Kimika Teorikoa

@article{Ugartemendia2024,

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

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

doi = {10.1002/cctc.202301137},

issn = {1867-3899},

year  = {2024},

date = {2024-02-08},

journal = {ChemCatChem},

volume = {16},

number = {3},

publisher = {Wiley},

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

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Aduriz-Arrizabalaga2023,

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

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

doi = {10.1039/d3cp02070c},

issn = {1463-9084},

year  = {2023},

date = {2023-10-18},

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

volume = {25},

number = {40},

pages = {27618--27627},

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

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

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN2,

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

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

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

doi = {10.1002/qua.27043},

issn = {0020-7608},

year  = {2023},

date = {2023-01-01},

journal = {International Journal of Quantum Chemistry},

volume = {123},

number = {5},

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

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

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

1097-461x},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN434,

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

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

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

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

issn = {0022-3263},

year  = {2023},

date = {2023-01-01},

journal = {Journal of Organic Chemistry},

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

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

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

1520-6904},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN5,

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

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

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

doi = {10.1002/cphc.202100773},

issn = {1439-4235},

year  = {2022},

date = {2022-01-01},

journal = {Chemphyschem},

volume = {23},

number = {5},

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

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

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

1439-7641},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN339,

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

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

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

doi = {10.1063/5.0088784},

year  = {2022},

date = {2022-01-01},

journal = {Aip Advances},

volume = {12},

number = {7},

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

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

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

2158-3226},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN436,

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

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

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

doi = {10.1063/5.0089179},

issn = {0021-9606},

year  = {2022},

date = {2022-01-01},

journal = {Journal of Chemical Physics},

volume = {156},

number = {17},

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

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

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

1089-7690},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN435,

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

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

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

doi = {10.1063/5.0098161},

issn = {0021-9606},

year  = {2022},

date = {2022-01-01},

journal = {Journal of Chemical Physics},

volume = {156},

number = {20},

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

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

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

1089-7690},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN7,

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

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

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

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

issn = {1089-5639},

year  = {2021},

date = {2021-01-01},

journal = {Journal of Physical Chemistry A},

volume = {125},

number = {24},

pages = {5246-5255},

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

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

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

1520-5215},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN8,

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

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

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

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

issn = {1432-881X},

year  = {2021},

date = {2021-01-01},

journal = {Theoretical Chemistry Accounts},

volume = {140},

number = {6},

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

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

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

1432-2234},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN437,

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

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

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

doi = {10.1002/cphc.202100407},

issn = {1439-4235},

year  = {2021},

date = {2021-01-01},

journal = {Chemphyschem},

volume = {22},

number = {15},

pages = {1603-1610},

note = {Ugartemendia, Andoni Peeters, Kristien Ferrari, Piero de Cozar, Abel Mercero, Jose M. Janssens, Ewald Jimenez-Izal, Elisa 

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

de Cózar, Abel/0000-0001-8430-4076; Mercero, Jose/0000-0003-4857-6685; Peeters, Kristien/0000-0001-5171-5442; Jimenez-Izal, Elisa/0000-0003-1127-2100; Ugartemendia Biurrun, Andoni/0000-0003-4091-7780; Janssens, Ewald/0000-0002-5945-1194; Ferrari, Piero/0000-0001-6096-7772 

1439-7641},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN438,

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

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

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

doi = {10.1002/chem.201902817},

issn = {0947-6539},

year  = {2019},

date = {2019-01-01},

journal = {Chemistry-a European Journal},

volume = {25},

number = {53},

pages = {12431-12438},

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

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

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

1521-3765},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN21,

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

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

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

doi = {10.1039/c8cp91727b},

issn = {1463-9076},

year  = {2018},

date = {2018-01-01},

journal = {Physical Chemistry Chemical Physics},

volume = {20},

number = {17},

pages = {12323-12323},

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

Ugalde, Jesus/M-2771-2014 

Ugalde, Jesus/0000-0001-8980-9751 

1463-9084},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN25,

title = {The aromaticity of dicupra 10 annulenes},

author = {R. Grande-Aztatzi and J. M. Mercero and E. Matito and G. Frenking and J. M. Ugalde},

url = {<Go to ISI>://WOS:000399164400036},

doi = {10.1039/c7cp00092h},

issn = {1463-9076},

year  = {2017},

date = {2017-01-01},

journal = {Physical Chemistry Chemical Physics},

volume = {19},

number = {14},

pages = {9669-9675},

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

Grande-Aztatzi, Rafael/G-4660-2015; Matito, Eduard/A-6532-2009; Mercero, Jose/E-6828-2010; Ugalde, Jesus/M-2771-2014 

