Publications

Year

Group member

Tag

Idoia Camara; Andoni Ugartemendia; Ramon M. Bergua; Jose M. Mercero; Elisa Jimenez-Izal
Voltage-Dependent Hydrogen Evolution Reaction on PtGe surfaces
Submitted · 2026-09-29
MatCat-KT
Camara, Idoia; Jimenez-Izal, Elisa; Lois, Sara; Sarasola, Ane; Garcia-Lekue, Aran
Exploring tricoordinated graphitic oxygen as a reactivity modulator for efficient oxygen reduction catalysis
Submitted · 2026-09-29
MatCat-KT

Juan Felipe Huan Lew-Yee; Elixabete Rezabal; Xabier Lopez; Mario Piris; Jose M. Mercero

A Python-Based Module for Exploring Machine Learning-Inspired Optimization Algorithms Using Quantum Chemistry

Journal of Chemical Education 2026 , 103 (7) , 3929-3937

DOI

BibTeX

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

NOFT-KT MatCat-KT ISoM-KT IT2067 Bio-KT

Andrea Berti; Ramón M. Bergua; Jose M. Mercero; Deborah Perco; Paolo Lacovig; Silvano Lizzit; Elisa Jimenez-Izal; Alessandro Baraldi

Ultra-Low Atomic Diffusion Barrier on Two-Dimensional Materials: The Case of Pt on Epitaxial Graphene

ACS Nano 2025 , 19 (40) , 35921--35932

DOI

BibTeX

@article{berti-2025-pt-graphene,
  title = {Ultra-Low Atomic Diffusion Barrier on Two-Dimensional Materials: The Case of Pt on Epitaxial Graphene},
  author = {Andrea Berti and Ramón M. Bergua and Jose M. Mercero and Deborah Perco and Paolo Lacovig and Silvano Lizzit and Elisa Jimenez-Izal and Alessandro Baraldi},
  journal = {ACS Nano},
  year = {2025},
  volume = {19},
  number = {40},
  pages = {35921--35932},
  doi = {10.1021/acsnano.5c13305},
  url = {https://doi.org/10.1021/acsnano.5c13305},
}

EJ1584 MatCat-KT MatCat-NanoSurf MatCat

Rafael Grande‐Aztazi; Eduard Matito; Jesus M. Ugalde; Jose M. Mercero

The Aromaticity of Osmapentalenes Derivatives – An Analysis Based on Electron‐Delocalization Indices

ChemPhysChem 2025 , 26 (3)

DOI

BibTeX

@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},
}

EJ1584 QCD-KT MatCat-KT

Élodie Boutou; Juan Felipe Huan Lew-Yee; Jose M. Mercero; Mario Piris

Enhancing the computational efficiency of the DoNOF program through a new orbital sorting scheme

Advances in Quantum Chemistry 2025 , 91 , 169--189

DOI

BibTeX

@article{10-1016-bs-aiq-2025-03-001,
  title = {Enhancing the computational efficiency of the DoNOF program through a new orbital sorting scheme},
  author = {Élodie Boutou and Juan Felipe Huan Lew-Yee and Jose M. Mercero and Mario Piris},
  journal = {Advances in Quantum Chemistry},
  year = {2025},
  volume = {91},
  pages = {169--189},
  doi = {10.1016/bs.aiq.2025.03.001},
  url = {https://doi.org/10.1016/bs.aiq.2025.03.001},
}

NOFT MatCat-KT NOFT-KT

Sílvia Escayola; Elisa Jimenez-Izal; Eduard Matito; Jesus M. Ugalde; Rafael Grande-Aztatzi; Jose M. Mercero

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

Phys. Chem. Chem. Phys. 2024 , 26 (16) , 12619--12627

DOI

BibTeX

@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},
}

QCD-KT MatCat-KT

Xuban Gastearena; Jesus M. Ugalde; German E. Pieslinger; Eider San Sebastian; Elisa Jimenez-Izal

Unveiling the electronic origin of lanthanide based Metal Organic Framework with ideal spin filtering capacity

Commun Phys 2024 , 7 (1)

DOI

BibTeX

@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},
}

MatCat-ExMat MatCat-Exotic MatCat-KT

Ramon M. Bergua; Theodoros Pavloudis; Andoni Ugartemendia; Richard E. Palmer; Elisa Jimenez-Izal

PdTi alloys as an excellent catalyst for semi-hydrogenation reactions

Applied Surface Science 2024 , 672

DOI

BibTeX

@article{10-1016-j-apsusc-2024-160798,
  title = {PdTi alloys as an excellent catalyst for semi-hydrogenation reactions},
  author = {Ramon M. Bergua and Theodoros Pavloudis and Andoni Ugartemendia and Richard E. Palmer and Elisa Jimenez-Izal},
  journal = {Applied Surface Science},
  year = {2024},
  volume = {672},
  doi = {10.1016/j.apsusc.2024.160798},
  url = {https://doi.org/10.1016/j.apsusc.2024.160798},
}

MatCat-KT MatCat

Andoni Ugartemendia; José M. Mercero; Elisa Jimenez‐Izal; Abel de Cózar

Doping Efects on Ethane/Ethylene Dehydrogenation Catalyzed by Pt 2 X Nanoclusters

ChemPhysChem 2024 , 25 (12)

