguez-Dieguez and D. Padro and J. A. Garcia and J. M. Ugalde and E. S. Sebastian and J. Cepeda},
  journal = {Inorganic Chemistry},
  year = {2017},
  volume = {56},
  number = {6},
  pages = {3149-3152},
  doi = {10.1021/acs.inorgchem.7b00110},
  url = {https://doi.org/10.1021/acs.inorgchem.7b00110},
}

@article{10-1039-c7sc01296a,
  title = {Elucidating the 3D structures of Al(III)-A beta complexes: a template free strategy based on the pre-organization hypothesis},
  author = {J. I. Mujika and J. R. G. Pedregal and X. Lopez and J. M. Ugalde and L. Rodriguez-Santiago and M. Sodupe and J. D. Marechal},
  journal = {Chemical Science},
  year = {2017},
  volume = {8},
  number = {7},
  pages = {5041-5049},
  doi = {10.1039/c7sc01296a},
  url = {https://doi.org/10.1039/c7sc01296a},
}

@article{10-1002-slct-201602080,
  title = {Aromaticity, the Huckel 4n+2 Rule and Magnetic Current},
  author = {L. L. Zhao and R. Grande-Aztatzi and C. Foroutan-Nejad and J. M. Ugalde and G. Frenking},
  journal = {Chemistryselect},
  year = {2017},
  volume = {2},
  number = {3},
  pages = {863-870},
  doi = {10.1002/slct.201602080},
  url = {https://doi.org/10.1002/slct.201602080},
}

@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{10-1002-chem-201504491,
  title = {The Bond Order of C2 from a Strictly N-Representable Natural Orbital Energy Functional Perspective},
  author = {M. Piris and X. Lopez and J. M. Ugalde},
  journal = {Chemistry-a European Journal},
  year = {2016},
  volume = {22},
  number = {12},
  pages = {4109-4115},
  doi = {10.1002/chem.201504491},
  url = {https://doi.org/10.1002/chem.201504491},
}

@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{10-1063-1-4960440,
  title = {Probing the electronic structure and Au-C chemical bonding in AuCn- and AuCnH- (n=2, 4, and 6) using high-resolution photoelectron spectroscopy},
  author = {I. Leon and F. Ruiperez and J. M. Ugalde and L. S. Wang},
  journal = {Journal of Chemical Physics},
  year = {2016},
  volume = {145},
  number = {6},
  doi = {10.1063/1.4960440},
  url = {https://doi.org/10.1063/1.4960440},
}

@article{10-1021-acs-jpcc-6b03210,
  title = {Plasmonic Resonances in the Al13- Cluster: Quantification and Origin of Exciton Collectivity},
  author = {David Casanova and Jon M. Matxain and Jesus M. Ugalde},
  journal = {JOURNAL OF PHYSICAL CHEMISTRY C},
  year = {2016},
  volume = {120},
  number = {23},
  pages = {12742-12750},
  doi = {10.1021/acs.jpcc.6b03210},
  url = {https://doi.org/10.1021/acs.jpcc.6b03210},
}

@article{10-1039-c5cp06379e,
  title = {Phosphorylation promotes Al(III) binding to proteins: GEGEGSGG as a case study},
  author = {R. Grande-Aztatzi and E. Formoso and J. I. Mujika and J. M. Ugalde and X. Lopez},
  journal = {Physical Chemistry Chemical Physics},
  year = {2016},
  volume = {18},
  number = {10},
  pages = {7197-7207},
  doi = {10.1039/c5cp06379e},
  url = {https://doi.org/10.1039/c5cp06379e},
}

@book{rn39,
  title = {Nanocluster-Assembled materials},
  author = {E. Jimenez-Izal and J. M. Ugalde and J. M. Matxain},
  journal = {Series in Material Science and Engineering},
  year = {2016},
  volume = {18},
  pages = {113-148},
  doi = {10.1201/b19528-6},
  url = {https://doi.org/10.1201/b19528-6},
}

@article{10-1007-s00214-016-1982-x,
  title = {Exact exchange-correlation functional for the infinitely stretched hydrogen molecule},
  author = {E. Matito and D. Casanova and X. Lopez and J. M. Ugalde},
  journal = {THEORETICAL CHEMISTRY ACCOUNTS},
  year = {2016},
  volume = {135},
  number = {9},
  doi = {10.1007/s00214-016-1982-x},
  url = {https://doi.org/10.1007/s00214-016-1982-x},
}

@article{10-1002-chem-201601392,
  title = {Comparison of Hydrogen and Gold Bonding in XHX (-), XAuX (-), and Isoelectronic NgHNg (+), NgAuNg (+) (X=Halogen},
  author = {S. J. Grabowski and J. M. Ugalde and D. M. Andrada and G. Frenking},
  journal = {Chemistry-a European Journal},
  year = {2016},
  volume = {22},
  number = {32},
  pages = {11317-11328},
  doi = {10.1002/chem.201601392},
  url = {https://doi.org/10.1002/chem.201601392},
}

@article{10-1021-acs-langmuir-6b00927,
  title = {Cholesterol-Ceramide Interactions in Phospholipid and Sphingolipid Bilayers As Observed by Positron Annihilation Lifetime Spectroscopy and Molecular Dynamics Simulations},
  author = {A. B. Garcia-Arribas and E. Axpe and J. I. Mujika and D. Merida and J. V. Busto and J. Sot and A. Alonso and X. Lopez and J. A. Garcia and J. M. Ugalde and F. Plazaola and F. M. Goni},
  journal = {Langmuir},
  year = {2016},
  volume = {32},
  number = {21},
  pages = {5434-5444},
  doi = {10.1021/acs.langmuir.6b00927},
  url = {https://doi.org/10.1021/acs.langmuir.6b00927},
}

@article{10-1039-c6cc03242g,
  title = {A Zn based coordination polymer exhibiting long-lasting phosphorescence},
  author = {J. Cepeda and E. S. Sebastian and D. Padro and A. Rodriguez-Dieguez and J. A. Garcia and J. M. Ugalde and J. M. Seco},
  journal = {Chemical Communications},
  year = {2016},
  volume = {52},
  number = {56},
  pages = {8671-8674},
  doi = {10.1039/c6cc03242g},
  url = {https://doi.org/10.1039/c6cc03242g},
}

@article{10-1021-acs-jpca-6b11179,
  title = {4th International Conference on Chemical Bonding},
  author = {J. M. Ugalde and P. Bultinck and F. M. Bickelhaupt and A. N. Alexandrova},
  journal = {Journal of Physical Chemistry A},
  year = {2016},
  volume = {120},
  number = {47},
  pages = {9353-9356},
  doi = {10.1021/acs.jpca.6b11179},
  url = {https://doi.org/10.1021/acs.jpca.6b11179},
}

@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-c4cp04976d,
  title = {The effect of TiO2 surface on the electron injection efficiency in PbS quantum dot solar cells: a first-principles study},
  author = {J. M. Azpiroz and J. M. Ugalde and L. Etgar and I. Infante and F. De Angelis},
  journal = {Physical Chemistry Chemical Physics},
  year = {2015},
  volume = {17},
  number = {8},
  pages = {6076-6086},
  doi = {10.1039/c4cp04976d},
  url = {https://doi.org/10.1039/c4cp04976d},
}

@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{10-1021-acs-jpca-5b01585,
  title = {Performance of PNOF6 for Hydrogen Abstraction Reactions},
  author = {X. Lopez and M. Piris and F. Ruiperez and J. M. Ugalde},
  journal = {Journal of Physical Chemistry A},
  year = {2015},
  volume = {119},
  number = {27},
  pages = {6981-6988},
  doi = {10.1021/acs.jpca.5b01585},
  url = {https://doi.org/10.1021/acs.jpca.5b01585},
}

@article{10-1021-om5011947,
  title = {Homopolymerization of Ethylene by Palladium Phosphine Sulfonate Catalysts: The Role of Structural and Environmental Factors},
  author = {E. Rezabal and J. M. Asua and J. M. Ugalde},
  journal = {Organometallics},
  year = {2015},
  volume = {34},
  number = {1},
  pages = {373-380},
  doi = {10.1021/om5011947},
  url = {https://doi.org/10.1021/om5011947},
}

@article{10-1039-c5ra05142h,
  title = {Ceramide increases free volume voids in DPPC membranes},
  author = {E. Axpe and A. B. Garcia-Arribas and J. I. Mujika and D. Merida and A. Alonso and X. Lopez and J. A. Garcia and J. M. Ugalde and F. M. Goni and F. Plazaola},
  journal = {Rsc Advances},
  year = {2015},
  volume = {5},
  number = {55},
  pages = {44282-44290},
  doi = {10.1039/c5ra05142h},
  url = {https://doi.org/10.1039/c5ra05142h},
}

@inbook{piris-2014-one-electron-picture-pnof5-chapter,
  title = {The one-electron picture in the Piris Natural Orbital Functional 5 (PNOF5)},
  author = {M. Piris and J. M. Matxain and X. Lopez and J. M. Ugalde},
  booktitle = {Highlights in Theoretical Chemistry},
  publisher = {Springer},
  year = {2014},
  volume = {5},
  pages = {5-15},
  url = {http://www.springer.com/la/book/9783642412714},
}

@article{10-1021-jp501447q,
  title = {Quantum Dot Photoactivation of Pt(IV) Anticancer Agents: Evidence of an Electron Transfer Mechanism Driven by Electronic Coupling},
  author = {I. Infante and J. M. Azpiroz and N. G. Blanco and E. Ruggiero and J. M. Ugalde and J. C. Mareque-Rivas and L. Salassa},
  journal = {Journal of Physical Chemistry C},
  year = {2014},
  volume = {118},
  number = {16},
  pages = {8712-8721},
  doi = {10.1021/jp501447q},
  url = {https://doi.org/10.1021/jp501447q},
}