Grande-Aztatzi, Rafael/0000-0002-1919-4883; Matito, Eduard/0000-0001-6895-4562; Mercero, Jose/0000-0003-4857-6685; Ugalde, Jesus/0000-0001-8980-9751 

1463-9084},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN24,

title = {The aromaticity of dicupra 10 annulenes (vol 19, pg 9669, 2017)},

author = {R. Grande-Aztatzi and J. M. Mercero and E. Matito and G. Frenking and J. M. Ugalde},

url = {<Go to ISI>://WOS:000400862400028},

doi = {10.1039/c7cp90082a},

issn = {1463-9076},

year  = {2017},

date = {2017-01-01},

journal = {Physical Chemistry Chemical Physics},

volume = {19},

number = {17},

pages = {10951-10951},

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

Mercero, Jose/E-6828-2010; Matito, Eduard/A-6532-2009; Ugalde, Jesus/M-2771-2014 

Mercero, Jose/0000-0003-4857-6685; Matito, Eduard/0000-0001-6895-4562; Ugalde, Jesus/0000-0001-8980-9751 

1463-9084},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN35,

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

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

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

doi = {10.1063/1.4943129},

issn = {0021-9606},

year  = {2016},

date = {2016-01-01},

journal = {Journal of Chemical Physics},

volume = {144},

number = {11},

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

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

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

1089-7690},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN34,

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

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

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

doi = {10.1039/c5cp07263h},

issn = {1463-9076},

year  = {2016},

date = {2016-01-01},

journal = {Physical Chemistry Chemical Physics},

volume = {18},

number = {17},

pages = {11879-11884},

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

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

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

1463-9084},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN115,

title = {The electron-pair density distribution of the (1,3)Pi(u) excited states of H-2},

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

url = {<Go to ISI>://WOS:000390320300003},

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

issn = {0008-4042},

year  = {2016},

date = {2016-01-01},

journal = {Canadian Journal of Chemistry},

volume = {94},

number = {12},

pages = {998-1001},

note = {Mercero, J. M. Rodriguez-Mayorga, M. Matito, E. Lopez, X. Ugalde, J. M. 

Lopez, Xabier/G-5690-2015; Matito, Eduard/A-6532-2009; Ugalde, Jesus/M-2771-2014; Mercero, Jose/E-6828-2010; Rodriguez Mayorga, Mauricio/AHB-2658-2022 

Lopez, Xabier/0000-0002-2711-3588; Matito, Eduard/0000-0001-6895-4562; Ugalde, Jesus/0000-0001-8980-9751; Mercero, Jose/0000-0003-4857-6685; Rodriguez Mayorga, Mauricio/0000-0003-0869-9787 

1480-3291 

Si},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN439,

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

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

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

doi = {10.1039/c4cp05659k},

issn = {1463-9076},

year  = {2015},

date = {2015-01-01},

journal = {Physical Chemistry Chemical Physics},

volume = {17},

number = {6},

pages = {4620-4624},

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

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

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

1463-9084},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN44,

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

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

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

doi = {10.1039/c5cs00341e},

issn = {0306-0012},

year  = {2015},

date = {2015-01-01},

journal = {Chemical Society Reviews},

volume = {44},

number = {18},

pages = {6519-6534},

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

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

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

1460-4744},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN41,

title = {The Electronic Structure of the Al-3(-) Anion: Is it Aromatic?},

author = {J. M. Mercero and E. Matito and F. Ruiperez and I. Infante and X. Lopez and J. M. Ugalde},

url = {<Go to ISI>://WOS:000357027300003},

doi = {10.1002/chem.201501350},

issn = {0947-6539},

year  = {2015},

date = {2015-01-01},

journal = {Chemistry-a European Journal},

volume = {21},

number = {27},

pages = {9610-9614},

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

Infante, Ivan/A-1912-2011; Mercero, Jose/E-6828-2010; Ugalde, Jesus/M-2771-2014; Ruiperez, Fernando/H-9744-2013; Lopez, Xabier/G-5690-2015; Matito, Eduard/A-6532-2009 

Infante, Ivan/0000-0003-3467-9376; Mercero, Jose/0000-0003-4857-6685; Ugalde, Jesus/0000-0001-8980-9751; Ruiperez, Fernando/0000-0002-5585-245X; Lopez, Xabier/0000-0002-2711-3588; Matito, Eduard/0000-0001-6895-4562 

1521-3765},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN49,

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

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

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

doi = {10.1021/jp501496b},

issn = {1089-5639},

year  = {2014},

date = {2014-01-01},

journal = {Journal of Physical Chemistry A},

volume = {118},

number = {24},

pages = {4309-4314},

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

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

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

1520-5215},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN52,

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

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

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

doi = {10.5936/csbj.201403002},

issn = {2001-0370},

year  = {2014},

date = {2014-01-01},

journal = {Computational and Structural Biotechnology Journal},

volume = {9},

number = {15},

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

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

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

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN73,

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},

url = {<Go to ISI>://WOS:000298147500004},

doi = {10.1016/j.cplett.2011.11.030},

issn = {0009-2614},

year  = {2012},

date = {2012-01-01},

journal = {Chemical Physics Letters},

volume = {519-20},

pages = {29-33},

note = {Castro, Abril Carolina Audiffred, Martha Mercero, Jose M. Ugalde, Jesus M. Mendez-Rojas, Miguel A. Merino, Gabriel 

Mendez-Rojas, Miguel Angel/B-8576-2009; Castro, Abril C./E-6348-2013; Ugalde, Jesus/M-2771-2014; Mercero, Jose/E-6828-2010; Merino, Gabriel/A-1046-2009 

Mendez-Rojas, Miguel Angel/0000-0002-4758-3763; Castro, Abril C./0000-0003-0328-1381; Ugalde, Jesus/0000-0001-8980-9751; Mercero, Jose/0000-0003-4857-6685; 

1873-4448},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN74,

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},

url = {<Go to ISI>://WOS:000310005700005},

doi = {10.1039/c2cp40839b},

issn = {1463-9076},

year  = {2012},

date = {2012-01-01},

journal = {Physical Chemistry Chemical Physics},

volume = {14},

number = {43},

pages = {14764-14768},

note = {Castro, Abril C. Martinez-Guajardo, Gerardo Johnson, Thomas Ugalde, Jesus M. Wu, Yan-bo Mercero, Jose M. Heine, Thomas Donald, Kelling J. Merino, Gabriel 

Wu, Yan-Bo/N-3377-2014; Castro, Abril C./E-6348-2013; Merino, Gabriel/A-1046-2009; Ugalde, Jesus/M-2771-2014; Heine, Thomas/H-5446-2011; Mercero, Jose/E-6828-2010 

Castro, Abril C./0000-0003-0328-1381; Ugalde, Jesus/0000-0001-8980-9751; Heine, Thomas/0000-0003-2379-6251; Mercero, Jose/0000-0003-4857-6685 

1463-9084},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN71,

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},

url = {<Go to ISI>://WOS:000301931800052},

doi = {10.1016/j.cplett.2012.02.041},

issn = {0009-2614},

year  = {2012},

date = {2012-01-01},

journal = {Chemical Physics Letters},

volume = {531},

pages = {272-274},

note = {Matxain, Jon M. Piris, Mario Mercero, Jose M. Lopez, Xabier Ugalde, Jesus M. 

Ugalde, Jesus/M-2771-2014; Piris, Mario/E-7406-2010; Mercero, Jose/E-6828-2010; Matxain, Jon M./J-8184-2014; Lopez, Xabier/G-5690-2015 

Ugalde, Jesus/0000-0001-8980-9751; Piris, Mario/0000-0003-0222-2953; Mercero, Jose/0000-0003-4857-6685; Matxain, Jon M./0000-0002-6342-0649; Lopez, Xabier/0000-0002-2711-3588 

1873-4448},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN440,

title = {Vibrational spectroscopy of self-assembling aromatic peptide derivates},

author = {W. Nuansing and A. Rebollo and J. M. Mercero and J. Zuniga and A. M. Bittner},

url = {<Go to ISI>://WOS:000310248400009},

doi = {10.1002/jrs.4063},

issn = {0377-0486},

year  = {2012},

date = {2012-01-01},

journal = {Journal of Raman Spectroscopy},

volume = {43},

number = {10},

pages = {1397-1406},

note = {Nuansing, Wiwat Rebollo, Amaia Maria Mercero, Jose Zuniga, Javier Michael Bittner, Alexander 