@article{10-1002-qua-24663,
  title = {Perspective on Natural Orbital Functional Theory},
  author = {M. Piris and J. M. Ugalde},
  journal = {International Journal of Quantum Chemistry},
  year = {2014},
  volume = {114},
  number = {18},
  pages = {1169-1175},
  doi = {10.1002/qua.24663},
  url = {https://doi.org/10.1002/qua.24663},
}

@article{10-1021-ct5002736,
  title = {New Approximation to the Third-Order Density. Application to the Calculation of Correlated Multicenter Indices},
  author = {Ferran Feixas and Miquel Sola and Juan M. Barroso and Jesus M. Ugalde and Eduard Matito},
  journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},
  year = {2014},
  volume = {10},
  number = {8},
  pages = {3055-3065},
  doi = {10.1021/ct5002736},
  url = {https://doi.org/10.1021/ct5002736},
}

@article{10-1039-c4cp02770a,
  title = {Mapping the affinity of aluminum(III) for biophosphates: interaction mode and binding affinity in 1:1 complexes},
  author = {N. B. Luque and J. I. Mujika and E. Rezabal and J. M. Ugalde and X. Lopez},
  journal = {Physical Chemistry Chemical Physics},
  year = {2014},
  volume = {16},
  number = {37},
  pages = {20107-20119},
  doi = {10.1039/c4cp02770a},
  url = {https://doi.org/10.1039/c4cp02770a},
}

@article{10-1063-1-4904397,
  title = {Electron correlation in the GK state of the hydrogen molecule (vol 127, 074307, 2007)},
  author = {J. Wang and Y. Wang and S. L. Ni and J. M. Ugalde},
  journal = {Journal of Chemical Physics},
  year = {2014},
  volume = {141},
  number = {24},
  doi = {10.1063/1.4904397},
  url = {https://doi.org/10.1063/1.4904397},
}

@article{10-1021-jp409182r,
  title = {Effect of Structural Dynamics on the Opto-Electronic Properties of Bare and Hydrated ZnS QDs},
  author = {J. M. Azpiroz and E. Mosconi and J. M. Ugalde and F. De Angelis},
  journal = {Journal of Physical Chemistry C},
  year = {2014},
  volume = {118},
  number = {6},
  pages = {3274-3284},
  doi = {10.1021/jp409182r},
  url = {https://doi.org/10.1021/jp409182r},
}

@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{10-1007-s00894-014-2227-3,
  title = {CdS nanoclusters doped with divalent atoms},
  author = {E. Jimenez-Izal and J. M. Azpiroz and R. Gupta and J. M. Matxain and J. M. Ugalde},
  journal = {Journal of Molecular Modeling},
  year = {2014},
  volume = {20},
  number = {6},
  doi = {10.1007/s00894-014-2227-3},
  url = {https://doi.org/10.1007/s00894-014-2227-3},
}

@article{10-1021-jo500488c,
  title = {Carbo-Cages: A Computational Study},
  author = {J. M. Azpiroz and R. Islas and D. Moreno and M. A. Fernandez-Herrera and S. Pan and P. K. Chattaraj and G. Martinez-Guajardo and J. M. Ugalde and G. Merino},
  journal = {Journal of Organic Chemistry},
  year = {2014},
  volume = {79},
  number = {12},
  pages = {5463-5470},
  doi = {10.1021/jo500488c},
  url = {https://doi.org/10.1021/jo500488c},
}

@article{10-1021-ct400513s,
  title = {Benchmark Assessment of Density Functional Methods on Group II-VI MX (M = Zn, Cd; X = S, Se, Te) Quantum Dots},
  author = {J. M. Azpiroz and J. M. Ugalde and I. Infante},
  journal = {Journal of Chemical Theory and Computation},
  year = {2014},
  volume = {10},
  number = {1},
  pages = {76-89},
  doi = {10.1021/ct400513s},
  url = {https://doi.org/10.1021/ct400513s},
}

@article{10-1021-jp502724w,
  title = {Aluminum Interaction with Glutamate and alpha-Ketoglutarate: A Computational Study},
  author = {J. I. Mujika and J. M. Ugalde and X. Lopez},
  journal = {Journal of Physical Chemistry B},
  year = {2014},
  volume = {118},
  number = {24},
  pages = {6680-6686},
  doi = {10.1021/jp502724w},
  url = {https://doi.org/10.1021/jp502724w},
}

@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{10-1007-s00214-012-1298-4,
  title = {The one-electron picture in the Piris natural orbital functional 5 (PNOF5)},
  author = {M. Piris and J. M. Matxain and X. Lopez and J. M. Ugalde},
  journal = {Theoretical Chemistry Accounts},
  year = {2013},
  volume = {132},
  number = {2},
  doi = {10.1007/s00214-012-1298-4},
  url = {https://doi.org/10.1007/s00214-012-1298-4},
}

@article{10-1039-c2cp43559d,
  title = {The natural orbital functional theory of the bonding in Cr-2, Mo-2 and W-2},
  author = {F. Ruiperez and M. Piris and J. M. Ugalde and J. M. Matxain},
  journal = {Physical Chemistry Chemical Physics},
  year = {2013},
  volume = {15},
  number = {6},
  pages = {2055-2062},
  doi = {10.1039/c2cp43559d},
  url = {https://doi.org/10.1039/c2cp43559d},
}

@article{10-3390-computation1030031,
  title = {Second-Row Transition- Metal Doping of (ZniSi)},
  author = {E. Jimenez-Izal and J. M. Matxain and M. Piris and J. M. Ugalde},
  journal = {Computation},
  year = {2013},
  volume = {1},
  number = {3},
  pages = {31-45},
  doi = {10.3390/computation1030031},
  url = {https://doi.org/10.3390/computation1030031},
}

@article{10-1002-chem-201300222,
  title = {Quantum Chemical Study of the Reactions between Pd+/Pt+ and H2O/H2S},
  author = {O. Lakuntza and J. M. Matxain and F. Ruiperez and J. M. Ugalde and P. B. Armentrout},
  journal = {Chemistry-a European Journal},
  year = {2013},
  volume = {19},
  number = {27},
  pages = {8832-8838},
  doi = {10.1002/chem.201300222},
  url = {https://doi.org/10.1002/chem.201300222},
}

@article{10-1039-c2cp43544f,
  title = {Quantum chemical study of the catalytic activation of methane by copper oxide and copper hydroxide cations},
  author = {E. Rezabal and F. Ruiperez and J. M. Ugalde},
  journal = {Physical Chemistry Chemical Physics},
  year = {2013},
  volume = {15},
  number = {4},
  pages = {1148-1153},
  doi = {10.1039/c2cp43544f},
  url = {https://doi.org/10.1039/c2cp43544f},
}

@article{10-1039-c3cp50892g,
  title = {On the directionality of halogen bonding},
  author = {S. M. Huber and J. D. Scanlon and E. Jimenez-Izal and J. M. Ugalde and I. Infante},
  journal = {Physical Chemistry Chemical Physics},
  year = {2013},
  volume = {15},
  number = {25},
  pages = {10350-10357},
  doi = {10.1039/c3cp50892g},
  url = {https://doi.org/10.1039/c3cp50892g},
}

@article{10-1021-ic301657c,
  title = {Molecules with High Bond Orders and Ultrashort Bond Lengths: CrU, MoU, and WU},
  author = {F. Ruiperez and G. Merino and J. M. Ugalde and I. Infante},
  journal = {Inorganic Chemistry},
  year = {2013},
  volume = {52},
  number = {6},
  pages = {2838-2843},
  doi = {10.1021/ic301657c},
  url = {https://doi.org/10.1021/ic301657c},
}

@article{10-1007-s00894-012-1553-6,
  title = {Heavy periodane},
  author = {J. M. Azpiroz and D. Moreno and A. Ramirez-Manzanares and J. M. Ugalde and M. A. Mendez-Rojas and G. Merino},
  journal = {Journal of Molecular Modeling},
  year = {2013},
  volume = {19},
  number = {5},
  pages = {1953-1958},
  doi = {10.1007/s00894-012-1553-6},
  url = {https://doi.org/10.1007/s00894-012-1553-6},
}

@article{10-1063-1-4802585,
  title = {Communication: Chemical bonding in carbon dimer isovalent series from the natural orbital functional theory perspective},
  author = {J. M. Matxain and F. Ruiperez and I. Infante and X. Lopez and J. M. Ugalde and G. Merino and M. Piris},
  journal = {Journal of Chemical Physics},
  year = {2013},
  volume = {138},
  number = {15},
  doi = {10.1063/1.4802585},
  url = {https://doi.org/10.1063/1.4802585},
}

@article{10-1039-c3cp51687c,
  title = {A DFT/TDDFT study on the optoelectronic properties of the amine-capped magic (CdSe)(13) nanocluster},
  author = {J. M. Azpiroz and J. M. Matxain and I. Infante and X. Lopez and J. M. Ugalde},
  journal = {Physical Chemistry Chemical Physics},
  year = {2013},
  volume = {15},
  number = {26},
  pages = {10996-11005},
  doi = {10.1039/c3cp51687c},
  url = {https://doi.org/10.1039/c3cp51687c},
}