Bittner, Alexander M./C-2664-2017; nuansing, wiwat/K-8997-2012; Nuansing, Wiwat/AGZ-7887-2022; Mercero, Jose/E-6828-2010; Zuñiga, Fco. Javier/H-9154-2015 

Bittner, Alexander M./0000-0003-4815-2444; nuansing, wiwat/0000-0003-2959-7085; Nuansing, Wiwat/0000-0003-2959-7085; Mercero, Jose/0000-0003-4857-6685; Zuñiga, Fco. Javier/0000-0001-8616-0766; nanoGUNE, CIC/0000-0001-7874-5254 

1097-4555},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN94,

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},

url = {<Go to ISI>://WOS:000266484700031},

doi = {10.1021/ja8095043},

issn = {0002-7863},

year  = {2009},

date = {2009-01-01},

journal = {Journal of the American Chemical Society},

volume = {131},

number = {20},

pages = {6949-+},

note = {Mercero, Jose M. Piris, Mario Matxain, Jon M. Lopez, Xabier Ugalde, Jesus M. 

Ugalde, Jesus/M-2771-2014; Lopez, Xabier/G-5690-2015; Matxain, Jon M./J-8184-2014; Piris, Mario/E-7406-2010; Mercero, Jose/E-6828-2010 

Ugalde, Jesus/0000-0001-8980-9751; Lopez, Xabier/0000-0002-2711-3588; Matxain, Jon M./0000-0002-6342-0649; Piris, Mario/0000-0003-0222-2953; Mercero, Jose/0000-0003-4857-6685},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN100,

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},

url = {<Go to ISI>://WOS:000260035900016},

doi = {10.1002/chem.200800376},

issn = {0947-6539},

year  = {2008},

date = {2008-01-01},

journal = {Chemistry-a European Journal},

volume = {14},

number = {28},

pages = {8547-8554},

note = {Matxain, Jon M. Formoso, Elena Mercero, Jose M. Piris, Mario Lopez, Xabier Ugalde, Jesus M. 

Formoso, Elena/E-6834-2010; Mercero, Jose/E-6828-2010; Ugalde, Jesus/M-2771-2014; Piris, Mario/E-7406-2010; Matxain, Jon M./J-8184-2014; Lopez, Xabier/G-5690-2015 

Formoso, Elena/0000-0002-7106-3717; Mercero, Jose/0000-0003-4857-6685; Ugalde, Jesus/0000-0001-8980-9751; Piris, Mario/0000-0003-0222-2953; Matxain, Jon M./0000-0002-6342-0649; Lopez, Xabier/0000-0002-2711-3588 

1521-3765},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN141,

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},

url = {<Go to ISI>://WOS:000249329600009},

doi = {10.1021/jp073773j},

issn = {1932-7447},

year  = {2007},

date = {2007-01-01},

journal = {Journal of Physical Chemistry C},

volume = {111},

number = {36},

pages = {13354-13360},

note = {Matxain, J. M. Eriksson, L. A. Mercero, J. M. Lopez, X. Piris, M. Ugalde, J. M. Poater, J. Matito, E. Sola, M. 

Piris, Mario/E-7406-2010; Solà, Miquel/A-6155-2009; Matito, Eduard/A-6532-2009; Matxain, Jon M./J-8184-2014; Mercero, Jose/E-6828-2010; Eriksson, Leif A/D-1226-2012; Poater, Jordi/B-5028-2009; Lopez, Xabier/G-5690-2015; Ugalde, Jesus/M-2771-2014 

Piris, Mario/0000-0003-0222-2953; Solà, Miquel/0000-0002-1917-7450; Matito, Eduard/0000-0001-6895-4562; Matxain, Jon M./0000-0002-6342-0649; Mercero, Jose/0000-0003-4857-6685; Eriksson, Leif A/0000-0001-5654-3109; Poater, Jordi/0000-0002-0814-5074; Lopez, Xabier/0000-0002-2711-3588; Ugalde, Jesus/0000-0001-8980-9751},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN101,

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},

url = {<Go to ISI>://WOS:000250253500010},

doi = {10.1002/cphc.200700428},

issn = {1439-4235},

year  = {2007},

date = {2007-01-01},

journal = {Chemphyschem},

volume = {8},

number = {14},

pages = {2096-2099},

note = {Matxain, Jon M. Piris, Mario Formoso, Elena Mercero, Jose M. Lopez, Xabier Ugalde, Jesus M. 

Piris, Mario/E-7406-2010; Formoso, Elena/E-6834-2010; Lopez, Xabier/G-5690-2015; Mercero, Jose/E-6828-2010; Ugalde, Jesus/M-2771-2014; Matxain, Jon M./J-8184-2014 

Piris, Mario/0000-0003-0222-2953; Formoso, Elena/0000-0002-7106-3717; Lopez, Xabier/0000-0002-2711-3588; Mercero, Jose/0000-0003-4857-6685; Ugalde, Jesus/0000-0001-8980-9751; Matxain, Jon M./0000-0002-6342-0649 

1439-7641},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN142,

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},

url = {<Go to ISI>://WOS:000249454500017},

doi = {10.1021/ct700027n},

issn = {1549-9618},

year  = {2007},

date = {2007-01-01},

journal = {Journal of Chemical Theory and Computation},

volume = {3},

number = {5},

pages = {1830-1836},

note = {Rezabal, E. Marino, T. Mercero, J. M. Russo, N. Ugalde, J. M. 

Ugalde, Jesus/M-2771-2014; ASTIGARRAGA, ELIXABETE REZABAL/X-6011-2019; Nino, Russo/AAF-6401-2019; Mercero, Jose/E-6828-2010 

Ugalde, Jesus/0000-0001-8980-9751; ASTIGARRAGA, ELIXABETE REZABAL/0000-0003-0397-6140; Mercero, Jose/0000-0003-4857-6685; Marino, Tiziana/0000-0003-2386-9078; Nino, Russo/0000-0003-3826-3386 

1549-9626},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN143,

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},

url = {<Go to ISI>://WOS:000248345200030},

doi = {10.1021/ic7004776},

issn = {0020-1669},

year  = {2007},

date = {2007-01-01},

journal = {Inorganic Chemistry},

volume = {46},

number = {16},

pages = {6413-6419},

note = {Rezabal, E. Marino, T. Mercero, J. M. Russo, N. Ugalde, J. M. 

Ugalde, Jesus/M-2771-2014; Mercero, Jose/E-6828-2010; Nino, Russo/AAF-6401-2019; ASTIGARRAGA, ELIXABETE REZABAL/X-6011-2019 

Ugalde, Jesus/0000-0001-8980-9751; Mercero, Jose/0000-0003-4857-6685; ASTIGARRAGA, ELIXABETE REZABAL/0000-0003-0397-6140; Nino, Russo/0000-0003-3826-3386; Marino, Tiziana/0000-0003-2386-9078 

1520-510x},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN103,

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},

url = {<Go to ISI>://WOS:000249966200003},

doi = {10.1016/j.jinorgbio.2007.06.010},

issn = {0162-0134},

year  = {2007},

date = {2007-01-01},

journal = {Journal of Inorganic Biochemistry},

volume = {101},

number = {9},

pages = {1192-1200},

note = {Rezabal, Elixabete Mercero, Jose M. Lopez, Xabier Ugalde, Jesus M. 

7th Keele Meeting on Aluminium 

Feb 24-28, 2007 

Yucatan, MEXICO 

Lopez, Xabier/G-5690-2015; ASTIGARRAGA, ELIXABETE REZABAL/X-6011-2019; Mercero, Jose/E-6828-2010; Ugalde, Jesus/M-2771-2014 

Lopez, Xabier/0000-0002-2711-3588; ASTIGARRAGA, ELIXABETE REZABAL/0000-0003-0397-6140; Mercero, Jose/0000-0003-4857-6685; Ugalde, Jesus/0000-0001-8980-9751 

1873-3344},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN102,

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},

url = {<Go to ISI>://WOS:000250253500014},

doi = {10.1002/cphc.200700335},

issn = {1439-4235},

year  = {2007},

date = {2007-01-01},

journal = {Chemphyschem},

volume = {8},

number = {14},

pages = {2119-2124},

note = {Rezabal, Elixabete Mercero, Jose M. Lopez, Xabier Ugalde, Jesus M. 