@article{10-1039-c2cc33304j,
  title = {Unexpected trends in halogen-bond based noncovalent adducts},
  author = {S. M. Huber and E. Jimenez-Izal and J. M. Ugalde and I. Infante},
  journal = {Chemical Communications},
  year = {2012},
  volume = {48},
  number = {62},
  pages = {7708-7710},
  doi = {10.1039/c2cc33304j},
  url = {https://doi.org/10.1039/c2cc33304j},
}

@article{10-1002-cphc-201200205,
  title = {The Nature of Chemical Bonds from PNOF5 Calculations},
  author = {J. M. Matxain and M. Piris and J. Uranga and X. Lopez and G. Merino and J. M. Ugalde},
  journal = {Chemphyschem},
  year = {2012},
  volume = {13},
  number = {9},
  pages = {2297-2303},
  doi = {10.1002/cphc.201200205},
  url = {https://doi.org/10.1002/cphc.201200205},
}

@article{10-1063-1-4709769,
  title = {The extended Koopmans' theorem: Vertical ionization potentials from natural orbital functional theory},
  author = {M. Piris and J. M. Matxain and X. Lopez and J. M. Ugalde},
  journal = {Journal of Chemical Physics},
  year = {2012},
  volume = {136},
  number = {17},
  doi = {10.1063/1.4709769},
  url = {https://doi.org/10.1063/1.4709769},
}

@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{10-1039-c2cp41273j,
  title = {Self-assembling endohedrally doped CdS nanoclusters: new porous solid phases of CdS},
  author = {E. Jimenez-Izal and J. M. Matxain and M. Piris and J. M. Ugalde},
  journal = {Physical Chemistry Chemical Physics},
  year = {2012},
  volume = {14},
  number = {27},
  pages = {9676-9682},
  doi = {10.1039/c2cp41273j},
  url = {https://doi.org/10.1039/c2cp41273j},
}

@article{10-1016-j-jinorgbio-2012-09-008,
  title = {Pro-oxidant activity of aluminum: Promoting the Fenton reaction by reducing Fe(III) to Fe(II)},
  author = {F. Ruiperez and J. J. Mujika and J. M. Ugalde and C. Exley and X. Lopez},
  journal = {Journal of Inorganic Biochemistry},
  year = {2012},
  volume = {117},
  pages = {118-123},
  doi = {10.1016/j.jinorgbio.2012.09.008},
  url = {https://doi.org/10.1016/j.jinorgbio.2012.09.008},
}

@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{10-1021-ct300414t,
  title = {Performance of PNOF5 Natural Orbital Functional for Radical Formation Reactions: Hydrogen Atom Abstraction and C-C and O-O Homolytic Bond Cleavage in Selected Molecules},
  author = {X. Lopez and F. Ruiperez and M. Piris and J. M. Matxain and E. Matito and J. M. Ugalde},
  journal = {Journal of Chemical Theory and Computation},
  year = {2012},
  volume = {8},
  number = {8},
  pages = {2646-2652},
  doi = {10.1021/ct300414t},
  url = {https://doi.org/10.1021/ct300414t},
}

@article{10-1063-1-3682244,
  title = {Non-Born-Oppenheimer electronic and nuclear densities for a Hooke-Calogero three-particle model: Non-uniqueness of density-derived molecular structure},
  author = {E. V. Ludena and L. Echevarria and X. Lopez and J. M. Ugalde},
  journal = {Journal of Chemical Physics},
  year = {2012},
  volume = {136},
  number = {8},
  doi = {10.1063/1.3682244},
  url = {https://doi.org/10.1063/1.3682244},
}

@article{10-1021-bi300584p,
  title = {Molecular Dynamics Simulations of Iron- and Aluminum-Loaded Serum Transferrin: Protonation of Tyr188 Is Necessary To Prompt Metal Release},
  author = {J. I. Mujika and B. Escribano and E. Akhmatskaya and J. M. Ugalde and X. Lopez},
  journal = {Biochemistry},
  year = {2012},
  volume = {51},
  number = {35},
  pages = {7017-7027},
  doi = {10.1021/bi300584p},
  url = {https://doi.org/10.1021/bi300584p},
}

@article{10-1021-jp209863p,
  title = {Modeling Surface Passivation of ZnS Quantum Dots},
  author = {J. M. Azpiroz and X. Lopez and J. M. Ugalde and I. Infante},
  journal = {Journal of Physical Chemistry C},
  year = {2012},
  volume = {116},
  number = {4},
  pages = {2740-2750},
  doi = {10.1021/jp209863p},
  url = {https://doi.org/10.1021/jp209863p},
}

@article{10-1088-1367-2630-14-7-075017,
  title = {Ion energetics in electron-rich nanoplasmas},
  author = {A. Heidenreich and I. Infante and J. M. Ugalde},
  journal = {New Journal of Physics},
  year = {2012},
  volume = {14},
  doi = {10.1088/1367-2630/14/7/075017},
  url = {https://doi.org/10.1088/1367-2630/14/7/075017},
}

@article{10-1002-jcc-23059,
  title = {Electron-pair density decomposition for core-valence separable systems},
  author = {J. Wang and Y. Wang and J. M. Ugalde},
  journal = {Journal of Computational Chemistry},
  year = {2012},
  volume = {33},
  number = {28},
  pages = {2243-2249},
  doi = {10.1002/jcc.23059},
  url = {https://doi.org/10.1002/jcc.23059},
}

@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{10-1039-c2cp40898h,
  title = {An interpretation of the absorption and emission spectra of the gold dimer using modern theoretical tools},
  author = {K. R. Geethalakshmi and F. Ruiperez and S. Knecht and J. M. Ugalde and M. D. Morse and I. Infante},
  journal = {Physical Chemistry Chemical Physics},
  year = {2012},
  volume = {14},
  number = {24},
  pages = {8732-8741},
  doi = {10.1039/c2cp40898h},
  url = {https://doi.org/10.1039/c2cp40898h},
}

@article{10-1039-c2cp40671c,
  title = {Aluminum speciation in biological environments. The deprotonation of free and aluminum bound citrate in aqueous solution},
  author = {J. I. Mujika and J. M. Ugalde and X. Lopez},
  journal = {Physical Chemistry Chemical Physics},
  year = {2012},
  volume = {14},
  number = {36},
  pages = {12465-12475},
  doi = {10.1039/c2cp40671c},
  url = {https://doi.org/10.1039/c2cp40671c},
}

@article{10-1039-c2jm33744d,
  title = {A first-principles study of II-VI (II = Zn; VI = O, S, Se, Te) semiconductor nanostructures},
  author = {J. M. Azpiroz and I. Infante and X. Lopez and J. M. Ugalde and F. De Angelis},
  journal = {Journal of Materials Chemistry},
  year = {2012},
  volume = {22},
  number = {40},
  pages = {21453-21465},
  doi = {10.1039/c2jm33744d},
  url = {https://doi.org/10.1039/c2jm33744d},
}

@article{10-1039-c2cp23502a,
  title = {A computational study on the intriguing mechanisms of the gas-phase thermal activation of methane by bare Ni(H)(OH) (+)},
  author = {O. Lakuntza and J. M. Matxain and F. Ruiperez and M. Besora and F. Maseras and J. M. Ugalde and M. Schlangen and H. Schwarz},
  journal = {Physical Chemistry Chemical Physics},
  year = {2012},
  volume = {14},
  number = {26},
  pages = {9306-9310},
  doi = {10.1039/c2cp23502a},
  url = {https://doi.org/10.1039/c2cp23502a},
}

@article{10-1039-c1cc10821b,
  title = {Unravelling phenomenon of internal rotation in B-13(+) through chemical bonding analysis},
  author = {G. Martinez-Guajardo and A. P. Sergeeva and A. I. Boldyrev and T. Heine and J. M. Ugalde and G. Merino},
  journal = {Chemical Communications},
  year = {2011},
  volume = {47},
  number = {22},
  pages = {6242-6244},
  doi = {10.1039/c1cc10821b},
  url = {https://doi.org/10.1039/c1cc10821b},
}

@article{10-1021-jp108640w,
  title = {Thermal Stability of Endohedral First-Row Transition-Metal TM@ZniSi Structures},
  author = {E. Jimenez-Izal and J. M. Matxain and M. Piris and J. M. Ugalde},
  journal = {Journal of Physical Chemistry C},
  year = {2011},
  volume = {115},
  number = {16},
  pages = {7829-7835},
  doi = {10.1021/jp108640w},
  url = {https://doi.org/10.1021/jp108640w},
}

@article{rn79,
  title = {Rationalizing chemical bonding in molecular Wankel motors},
  author = {A. P. Sergeeva and G. Martinez-Guajardo and A. I. Boldyrev and T. Heine and J. M. Ugalde and G. Merino},
  journal = {Abstracts of Papers of the American Chemical Society},
  year = {2011},
  volume = {242},
}

@article{10-1021-jp203290b,
  title = {Pro-oxidant Activity of Aluminum: Stabilization of the Aluminum Superoxide Radical Ion},
  author = {J. I. Mujika and F. Ruiperez and I. Infante and J. M. Ugalde and C. Exley and X. Lopez},
  journal = {Journal of Physical Chemistry A},
  year = {2011},
  volume = {115},
  number = {24},
  pages = {6717-6723},
  doi = {10.1021/jp203290b},
  url = {https://doi.org/10.1021/jp203290b},
}

@article{10-1002-cphc-201100190,
  title = {Natural Orbital Functional Theory and Reactivity Studies of Diradical Rearrangements: Ethylene Torsion as a Case Study},
  author = {X. Lopez and M. Piris and J. M. Matxain and F. Ruiperez and J. M. Ugalde},
  journal = {Chemphyschem},
  year = {2011},
  volume = {12},
  number = {9},
  pages = {1673-1676},
  doi = {10.1002/cphc.201100190},
  url = {https://doi.org/10.1002/cphc.201100190},
}

@article{10-1002-qua-22818,
  title = {Model for a Biexciton in a Lateral Quantum Dot Based on Exact Solutions for the Hookean H-2 Molecule. I. Theoretical Aspects},
  author = {E. V. Ludena and L. Echevarria and J. M. Ugalde and X. Lopez and A. Corella-Madueno},
  journal = {International Journal of Quantum Chemistry},
  year = {2011},
  volume = {111},
  number = {7-8},
  pages = {1808-1818},
  doi = {10.1002/qua.22818},
  url = {https://doi.org/10.1002/qua.22818},
}

@article{10-1039-c1cp21696a,
  title = {Homolytic molecular dissociation in natural orbital functional theory},
  author = {J. M. Matxain and M. Piris and F. Ruiperez and X. Lopez and J. M. Ugalde},
  journal = {Physical Chemistry Chemical Physics},
  year = {2011},
  volume = {13},
  number = {45},
  pages = {20129-20135},
  doi = {10.1039/c1cp21696a},
  url = {https://doi.org/10.1039/c1cp21696a},
}

@article{10-1021-ic200061h,
  title = {Electronic Structure and Bonding in Heteronuclear Dimers of V, Cr, Mo, and W: a CASSCF/CASPT2 Study},
  author = {F. Ruiperez and J. M. Ugalde and I. Infante},
  journal = {Inorganic Chemistry},
  year = {2011},
  volume = {50},
  number = {19},
  pages = {9219-9229},
  doi = {10.1021/ic200061h},
  url = {https://doi.org/10.1021/ic200061h},
}

@article{10-1002-cphc-201100136,
  title = {Diradicals and Diradicaloids in Natural Orbital Functional Theory},
  author = {X. Lopez and F. Ruiperez and M. Piris and J. M. Matxain and J. M. Ugalde},
  journal = {Chemphyschem},
  year = {2011},
  volume = {12},
  number = {6},
  pages = {1061-1065},
  doi = {10.1002/cphc.201100136},
  url = {https://doi.org/10.1002/cphc.201100136},
}

@article{10-1007-s00214-010-0807-6,
  title = {Computational evaluation of pK(a) for oxygenated side chain containing amino acids interacting with Aluminum},
  author = {J. I. Mujika and J. M. Ugalde and X. Lopez},
  journal = {Theoretical Chemistry Accounts},
  year = {2011},
  volume = {128},
  number = {4-6},
  pages = {477-484},
  doi = {10.1007/s00214-010-0807-6},
  url = {https://doi.org/10.1007/s00214-010-0807-6},
}

@article{10-1021-ct200048z,
  title = {Complete vs Restricted Active Space Perturbation Theory Calculation of the Cr-2 Potential Energy Surface},
  author = {F. Ruiperez and F. Aquilante and J. M. Ugalde and I. Infante},
  journal = {Journal of Chemical Theory and Computation},
  year = {2011},
  volume = {7},
  number = {6},
  pages = {1640-1646},
  doi = {10.1021/ct200048z},
  url = {https://doi.org/10.1021/ct200048z},
}

@article{10-1016-j-jinorgbio-2011-07-019,
  title = {A QM/MM study of the complexes formed by aluminum and iron with serum transferrin at neutral and acidic pH},
  author = {J. I. Mujika and X. Lopez and E. Rezabal and R. Castillo and S. Marti and V. Moliner and J. M. Ugalde},
  journal = {Journal of Inorganic Biochemistry},
  year = {2011},
  volume = {105},
  number = {11},
  pages = {1446-1456},
  doi = {10.1016/j.jinorgbio.2011.07.019},
  url = {https://doi.org/10.1016/j.jinorgbio.2011.07.019},
}

@article{10-1063-1-3582792,
  title = {A natural orbital functional for multiconfigurational states},
  author = {M. Piris and X. Lopez and F. Ruiperez and J. M. Matxain and J. M. Ugalde},
  journal = {Journal of Chemical Physics},
  year = {2011},
  volume = {134},
  number = {16},
  doi = {10.1063/1.3582792},
  url = {https://doi.org/10.1063/1.3582792},
}

@article{10-1021-jp909357c,
  title = {Structure and Stability of the Endohedrally Doped (X@CdiSi)(i=4,9,12,15,16)(q=0,+/- 1)},
  author = {E. Jimenez-Izal and J. M. Matxain and M. Piris and J. M. Ugalde},
  journal = {Journal of Physical Chemistry C},
  year = {2010},
  volume = {114},
  number = {6},
  pages = {2476-2483},
  doi = {10.1021/jp909357c},
  url = {https://doi.org/10.1021/jp909357c},
}

@article{10-1063-1-3372793,
  title = {Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimer (vol 128, 194315, 2008)},
  author = {J. M. Matxain and E. Rezabal and X. Lopez and J. M. Ugalde and L. Gagliardi},
  journal = {Journal of Chemical Physics},
  year = {2010},
  volume = {132},
  number = {13},
  doi = {10.1063/1.3372793},
  url = {https://doi.org/10.1063/1.3372793},
}

@article{10-1002-cphc-200901020,
  title = {Quantum Chemical Study of the Reaction between Ni+ and H2S},
  author = {O. Lakuntza and J. M. Matxain and J. M. Ugalde},
  journal = {Chemphyschem},
  year = {2010},
  volume = {11},
  number = {14},
  pages = {3172-3178},
  doi = {10.1002/cphc.200901020},
  url = {https://doi.org/10.1002/cphc.200901020},
}

@article{10-1039-c003379k,
  title = {Performance of PNOF3 for reactivity studies: X BO and X CN isomerization reactions (X = H, Li) as a case study},
  author = {X. Lopez and M. Piris and J. M. Matxain and J. M. Ugalde},
  journal = {Physical Chemistry Chemical Physics},
  year = {2010},
  volume = {12},
  number = {40},
  pages = {12931-12934},
  doi = {10.1039/c003379k},
  url = {https://doi.org/10.1039/c003379k},
}

@article{10-1142-s0217979210057274,
  title = {KINETIC ENERGY FUNCTIONALS: EXACT ONES FROM ANALYTIC MODEL WAVE FUNCTIONS AND APPROXIMATE ONES IN ORBITAL-FREE MOLECULAR DYNAMICS},
  author = {V. V. Karasiev and X. Lopez and J. M. Ugalde and E. V. Ludena},
  journal = {International Journal of Modern Physics B},
  year = {2010},
  volume = {24},
  number = {25-26},
  pages = {5139-5151},
  doi = {10.1142/s0217979210057274},
  url = {https://doi.org/10.1142/s0217979210057274},
}

@article{10-1016-j-cplett-2010-05-008,
  title = {High-level ab initio calculations on low barrier hydrogen bonds and proton bound homodimers},
  author = {S. J. Grabowski and J. M. Ugalde},
  journal = {Chemical Physics Letters},
  year = {2010},
  volume = {493},
  number = {1-3},
  pages = {37-44},
  doi = {10.1016/j.cplett.2010.05.008},
  url = {https://doi.org/10.1016/j.cplett.2010.05.008},
}

@article{10-1016-j-cplett-2010-09-004,
  title = {Complete basis set limit extrapolation calculations with PNOF3},
  author = {J. M. Matxain and M. Piris and X. Lopez and J. M. Ugalde},
  journal = {Chemical Physics Letters},
  year = {2010},
  volume = {499},
  number = {1-3},
  pages = {164-167},
  doi = {10.1016/j.cplett.2010.09.004},
  url = {https://doi.org/10.1016/j.cplett.2010.09.004},
}

@article{10-1063-1-3298694,
  title = {Communications: Accurate description of atoms and molecules by natural orbital functional theory},
  author = {M. Piris and J. M. Matxain and X. Lopez and J. M. Ugalde},
  journal = {Journal of Chemical Physics},
  year = {2010},
  volume = {132},
  number = {3},
  doi = {10.1063/1.3298694},
  url = {https://doi.org/10.1063/1.3298694},
}

@article{10-1063-1-3481578,
  title = {Communication: The role of the positivity N-representability conditions in natural orbital functional theory},
  author = {M. Piris and J. M. Matxain and X. Lopez and J. M. Ugalde},
  journal = {Journal of Chemical Physics},
  year = {2010},
  volume = {133},
  number = {11},
  doi = {10.1063/1.3481578},
  url = {https://doi.org/10.1063/1.3481578},
}

@article{10-1021-jp103047p,
  title = {Bond Paths Show Preferable Interactions: Ab Initio and QTAIM Studies on the X-H center dot center dot center dot pi Hydrogen Bond},
  author = {S. J. Grabowski and J. M. Ugalde},
  journal = {Journal of Physical Chemistry A},
  year = {2010},
  volume = {114},
  number = {26},
  pages = {7223-7229},
  doi = {10.1021/jp103047p},
  url = {https://doi.org/10.1021/jp103047p},
}

@article{10-1021-jp101874p,
  title = {Ab Initio Study of Microsolvated Al3+-Aromatic Amino Acid Complexes},
  author = {J. Larrucea and E. Rezabal and T. Marino and N. Russo and J. M. Ugalde},
  journal = {Journal of Physical Chemistry B},
  year = {2010},
  volume = {114},
  number = {27},
  pages = {9017-9022},
  doi = {10.1021/jp101874p},
  url = {https://doi.org/10.1021/jp101874p},
}