Mercero, Jose/E-6828-2010; ASTIGARRAGA, ELIXABETE REZABAL/X-6011-2019; Ugalde, Jesus/M-2771-2014; Lopez, Xabier/G-5690-2015 

Mercero, Jose/0000-0003-4857-6685; ASTIGARRAGA, ELIXABETE REZABAL/0000-0003-0397-6140; Ugalde, Jesus/0000-0001-8980-9751; Lopez, Xabier/0000-0002-2711-3588 

1439-7641},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN111,

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},

url = {<Go to ISI>://WOS:000240012600018},

doi = {10.1088/0957-4484/17/16/018},

issn = {0957-4484},

year  = {2006},

date = {2006-01-01},

journal = {Nanotechnology},

volume = {17},

number = {16},

pages = {4100-4105},

note = {Matxain, Jon M. Eriksson, Leif A. Mercero, Jose M. Ugalde, Jesus M. Spano, Eleonora Hamad, Said Catlow, C. Richard A. 

Eriksson, Leif A/D-1226-2012; Matxain, Jon M./J-8184-2014; Hamad-Gomez, Said/I-7246-2013; Mercero, Jose/E-6828-2010; Ugalde, Jesus/M-2771-2014; hamad, said/Q-5512-2019; hamad, said/K-8650-2014 

Eriksson, Leif A/0000-0001-5654-3109; Matxain, Jon M./0000-0002-6342-0649; Hamad-Gomez, Said/0000-0001-8428-5987; Mercero, Jose/0000-0003-4857-6685; Ugalde, Jesus/0000-0001-8980-9751; hamad, said/0000-0003-4148-2344 

1361-6528},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN146,

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},

url = {<Go to ISI>://WOS:000238263900002},

doi = {10.1002/chem.200600106},

issn = {0947-6539},

year  = {2006},

date = {2006-01-01},

journal = {Chemistry-a European Journal},

volume = {12},

number = {17},

pages = {4495-4502},

note = {Mercero, JM Formoso, E Matxain, JM Eriksson, LA Ugalde, JM 

Ugalde, Jesus/M-2771-2014; Matxain, Jon M./J-8184-2014; Eriksson, Leif A/D-1226-2012; Formoso, Elena/E-6834-2010; Mercero, Jose/E-6828-2010 

Ugalde, Jesus/0000-0001-8980-9751; Matxain, Jon M./0000-0002-6342-0649; Eriksson, Leif A/0000-0001-5654-3109; Formoso, Elena/0000-0002-7106-3717; Mercero, Jose/0000-0003-4857-6685},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN381,

title = {Reaction mechanism of the acidic hydrolysis of highly twisted amides: Rate acceleration caused by the twist of the amide bond},

author = {J. I. Mujika and E. Formoso and J. M. Mercero and X. Lopez},

url = {<Go to ISI>://WOS:000239309500066},

doi = {10.1021/jp0604037},

issn = {1520-6106},

year  = {2006},

date = {2006-01-01},

journal = {Journal of Physical Chemistry B},

volume = {110},

number = {30},

pages = {15000-15011},

note = {Mujika, Jon I. Formoso, Elena Mercero, Jose M. Lopez, Xabier 

Mercero, Jose/E-6828-2010; Mujika, Jon/H-7132-2012; Lopez, Xabier/G-5690-2015; Formoso, Elena/E-6834-2010 

Mercero, Jose/0000-0003-4857-6685; Mujika, Jon/0000-0002-4584-7497; Lopez, Xabier/0000-0002-2711-3588; Formoso, Elena/0000-0002-7106-3717 

1520-5207},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN148,

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},

url = {<Go to ISI>://WOS:000236059800007},

doi = {10.1016/j.jinorgbio.2005.12.007},

issn = {0162-0134},

year  = {2006},

date = {2006-01-01},

journal = {Journal of Inorganic Biochemistry},

volume = {100},

number = {3},

pages = {374-384},

note = {Rezabal, E Mercero, JM Lopez, X Ugalde, JM 

Ugalde, Jesus/M-2771-2014; Lopez, Xabier/G-5690-2015; Mercero, Jose/E-6828-2010; ASTIGARRAGA, ELIXABETE REZABAL/X-6011-2019 

Ugalde, Jesus/0000-0001-8980-9751; Lopez, Xabier/0000-0002-2711-3588; Mercero, Jose/0000-0003-4857-6685; ASTIGARRAGA, ELIXABETE REZABAL/0000-0003-0397-6140 