@article{10-1139-v10-031,
  title = {Ab initio calculations on C6H6 center dot center dot center dot(HF)(n) clusters - X-H center dot center dot center dot pi hydrogen bond},
  author = {S. J. Grabowski and J. M. Ugalde},
  journal = {Canadian Journal of Chemistry},
  year = {2010},
  volume = {88},
  number = {8},
  pages = {769-778},
  doi = {10.1139/v10-031},
  url = {https://doi.org/10.1139/v10-031},
}

@article{10-1002-marc-200900528,
  title = {Synthesis of Cationic Polyelectrolytes by Inverse Microemulsion Polymerization},
  author = {G. Gonzalez and J. M. Ugalde and J. C. Cal and J. M. Asua},
  journal = {Macromolecular Rapid Communications},
  year = {2009},
  volume = {30},
  number = {23},
  pages = {2036-2041},
  doi = {10.1002/marc.200900528},
  url = {https://doi.org/10.1002/marc.200900528},
}

@article{10-1063-1-3180958,
  title = {Spin conserving natural orbital functional theory},
  author = {M. Piris and J. M. Matxain and X. Lopez and J. M. Ugalde},
  journal = {Journal of Chemical Physics},
  year = {2009},
  volume = {131},
  number = {2},
  doi = {10.1063/1.3180958},
  url = {https://doi.org/10.1063/1.3180958},
}

@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-jcc-21225,
  title = {Iterative Diagonalization for Orbital Optimization in Natural Orbital Functional Theory},
  author = {M. Piris and J. M. Ugalde},
  journal = {Journal of Computational Chemistry},
  year = {2009},
  volume = {30},
  number = {13},
  pages = {2078-2086},
  doi = {10.1002/jcc.21225},
  url = {https://doi.org/10.1002/jcc.21225},
}

@article{10-1021-ja903694d,
  title = {Designing 3-D Molecular Stars},
  author = {W. Tiznado and N. Perez-Peralta and R. Islas and A. Toro-Labbe and J. M. Ugalde and G. Merino},
  journal = {Journal of the American Chemical Society},
  year = {2009},
  volume = {131},
  number = {26},
  pages = {9426-9431},
  doi = {10.1021/ja903694d},
  url = {https://doi.org/10.1021/ja903694d},
}

@article{10-1080-00268970902740563,
  title = {Can correlation bring electrons closer together?},
  author = {J. K. Pearson and P. M. W. Gill and J. M. Ugalde and R. J. Boyd},
  journal = {Molecular Physics},
  year = {2009},
  volume = {107},
  number = {8-12},
  pages = {1089-1093},
  doi = {10.1080/00268970902740563},
  url = {https://doi.org/10.1080/00268970902740563},
}

@article{10-1002-qua-21776,
  title = {Special issue: Proceedings of the 3rd Theoretical Biophysics Symposium - Centraro, Italy, June 16-20, 2007 - Introduction},
  author = {N. Russo and M. J. Ramos and J. M. Ugalde and L. A. Eriksson},
  journal = {International Journal of Quantum Chemistry},
  year = {2008},
  volume = {108},
  number = {11},
  doi = {10.1002/qua.21776},
  url = {https://doi.org/10.1002/qua.21776},
}

@article{10-1063-1-2920480,
  title = {Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimer},
  author = {J. M. Matxain and E. Rezabal and X. Lopez and J. M. Ugalde and L. Gagliardi},
  journal = {Journal of Chemical Physics},
  year = {2008},
  volume = {128},
  number = {19},
  doi = {10.1063/1.2920480},
  url = {https://doi.org/10.1063/1.2920480},
}

@article{10-1063-1-2950094,
  title = {Piris natural orbital functional study of the dissociation of the radical helium dimer},
  author = {M. Piris and J. M. Matxain and J. M. Ugalde},
  journal = {Journal of Chemical Physics},
  year = {2008},
  volume = {129},
  number = {1},
  doi = {10.1063/1.2950094},
  url = {https://doi.org/10.1063/1.2950094},
}

@article{10-1002-qua-21572,
  title = {Natural orbital functional description of van der Waals interactions. A case study of the effect of the basis set for the helium dimer},
  author = {M. Piris and X. Lopez and J. M. Ugalde},
  journal = {International Journal of Quantum Chemistry},
  year = {2008},
  volume = {108},
  number = {10},
  pages = {1660-1663},
  doi = {10.1002/qua.21572},
  url = {https://doi.org/10.1002/qua.21572},
}

@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{10-1063-1-2937456,
  title = {Electron-pair density relaxation holes},
  author = {M. Piris and X. Lopez and J. M. Ugalde},
  journal = {Journal of Chemical Physics},
  year = {2008},
  volume = {128},
  number = {21},
  doi = {10.1063/1.2937456},
  url = {https://doi.org/10.1063/1.2937456},
}

@article{10-1063-1-2883959,
  title = {Correlation holes for the helium dimer},
  author = {M. Piris and X. Lopez and J. M. Ugalde},
  journal = {Journal of Chemical Physics},
  year = {2008},
  volume = {128},
  number = {13},
  doi = {10.1063/1.2883959},
  url = {https://doi.org/10.1063/1.2883959},
}

@article{10-1002-qua-21186,
  title = {Second International Theoretical Biophysics Symposium, Orebro University, Sweden, June 28-July 1, 2005 - Preface},
  author = {L. A. Eriksson and N. Russo and J. M. Ugalde},
  journal = {International Journal of Quantum Chemistry},
  year = {2007},
  volume = {107},
  number = {2},
  pages = {259-260},
  doi = {10.1002/qua.21186},
  url = {https://doi.org/10.1002/qua.21186},
}

@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-jp0668697,
  title = {Endohedral (X@ZniSi)(i=)(0,+/-)(4-16) nanoclusters},
  author = {J. M. Matxain and L. A. Eriksson and E. Formoso and M. Piris and J. M. Ugalde},
  journal = {Journal of Physical Chemistry C},
  year = {2007},
  volume = {111},
  number = {9},
  pages = {3560-3565},
  doi = {10.1021/jp0668697},
  url = {https://doi.org/10.1021/jp0668697},
}

@article{10-1063-1-2768531,
  title = {Electron correlation in the GK state of the hydrogen molecule},
  author = {J. Wang and Y. Wang and S. Lv and J. M. Ugalde},
  journal = {Journal of Chemical Physics},
  year = {2007},
  volume = {127},
  number = {7},
  doi = {10.1063/1.2768531},
  url = {https://doi.org/10.1063/1.2768531},
}

@article{10-1063-1-2743019,
  title = {Dispersion interactions within the Piris natural orbital functional theory: The helium dimer},
  author = {M. Piris and X. Lopez and J. M. Ugalde},
  journal = {Journal of Chemical Physics},
  year = {2007},
  volume = {126},
  number = {21},
  doi = {10.1063/1.2743019},
  url = {https://doi.org/10.1063/1.2743019},
}

@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{10-1103-physreva-74-042504,
  title = {Exact non-Born-Oppenheimer wave functions for three-particle Hookean systems with arbitrary masses},
  author = {X. Lopez and J. M. Ugalde and L. Echevarria and E. V. Ludena},
  journal = {Physical Review A},
  year = {2006},
  volume = {74},
  number = {4},
  doi = {10.1103/PhysRevA.74.042504},
  url = {https://doi.org/10.1103/PhysRevA.74.042504},
}

@article{10-1140-epjd-e2006-00024-4,
  title = {Exact non-Born-Oppenheimer wave function for the Hooke-Calogero model of the H-2 molecule},
  author = {Y. Lopez and J. M. Ugalde and E. V. Ludena},
  journal = {European Physical Journal D},
  year = {2006},
  volume = {37},
  number = {3},
  pages = {351-359},
  doi = {10.1140/epjd/e2006-00024-4},
  url = {https://doi.org/10.1140/epjd/e2006-00024-4},
}

@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{10-1063-1-2404665,
  title = {Electron correlation in the 3 (1)Sigma(+)(g) and 2 (1)Sigma(+)(u) excited state lithium molecule},
  author = {J. Wang and L. Zhang and Y. Wang and J. M. Ugalde},
  journal = {Journal of Chemical Physics},
  year = {2006},
  volume = {125},
  number = {23},
  doi = {10.1063/1.2404665},
  url = {https://doi.org/10.1063/1.2404665},
}

@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{10-1021-jp064611a,
  title = {Activation of methane by the iron dimer cation. A theoretical study},
  author = {S. Chiodo and I. Rivalta and M. D. Michelini and N. Russo and E. Sicilia and J. M. Ugalde},
  journal = {Journal of Physical Chemistry A},
  year = {2006},
  volume = {110},
  number = {45},
  pages = {12501-12511},
  doi = {10.1021/jp064611a},
  url = {https://doi.org/10.1021/jp064611a},
}

@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{10-1016-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-jp0465940,
  title = {Structure and properties of ZnS nanoclusters},
  author = {S. Hamad and C. R. A. Catlow and E. Spano and J. M. Matxain and J. M. Ugalde},
  journal = {Journal of Physical Chemistry B},
  year = {2005},
  volume = {109},
  number = {7},
  pages = {2703-2709},
  doi = {10.1021/jp0465940},
  url = {https://doi.org/10.1021/jp0465940},
}

@inproceedings{rn112,
  title = {Pair densities for the Hooke and Hooke-Calogero models of the non-Born-Oppenheimer hydrogen molecule},
  author = {E. V. Ludena and X. Lopez and J. M. Ugalde},
  year = {2005},
  volume = {4A-4B},
  pages = {1217-1221},
}

@article{10-1063-1-1940611,
  title = {Non-Born-Oppenheimer treatment of the H-2 Hookean molecule},
  author = {E. V. Ludena and X. Lopez and J. M. Ugalde},
  journal = {Journal of Chemical Physics},
  year = {2005},
  volume = {123},
  number = {2},
  doi = {10.1063/1.1940611},
  url = {https://doi.org/10.1063/1.1940611},
}

@article{10-1016-j-cplett-2005-07-015,
  title = {Extracular densities of the non-Born-Oppenheimer Hookean H-2 molecule},
  author = {X. Lopez and J. M. Ugalde and E. V. Ludena},
  journal = {Chemical Physics Letters},
  year = {2005},
  volume = {412},
  number = {4-6},
  pages = {381-385},
  doi = {10.1016/j.cplett.2005.07.015},
  url = {https://doi.org/10.1016/j.cplett.2005.07.015},
}

@article{10-1007-s10910-004-1465-5,
  title = {Electron correlation studies by means of local-scaling transformations and electron-pair density functions},
  author = {E. G. Valderrama and J. M. Ugalde},
  journal = {Journal of Mathematical Chemistry},
  year = {2005},
  volume = {37},
  number = {3},
  pages = {211-231},
  doi = {10.1007/s10910-004-1465-5},
  url = {https://doi.org/10.1007/s10910-004-1465-5},
}

@article{10-1021-om0503139,
  title = {Comparative study of various mechanisms for metallocene-catalyzed alpha-olefin polymerization},
  author = {M. Silanes and J. M. Ugalde},
  journal = {Organometallics},
  year = {2005},
  volume = {24},
  number = {13},
  pages = {3233-3246},
  doi = {10.1021/om0503139},
  url = {https://doi.org/10.1021/om0503139},
}

@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{10-1021-jp036558l,
  title = {Theoretical study of two-state reactivity of transition metal cations: The "difficult" case of iron ion interacting with water, ammonia, and methane},
  author = {S. Chiodo and O. Kondakova and M. D. Michelini and N. Russo and E. Sicilia and A. Irigoras and J. M. Ugalde},
  journal = {Journal of Physical Chemistry A},
  year = {2004},
  volume = {108},
  number = {6},
  pages = {1069-1081},
  doi = {10.1021/jp036558l},
  url = {https://doi.org/10.1021/jp036558l},
}

@article{10-1021-jp0489119,
  title = {The spin dependence of the spatial size of Fe(II) and of the structure of Fe(Il)-porphyrins},
  author = {J. M. Ugalde and B. Dunietz and A. Dreuw and M. Head-Gordon and R. J. Boyd},
  journal = {Journal of Physical Chemistry A},
  year = {2004},
  volume = {108},
  number = {21},
  pages = {4653-4657},
  doi = {10.1021/jp0489119},
  url = {https://doi.org/10.1021/jp0489119},
}

@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{10-1063-1-1630024,
  title = {A reinterpretation of the nature of the Fermi hole},
  author = {E. V. Ludena and J. M. Ugalde and X. Lopez and J. Fernandez-Rico and G. Ramirez},
  journal = {Journal of Chemical Physics},
  year = {2004},
  volume = {120},
  number = {2},
  pages = {540-547},
  doi = {10.1063/1.1630024},
  url = {https://doi.org/10.1063/1.1630024},
}

@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{10-1021-jp036296n,
  title = {Stability and arornaticity of BiNi rings and fullerenes},
  author = {J. M. Matxain and J. M. Ugalde and M. D. Towler and R. J. Needs},
  journal = {Journal of Physical Chemistry A},
  year = {2003},
  volume = {107},
  number = {46},
  pages = {10004-10010},
  doi = {10.1021/jp036296n},
  url = {https://doi.org/10.1021/jp036296n},
}

@article{10-1080-0026897031000137715,
  title = {Minimal dipole charge for a dipole-bound dianion},
  author = {I. Silanes and H. J. J. Van Dam and J. M. Ugalde},
  journal = {Molecular Physics},
  year = {2003},
  volume = {101},
  number = {16},
  pages = {2529-2532},
  doi = {10.1080/0026897031000137715},
  url = {https://doi.org/10.1080/0026897031000137715},
}

@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{10-1016-s0009-2614-03-00365-8,
  title = {Electronic metastable bound states of Mn-2(2+) and Co-2(2+)},
  author = {R. P. Diez and J. A. Alonso and J. M. Matxain and J. M. Ugalde},
  journal = {Chemical Physics Letters},
  year = {2003},
  volume = {372},
  number = {1-2},
  pages = {82-89},
  doi = {10.1016/s0009-2614(03)00365-8},
  url = {https://doi.org/10.1016/s0009-2614(03)00365-8},
}

@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{10-1002-qua-1618,
  title = {Role of electron-electron coalescence density in density functional theory},
  author = {E. Valderrama and J. M. Ugalde},
  journal = {International Journal of Quantum Chemistry},
  year = {2002},
  volume = {86},
  number = {1},
  pages = {40-45},
  doi = {10.1002/qua.1618},
  url = {https://doi.org/10.1002/qua.1618},
}

@article{rn175,
  title = {Proceedings of the International Conference on "Electronic Structure: Predictions and Applications" - Preface},
  author = {J. M. Ugalde},
  journal = {International Journal of Quantum Chemistry},
  year = {2002},
  volume = {86},
  number = {1},
  pages = {1-1},
  doi = {10.1002/qua.10072},
  url = {https://doi.org/10.1002/qua.10072},
}

@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{10-1021-jp020470a,
  title = {Binding of carbon rings to a graphite plane},
  author = {J. M. Ugalde},
  journal = {Journal of Physical Chemistry B},
  year = {2002},
  volume = {106},
  number = {27},
  pages = {6871-6874},
  doi = {10.1021/jp020470a},
  url = {https://doi.org/10.1021/jp020470a},
}

@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{10-1016-s0009-2614-01-00222-6,
  title = {On the critical stability of dipole bound dianions},
  author = {C. Sarasola and J. E. Fowler and J. M. Elorza and J. M. Ugalde},
  journal = {Chemical Physics Letters},
  year = {2001},
  volume = {337},
  number = {4-6},
  pages = {355-360},
  doi = {10.1016/s0009-2614(01)00222-6},
  url = {https://doi.org/10.1016/s0009-2614(01)00222-6},
}

@article{10-1103-physreva-64-013201,
  title = {Electronic excitation energies of small ZniSi clusters},
  author = {J. M. Matxain and A. Irigoras and J. E. Fowler and J. M. Ugalde},
  journal = {Physical Review A},
  year = {2001},
  volume = {63},
  number = {1},
  doi = {10.1103/PhysRevA.64.013201},
  url = {https://doi.org/10.1103/PhysRevA.64.013201},
}

@article{10-1063-1-1384417,
  title = {Electron-electron counterbalance density for molecules: Exchange and correlation effects},
  author = {E. Valderrama and X. Fradera and J. M. Ugalde},
  journal = {Journal of Chemical Physics},
  year = {2001},
  volume = {115},
  number = {5},
  pages = {1987-1994},
  doi = {10.1063/1.1384417},
  url = {https://doi.org/10.1063/1.1384417},
}

@article{10-1103-physreva-64-044501,
  title = {Determination of the integrated x-ray scattering intensities through the electron-pair relative-motion density at the origin},
  author = {E. Valderrama and X. Fradera and J. M. Ugalde},
  journal = {Physical Review A},
  year = {2001},
  volume = {64},
  number = {4},
  doi = {10.1103/PhysRevA.64.044501},
  url = {https://doi.org/10.1103/PhysRevA.64.044501},
}

@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},
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  pages = {7446-7453},
  doi = {10.1021/jp0112121},
  url = {https://doi.org/10.1021/jp0112121},
}

@article{10-1002-sici-1521-3773-20000218-39-4-lt-717-aid-anie717-gt-3-0-co-2-e,
  title = {Water clusters: Towards an understanding based on first principles of their static and dynamic properties},
  author = {J. M. Ugalde and I. Alkorta and J. Elguero},
  journal = {Angewandte Chemie-International Edition},
  year = {2000},
  volume = {39},
  number = {4},
  pages = {717-+},
  doi = {10.1002/(sici)1521-3773(20000218)39:4<717::aid-anie717>3.0.co;2-e},
  url = {https://doi.org/10.1002/(sici)1521-3773(20000218)39:4<717::aid-anie717>3.0.co;2-e},
}

@article{10-1021-jp991957v,
  title = {The curiously stable B-13(+) cluster and its neutral and anionic counterparts: The advantages of planarity},
  author = {J. E. Fowler and J. M. Ugalde},
  journal = {Journal of Physical Chemistry A},
  year = {2000},
  volume = {104},
  number = {2},
  pages = {397-403},
  doi = {10.1021/jp991957v},
  url = {https://doi.org/10.1021/jp991957v},
}

@article{10-1103-physreva-61-053201,
  title = {Small clusters of II-VI materials: ZniSi},
  author = {J. M. Matxain and J. E. Fowler and J. M. Ugalde},
  journal = {Physical Review A},
  year = {2000},
  volume = {61},
  number = {5},
  doi = {10.1103/PhysRevA.61.053201},
  url = {https://doi.org/10.1103/PhysRevA.61.053201},
}

@article{10-1103-physreva-62-053201,
  title = {Small clusters of II-VI materials: ZniOi},
  author = {J. M. Matxain and J. E. Fowler and J. M. Ugalde},
  journal = {Physical Review A},
  year = {2000},
  volume = {62},
  number = {5},
  doi = {10.1103/PhysRevA.62.053201},
  url = {https://doi.org/10.1103/PhysRevA.62.053201},
}