1873-3344},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN383,

title = {On the affinity regulation of the metal-ion-dependent adhesion sites in integrins},

author = {E. San Sebastian and J. M. Mercero and R. H. Stote and A. Dejaegere and F. P. Cossio and X. Lopez},

url = {<Go to ISI>://WOS:000236299700037},

doi = {10.1021/ja054142a},

issn = {0002-7863},

year  = {2006},

date = {2006-01-01},

journal = {Journal of the American Chemical Society},

volume = {128},

number = {11},

pages = {3554-3563},

note = {San Sebastian, E Mercero, JM Stote, RH Dejaegere, A Cossio, FP Lopez, X 

Lopez, Xabier/G-5690-2015; Mercero, Jose/E-6828-2010; San Sebastian, Eider/S-2637-2018 

Lopez, Xabier/0000-0002-2711-3588; Mercero, Jose/0000-0003-4857-6685; San Sebastian, Eider/0000-0001-9263-9626; Cossio, Fernando P./0000-0002-4526-2122 

1520-5126},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN110,

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},

url = {<Go to ISI>://WOS:000240465400008},

doi = {10.1021/om050790r},

issn = {0276-7333},

year  = {2006},

date = {2006-01-01},

journal = {Organometallics},

volume = {25},

number = {19},

pages = {4483-4490},

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

Mercero, Jose/E-6828-2010; Ugalde, Jesus/M-2771-2014; Silanes, Iñaki/L-2174-2014 

Mercero, Jose/0000-0003-4857-6685; Ugalde, Jesus/0000-0001-8980-9751; Silanes, Iñaki/0000-0003-3518-0737 

1520-6041},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN145,

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},

url = {<Go to ISI>://WOS:000242941000011},

doi = {10.1209/epl/i2006-10335-x},

issn = {0295-5075},

year  = {2006},

date = {2006-01-01},

journal = {Europhysics Letters},

volume = {76},

number = {5},

pages = {808-814},

note = {Wang, Jian Mercero, J. M. Silanes, I. Ugalde, J. M. 

Silanes, Iñaki/L-2174-2014; Ugalde, Jesus/M-2771-2014; Mercero, Jose M./E-6828-2010 

Silanes, Iñaki/0000-0003-3518-0737; Ugalde, Jesus/0000-0001-8980-9751; Wang, Jian/0000-0002-4631-2363; Mercero, Jose M./0000-0003-4857-6685},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN150,

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},

url = {<Go to ISI>://WOS:000230831600044},

doi = {10.1021/ja051544+},

issn = {0002-7863},

year  = {2005},

date = {2005-01-01},

journal = {Journal of the American Chemical Society},

volume = {127},

number = {30},

pages = {10656-10666},

note = {Ilkhechi, AH Mercero, JM Silanes, I Bolte, M Scheibitz, M Lerner, HW Ugalde, JM Wagner, M 

Wagner, Matthias/I-5887-2013; Mercero, Jose/E-6828-2010; Ugalde, Jesus/M-2771-2014; Silanes, Iñaki/L-2174-2014 

Mercero, Jose/0000-0003-4857-6685; Ugalde, Jesus/0000-0001-8980-9751; Silanes, Iñaki/0000-0003-3518-0737 

1520-5126},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN155,

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},

url = {<Go to ISI>://WOS:000226258800005},

doi = {10.1016/j.ijms.2004.09.018},

issn = {1387-3806},

year  = {2005},

date = {2005-01-01},

journal = {International Journal of Mass Spectrometry},

volume = {240},

number = {1},

pages = {37-99},

note = {Mercero, JM Matxain, JM Lopez, X York, DM Largo, A Eriksson, LA Ugalde, JM 

Matxain, Jon M./J-8184-2014; Lopez, Xabier/G-5690-2015; Largo, Antonio/K-7746-2014; Eriksson, Leif A/D-1226-2012; Mercero, Jose/E-6828-2010; Ugalde, Jesus/M-2771-2014; Largo, Antonio/HGU-9456-2022 

Matxain, Jon M./0000-0002-6342-0649; Lopez, Xabier/0000-0002-2711-3588; Largo, Antonio/0000-0003-4959-4850; Eriksson, Leif A/0000-0001-5654-3109; Mercero, Jose/0000-0003-4857-6685; Ugalde, Jesus/0000-0001-8980-9751; Largo, Antonio/0000-0003-4959-4850; York, Darrin/0000-0002-9193-7055 