@article{10-1021-ja991657r,
  title = {Reactivity of Co+(F-3,F-5), Ni+(D-2,F-4), and Cu+(S-1,D-3): Reaction of Co+, Ni+, and Cu+ with water},
  author = {A. Irigoras and O. Elizalde and I. Silanes and J. E. Fowler and J. M. Ugalde},
  journal = {Journal of the American Chemical Society},
  year = {2000},
  volume = {122},
  number = {1},
  pages = {114-122},
  doi = {10.1021/ja991657r},
  url = {https://doi.org/10.1021/ja991657r},
}

@article{10-1063-1-480666,
  title = {Radial moments of the electron density: Gas phase results and the effects of solvation},
  author = {S. K. Worsnop and R. J. Boyd and J. M. Elorza and C. Sarasola and J. M. Ugalde},
  journal = {Journal of Chemical Physics},
  year = {2000},
  volume = {112},
  number = {3},
  pages = {1113-1121},
  doi = {10.1063/1.480666},
  url = {https://doi.org/10.1063/1.480666},
}

@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-ja990726z,
  title = {Primary reaction of the titanium-catalyzed oligomerization of phosphorus in the gas phase},
  author = {A. Irigoras and J. E. Fowler and J. M. Ugalde},
  journal = {Journal of the American Chemical Society},
  year = {2000},
  volume = {122},
  number = {7},
  pages = {1411-1413},
  doi = {10.1021/ja990726z},
  url = {https://doi.org/10.1021/ja990726z},
}

@article{10-1016-s0166-1280-99-00431-5,
  title = {Density functional studies of the n center dot a sigma charge-transfer complexes between NH3 and BrX (X = Cl, Br)},
  author = {A. Garcia and J. M. Elorza and J. M. Ugalde},
  journal = {Journal of Molecular Structure-Theochem},
  year = {2000},
  volume = {501},
  pages = {207-214},
  doi = {10.1016/s0166-1280(99)00431-5},
  url = {https://doi.org/10.1016/s0166-1280(99)00431-5},
}

@article{10-1016-s0166-1280-00-00475-9,
  title = {Cusp conditions for non-Coulombic interactions},
  author = {I. Silanes and J. M. Ugalde and R. J. Boyd},
  journal = {Journal of Molecular Structure-Theochem},
  year = {2000},
  volume = {527},
  pages = {27-33},
  doi = {10.1016/s0166-1280(00)00475-9},
  url = {https://doi.org/10.1016/s0166-1280(00)00475-9},
}

@article{10-1103-physreva-62-034502,
  title = {Charge-density concentration and electron-electron coalescence density in atoms and molecules},
  author = {X. Fradera and M. Duran and E. Valderrama and J. M. Ugalde},
  journal = {Physical Review A},
  year = {2000},
  volume = {62},
  number = {3},
  doi = {10.1103/PhysRevA.62.034502},
  url = {https://doi.org/10.1103/PhysRevA.62.034502},
}

@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{10-1016-s0009-2614-99-00310-3,
  title = {The topological features of the intracule density of the uniform electron gas},
  author = {X. Fradera and C. Sarasola and J. M. Ugalde and R. J. Boyd},
  journal = {Chemical Physics Letters},
  year = {1999},
  volume = {304},
  number = {5-6},
  pages = {393-398},
  doi = {10.1016/s0009-2614(99)00310-3},
  url = {https://doi.org/10.1016/s0009-2614(99)00310-3},
}

@article{10-1021-ja9805829,
  title = {Reactivity of Sc+(D-3,D-1) and V+(D-5,F-3): Reaction of Sc+ and V+ with water},
  author = {A. Irigoras and J. E. Fowler and J. M. Ugalde},
  journal = {Journal of the American Chemical Society},
  year = {1999},
  volume = {121},
  number = {3},
  pages = {574-580},
  doi = {10.1021/ja9805829},
  url = {https://doi.org/10.1021/ja9805829},
}

@article{10-1021-ja984469u,
  title = {Reactivity of Cr+(S-6,D-4), Mn+(S-7,S-5), and Fe+(D-6,F-4): Reaction of Cr+, Mn+, and Fe+ with water},
  author = {A. Irigoras and J. E. Fowler and J. M. Ugalde},
  journal = {Journal of the American Chemical Society},
  year = {1999},
  volume = {121},
  number = {37},
  pages = {8549-8558},
  doi = {10.1021/ja984469u},
  url = {https://doi.org/10.1021/ja984469u},
}

@article{10-1103-physreva-60-3058,
  title = {Many low-lying isomers of the cationic and neutral niobium trimer and tetramer},
  author = {J. E. Fowler and A. Garcia and J. M. Ugalde},
  journal = {Physical Review A},
  year = {1999},
  volume = {60},
  number = {4},
  pages = {3058-3070},
  doi = {10.1103/PhysRevA.60.3058},
  url = {https://doi.org/10.1103/PhysRevA.60.3058},
}

@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{10-1039-a901066a,
  title = {Density functional studies of the pseudo-pi.A sigma charge-transfer complex between cyclopropane and chlorine monofluoride},
  author = {A. Garcia and J. M. Elorza and J. M. Ugalde},
  journal = {Physical Chemistry Chemical Physics},
  year = {1999},
  volume = {1},
  number = {9},
  pages = {2203-2207},
  doi = {10.1039/a901066a},
  url = {https://doi.org/10.1039/a901066a},
}

@article{10-1063-1-479117,
  title = {Critical conditions for stable dipole-bound dianions},
  author = {C. Sarasola and J. E. Fowler and J. M. Ugalde},
  journal = {Journal of Chemical Physics},
  year = {1999},
  volume = {110},
  number = {24},
  pages = {11717-11719},
  doi = {10.1063/1.479117},
  url = {https://doi.org/10.1063/1.479117},
}

@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-jp973143p,
  title = {On the reactivity of Ti+(F-4,F-2). Reaction of Ti+ with OH2},
  author = {A. Irigoras and J. E. Fowler and J. M. Ugalde},
  journal = {Journal of Physical Chemistry A},
  year = {1998},
  volume = {102},
  number = {1},
  pages = {293-300},
  doi = {10.1021/jp973143p},
  url = {https://doi.org/10.1021/jp973143p},
}

@article{10-1016-s0009-2614-98-00038-4,
  title = {On the oxidation state of the guest atom in endohedral metallofullerene complexes},
  author = {C. Sarasola and J. M. Elorza and J. M. Ugalde},
  journal = {Chemical Physics Letters},
  year = {1998},
  volume = {285},
  number = {3-4},
  pages = {226-229},
  doi = {10.1016/s0009-2614(98)00038-4},
  url = {https://doi.org/10.1016/s0009-2614(98)00038-4},
}

@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{10-1021-jp981988a,
  title = {Density functional studies of the n center dot a sigma charge-transfer complex between sulfur dioxide and chlorine monofluoride},
  author = {A. Garcia and J. M. Elorza and J. M. Ugalde},
  journal = {Journal of Physical Chemistry A},
  year = {1998},
  volume = {102},
  number = {45},
  pages = {8974-8978},
  doi = {10.1021/jp981988a},
  url = {https://doi.org/10.1021/jp981988a},
}

@article{10-1023-a-1019145913874,
  title = {Closed-form analytical solutions for the calculation of the moments of the molecular electron density},
  author = {C. Sarasola and J. M. Elorza and J. M. Ugalde},
  journal = {Journal of Mathematical Chemistry},
  year = {1998},
  volume = {23},
  number = {3-4},
  pages = {405-414},
  doi = {10.1023/a:1019145913874},
  url = {https://doi.org/10.1023/a:1019145913874},
}

@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{10-1103-physreva-58-383,
  title = {Al-12 and the Al@Al-12 clusters},
  author = {J. E. Fowler and J. M. Ugalde},
  journal = {Physical Review A},
  year = {1998},
  volume = {58},
  number = {1},
  pages = {383-388},
  doi = {10.1103/PhysRevA.58.383},
  url = {https://doi.org/10.1103/PhysRevA.58.383},
}

@article{10-1063-1-475673,
  title = {A spin-density polarization index},
  author = {S. K. Worsnop and R. J. Boyd and C. Sarasola and J. M. Ugalde},
  journal = {Journal of Chemical Physics},
  year = {1998},
  volume = {108},
  number = {7},
  pages = {2824-2830},
  doi = {10.1063/1.475673},
  url = {https://doi.org/10.1063/1.475673},
}

@article{10-1021-jp9623103,
  title = {Transition energies and emission oscillator strengths of helium in model plasma environments},
  author = {X. Lopez and C. Sarasola and J. M. Ugalde},
  journal = {Journal of Physical Chemistry A},
  year = {1997},
  volume = {101},
  number = {10},
  pages = {1804-1807},
  doi = {10.1021/jp9623103},
  url = {https://doi.org/10.1021/jp9623103},
}

@article{10-1021-jp970396,
  title = {Reaction of P+ (P-3) with methylamine: A detailed study of the potential energy surface and reaction mechanisms},
  author = {E. M. Cruz and J. E. Fowler and X. Lopez and J. M. Ugalde},
  journal = {Journal of Physical Chemistry A},
  year = {1997},
  volume = {101},
  number = {26},
  pages = {4807-4813},
  doi = {10.1021/jp970396+},
  url = {https://doi.org/10.1021/jp970396+},
}