1873-2798},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN386,

title = {Water-promoted hydrolysis of a highly twisted amide: Rate acceleration caused by the twist of the amide bond},

author = {J. I. Mujika and J. M. Mercero and X. Lopez},

url = {<Go to ISI>://WOS:000227895500065},

doi = {10.1021/ja044873v},

issn = {0002-7863},

year  = {2005},

date = {2005-01-01},

journal = {Journal of the American Chemical Society},

volume = {127},

number = {12},

pages = {4445-4453},

note = {Mujika, JI Mercero, JM Lopez, X 

Mercero, Jose/E-6828-2010; Lopez, Xabier/G-5690-2015; Mujika, Jon/H-7132-2012 

Mercero, Jose/0000-0003-4857-6685; Lopez, Xabier/0000-0002-2711-3588; Mujika, Jon/0000-0002-4584-7497 

1520-5126},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN157,

title = {Clusters of II-VI materials: CdiXi},

author = {J. M. Matxain and J. M. Mercero and J. E. Fowler and J. M. Ugalde},

url = {<Go to ISI>://WOS:000225227300016},

doi = {10.1021/jp037195s},

issn = {1089-5639},

year  = {2004},

date = {2004-01-01},

journal = {Journal of Physical Chemistry A},

volume = {108},

number = {47},

pages = {10502-10508},

note = {Matxain, JM Mercero, JM Fowler, JE Ugalde, JM 

Ugalde, Jesus/M-2771-2014; Mercero, Jose/E-6828-2010; Matxain, Jon M./J-8184-2014 

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

1520-5215},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN156,

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},

url = {<Go to ISI>://WOS:000225979400023},

doi = {10.1080/00268970412331292768},

issn = {0026-8976},

year  = {2004},

date = {2004-01-01},

journal = {Molecular Physics},

volume = {102},

number = {23-24},

pages = {2635-2637},

note = {Matxain, JM Mercero, JM Irigoras, A Ugalde, JM 

Ugalde, Jesus/M-2771-2014; Mercero, Jose/E-6828-2010; Matxain, Jon M./J-8184-2014 

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

1362-3028},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN158,

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},

url = {<Go to ISI>://WOS:000221181700009},

doi = {10.1002/qua.20075},

issn = {0020-7608},

year  = {2004},

date = {2004-01-01},

journal = {International Journal of Quantum Chemistry},

volume = {98},

number = {4},

pages = {409-424},

note = {Mercero, JM Matxain, JM Rezabal, E Lopez, X Ugalde, JM 

Theoretical Biophysics Symposium 

Mar, 2003 

Donosita, SPAIN 

ASTIGARRAGA, ELIXABETE REZABAL/X-6011-2019; Matxain, Jon M./J-8184-2014; Mercero, Jose/E-6828-2010; Ugalde, Jesus/M-2771-2014; Lopez, Xabier/G-5690-2015 

ASTIGARRAGA, ELIXABETE REZABAL/0000-0003-0397-6140; Matxain, Jon M./0000-0002-6342-0649; Mercero, Jose/0000-0003-4857-6685; Ugalde, Jesus/0000-0001-8980-9751; Lopez, Xabier/0000-0002-2711-3588 

1097-461x},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN163,

title = {Mono- and multidecker sandwich-like complexes of the tetraazacyclobutadiene aromatic ring},

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

url = {<Go to ISI>://WOS:000224686700011},

doi = {10.1002/anie.200460498},

issn = {1433-7851},

year  = {2004},

date = {2004-01-01},

journal = {Angewandte Chemie-International Edition},

volume = {43},

number = {41},

pages = {5485-5488},

note = {Mercero, JM Matxain, JM Ugalde, JM 

Ugalde, Jesus/M-2771-2014; Mercero, Jose/E-6828-2010; Matxain, Jon M./J-8184-2014 

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

1521-3773},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN160,

title = {Sandwich-like complexes based on "all-metal" (Al-4(2-)) aromatic compounds},

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

url = {<Go to ISI>://WOS:000220286400006},

doi = {10.1021/ja039074b},

issn = {0002-7863},

year  = {2004},

date = {2004-01-01},

journal = {Journal of the American Chemical Society},

volume = {126},

number = {11},

pages = {3380-3381},

note = {Mercero, JM Ugalde, JM 

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

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

1520-5126},

keywords = {},

pubstate = {published},

tppubtype = {article}

}