@article{10-1016-s0166-1280-96-04948-2,
  title = {Properties of some weakly bound complexes obtained with various density functionals},
  author = {A. Garcia and E. M. Cruz and C. Sarasola and J. M. Ugalde},
  journal = {Journal of Molecular Structure-Theochem},
  year = {1997},
  volume = {397},
  pages = {191-197},
  doi = {10.1016/s0166-1280(96)04948-2},
  url = {https://doi.org/10.1016/s0166-1280(96)04948-2},
}

@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{rn225,
  title = {G2 study of triplet H-4,Si,P (+) potential energy surface: Mechanism for reaction of P+(P-3) with silane},
  author = {E. M. Cruz and X. Lopez and M. Sarobe and F. P. Cossio and J. M. Ugalde},
  journal = {Journal of Computational Chemistry},
  year = {1997},
  volume = {18},
  number = {1},
  pages = {9-19},
  doi = {10.1002/(sici)1096-987x(19970115)18:1<9::aid-jcc2>3.0.co;2-u},
  url = {https://doi.org/10.1002/(sici)1096-987x(19970115)18:1<9::aid-jcc2>3.0.co;2-u},
}

@article{10-1021-jp962357o,
  title = {G2 study of the triplet and singlet H-3,P-2 (+) potential energy surfaces. Mechanisms for the reaction of P+(D-1,P-3) with PH3},
  author = {E. M. Cruz and X. Lopez and M. Ayerbe and J. M. Ugalde},
  journal = {Journal of Physical Chemistry A},
  year = {1997},
  volume = {101},
  number = {11},
  pages = {2166-2172},
  doi = {10.1021/jp962357o},
  url = {https://doi.org/10.1021/jp962357o},
}

@article{rn222,
  title = {Evaluation of screened nuclear attraction and electron repulsion molecular integrals over Gaussian basis functions},
  author = {J. M. Ugalde and C. Sarasola},
  journal = {International Journal of Quantum Chemistry},
  year = {1997},
  volume = {62},
  number = {3},
  pages = {273-278},
  doi = {10.1002/(sici)1097-461x(1997)62:3<273::aid-qua5>3.3.co;2-y},
  url = {https://doi.org/10.1002/(sici)1097-461x(1997)62:3<273::aid-qua5>3.3.co;2-y},
}

@article{10-1021-jp9628646,
  title = {Density functional studies of the b pi.a sigma charge-transfer complex formed between ethyne and chlorine monofluoride},
  author = {A. Garcia and E. M. Cruz and C. Sarasola and J. M. Ugalde},
  journal = {Journal of Physical Chemistry A},
  year = {1997},
  volume = {101},
  number = {16},
  pages = {3021-3024},
  doi = {10.1021/jp9628646},
  url = {https://doi.org/10.1021/jp9628646},
}

@article{10-1103-physreva-56-1642,
  title = {Atomic and molecular bound ground states of the Yukawa potential},
  author = {J. M. Ugalde and C. Sarasola and X. Lopez},
  journal = {Physical Review A},
  year = {1997},
  volume = {56},
  number = {2},
  pages = {1642-1645},
  doi = {10.1103/PhysRevA.56.1642},
  url = {https://doi.org/10.1103/PhysRevA.56.1642},
}

@article{10-1103-physrevlett-79-4112,
  title = {Absence of a ''Threshold effect'' in the energy loss of slow protons traversing large-band-gap insulators},
  author = {K. Eder and D. Semrad and P. Bauer and R. Golser and P. MaierKomor and F. Aumayr and M. Penalba and A. Arnau and J. M. Ugalde and P. M. Echenique},
  journal = {Physical Review Letters},
  year = {1997},
  volume = {79},
  number = {21},
  pages = {4112-4115},
  doi = {10.1103/PhysRevLett.79.4112},
  url = {https://doi.org/10.1103/PhysRevLett.79.4112},
}

@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{10-1139-v96-277,
  title = {Theoretical study of the PSi2 radical},
  author = {J. M. Elorza and J. M. Ugalde},
  journal = {Canadian Journal of Chemistry-Revue Canadienne De Chimie},
  year = {1996},
  volume = {74},
  number = {12},
  pages = {2476-2480},
  doi = {10.1139/v96-277},
  url = {https://doi.org/10.1139/v96-277},
}

@article{10-1021-jo951867w,
  title = {Solvent and substituent effects in the periselectivity of the Staudinger reaction between ketenes and alpha,beta-unsaturated imines. A theoretical and experimental study},
  author = {B. Lecea and I. Arrastia and A. Arrieta and G. Roa and X. Lopez and M. I. Arriortua and J. M. Ugalde and F. P. Cossio},
  journal = {Journal of Organic Chemistry},
  year = {1996},
  volume = {61},
  number = {9},
  pages = {3070-3079},
  doi = {10.1021/jo951867w},
  url = {https://doi.org/10.1021/jo951867w},
}

@article{10-1016-0166-1280-95-04450-7,
  title = {Performance of Becke's exchange functional fitted for gaussian basis sets},
  author = {A. Garcia and E. M. Cruz and C. Sarasola and J. M. Ugalde},
  journal = {Theochem-Journal of Molecular Structure},
  year = {1996},
  volume = {363},
  number = {3},
  pages = {279-290},
  doi = {10.1016/0166-1280(95)04450-7},
  url = {https://doi.org/10.1016/0166-1280(95)04450-7},
}

@article{10-1021-jp953779l,
  title = {On the molecular and electronic structures of the H3TiTiH3 species},
  author = {A. Garcia and J. M. Ugalde},
  journal = {Journal of Physical Chemistry},
  year = {1996},
  volume = {100},
  number = {30},
  pages = {12277-12279},
  doi = {10.1021/jp953779l},
  url = {https://doi.org/10.1021/jp953779l},
}

@article{10-1139-v96-203,
  title = {On the dissociation energy of Ti(OH2)(+). An MCSCF, CCSD(T), and DFT study},
  author = {A. Irigoras and J. M. Ugalde and X. Lopez and C. Sarasola},
  journal = {Canadian Journal of Chemistry-Revue Canadienne De Chimie},
  year = {1996},
  volume = {74},
  number = {10},
  pages = {1824-1829},
  doi = {10.1139/v96-203},
  url = {https://doi.org/10.1139/v96-203},
}

@article{10-1139-v96-116,
  title = {On the accuracy of density functional theory for ion-molecule clusters. A case study of PL(n)(+) clusters of the first and second row hydrides},
  author = {X. Lopez and J. M. Ugalde and C. Sarasola and F. P. Cossio},
  journal = {Canadian Journal of Chemistry},
  year = {1996},
  volume = {74},
  number = {6},
  pages = {1032-1048},
  doi = {10.1139/v96-116},
  url = {https://doi.org/10.1139/v96-116},
}

@article{10-1021-ja952257g,
  title = {Characterization of (P(+)L(x))L(y) ion molecule clusters of first-row hydrides},
  author = {X. Lopez and J. M. Ugalde and F. P. Cossio},
  journal = {Journal of the American Chemical Society},
  year = {1996},
  volume = {118},
  number = {11},
  pages = {2718-2725},
  doi = {10.1021/ja952257g},
  url = {https://doi.org/10.1021/ja952257g},
}

@article{10-1103-physreva-54-2868,
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@article{10-1021-jp9530764,
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@article{10-1021-jp953533g,
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@article{10-1021-j100017a023,
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@article{10-1021-ja00154a033,
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@article{10-1021-ja00154a034,
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@article{10-1021-j100018a010,
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@article{10-1021-j100032a019,
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@article{10-1021-j100063a017,
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@article{10-1021-j100066a013,
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@article{10-1016-0040-4039-94-80128-2,
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@article{10-1088-0953-4075-27-3-009,
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@article{10-1021-j100060a014,
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@article{10-1021-j100124a013,
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@article{10-1021-j100118a024,
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@article{10-1021-j100139a014,
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}

@article{10-1088-0022-3700-20-10-009,
  title = {EXCHANGE-CORRELATION EFFECTS IN MOMENTUM SPACE FOR ATOMS - AN ANALYSIS OF THE ISOELECTRONIC SERIES OF LI 2S AND BE 1S},
  author = {J. M. Ugalde},
  journal = {Journal of Physics B-Atomic Molecular and Optical Physics},
  year = {1987},
  volume = {20},
  number = {10},
  pages = {2153-2163},
  doi = {10.1088/0022-3700/20/10/009},
  url = {https://doi.org/10.1088/0022-3700/20/10/009},
}

@article{10-1088-0022-3700-18-20-001,
  title = {THE RADIUS OF THE FERMI HOLE IN ATOMS},
  author = {J. M. Ugalde and R. J. Boyd},
  journal = {Journal of Physics B-Atomic Molecular and Optical Physics},
  year = {1985},
  volume = {18},
  number = {20},
  pages = {L701-L705},
  doi = {10.1088/0022-3700/18/20/001},
  url = {https://doi.org/10.1088/0022-3700/18/20/001},
}

@article{10-1088-0022-3700-18-20-006,
  title = {AN ANALYSIS OF THE EXCHANGE CORRELATION-EFFECTS IN THE ISOELECTRONIC SERIES OF THE 2S GROUND-STATE OF LITHIUM IN TERMS OF THE INTERELECTRONIC DISTANCE},
  author = {J. M. Ugalde},
  journal = {Journal of Physics B-Atomic Molecular and Optical Physics},
  year = {1985},
  volume = {18},
  number = {20},
  pages = {4019-4029},
  doi = {10.1088/0022-3700/18/20/006},
  url = {https://doi.org/10.1088/0022-3700/18/20/006},
}