DOI

BibTeX

@article{10-1002-cphc-202400095,
  title = {Doping Efects on Ethane/Ethylene Dehydrogenation Catalyzed by Pt 2 X Nanoclusters},
  author = {Andoni Ugartemendia and José M. Mercero and Elisa Jimenez‐Izal and Abel de Cózar},
  journal = {ChemPhysChem},
  year = {2024},
  volume = {25},
  number = {12},
  doi = {10.1002/cphc.202400095},
  url = {https://doi.org/10.1002/cphc.202400095},
}

MatCat-KT MatCat

Andoni Ugartemendia; Jose M. Mercero; Abel de Cózar; Marko M. Melander; Jaakko Akola; Elisa Jimenez‐Izal

Deposited PtGe Clusters as Active and Durable Catalysts for CO Oxidation**

ChemCatChem 2024 , 16 (3)

DOI

BibTeX

@article{ugartemendia-2024-ptge-co-oxidation,
  title = {Deposited PtGe Clusters as Active and Durable Catalysts for CO Oxidation**},
  author = {Andoni Ugartemendia and Jose M. Mercero and Abel de Cózar and Marko M. Melander and Jaakko Akola and Elisa Jimenez‐Izal},
  journal = {ChemCatChem},
  year = {2024},
  volume = {16},
  number = {3},
  doi = {10.1002/cctc.202301137},
  url = {https://doi.org/10.1002/cctc.202301137},
}

MatCat-HetCatEl MatCat-KT MatCat-HetCatE MatCat EJ1584

Andoni Ugartemendia; Irene Casademont-Reig; Lili Zhao; Zuxian Zhang; Gernot Frenking; Jesus M. Ugalde; Aran Garcia-Lekue; Elisa Jimenez-Izal

Deciphering the chemical bonding of the trivalent oxygen atom in oxygen doped graphene

Chem. Sci. 2024 , 15 (16) , 6151--6159

DOI

BibTeX

@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},
}

MatCat-ExMat MatCat-Exotic MatCat EJ1584 MatCat-KT

Andoni Ugartemendia; Ramón M. Bergua; Jose M. Mercero; Elisa Jimenez-Izal

Boosting synergistic effects between PtGe nanoalloys and 2D materials for PEMFC applications

International Journal of Hydrogen Energy 2024 , 89 , 233--253

DOI

BibTeX

@article{ugartemendia-2024-ptge-pemfc,
  title = {Boosting synergistic effects between PtGe nanoalloys and 2D materials for PEMFC applications},
  author = {Andoni Ugartemendia and Ramón M. Bergua and Jose M. Mercero and Elisa Jimenez-Izal},
  journal = {International Journal of Hydrogen Energy},
  year = {2024},
  volume = {89},
  pages = {233--253},
  doi = {10.1016/j.ijhydene.2024.09.279},
  url = {https://doi.org/10.1016/j.ijhydene.2024.09.279},
}

MatCat-HetCatEl MatCat-KT MatCat-HetCatE MatCat EJ1584

Julen Aduriz-Arrizabalaga; Jose M. Mercero; David De Sancho; Xabier Lopez

Rules governing metal coordination in Aβ–Zn( ii ) complex models from quantum mechanical calculations

Phys. Chem. Chem. Phys. 2023 , 25 (40) , 27618--27627

DOI

BibTeX

@article{10-1039-d3cp02070c,
  title = {Rules governing metal coordination in Aβ–Zn( ii ) complex models from quantum mechanical calculations},
  author = {Julen Aduriz-Arrizabalaga and Jose M. Mercero and David De Sancho and Xabier Lopez},
  journal = {Phys. Chem. Chem. Phys.},
  year = {2023},
  volume = {25},
  number = {40},
  pages = {27618--27627},
  doi = {10.1039/d3cp02070c},
  url = {https://doi.org/10.1039/d3cp02070c},
}

MatCat-KT Bio-KT

Leire Villaescusa; Iker Hernández; Laura Azcune; Ainhoa Rudi; José M. Mercero; Aitor Landa; Mikel Oiarbide; Claudio Palomo

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

J. Org. Chem. 2023 , 88 (2) , 972--987

DOI

BibTeX

@article{10-1021-acs-joc-2c02403,
  title = {Rigidified Bis(sulfonyl)ethylenes as Effective Michael Acceptors for Asymmetric Catalysis: Application to the Enantioselective Synthesis of Quaternary Hydantoins},
  author = {Leire Villaescusa and Iker Hernández and Laura Azcune and Ainhoa Rudi and José M. Mercero and Aitor Landa and Mikel Oiarbide and Claudio Palomo},
  journal = {J. Org. Chem.},
  year = {2023},
  volume = {88},
  number = {2},
  pages = {972--987},
  doi = {10.1021/acs.joc.2c02403},
  url = {https://doi.org/10.1021/acs.joc.2c02403},
}

MatCat-KT

P. Poths; B. Zandkarimi; A. N. Alexandrova; E. Jimenez-Izal

Pt : Ge Ratio as a Lever of Activity and Selectivity Control of Supported PtGe Clusters in Thermal Dehydrogenation

Chemcatchem 2023

DOI

BibTeX

@article{10-1002-cctc-202201533,
  title = {Pt : Ge Ratio as a Lever of Activity and Selectivity Control of Supported PtGe Clusters in Thermal Dehydrogenation},
  author = {P. Poths and B. Zandkarimi and A. N. Alexandrova and E. Jimenez-Izal},
  journal = {Chemcatchem},
  year = {2023},
  doi = {10.1002/cctc.202201533},
  url = {https://doi.org/10.1002/cctc.202201533},
}

MatCat-KT MatCat-NanoSurf MatCat

Jose M. Mercero; Rafael Grande-Aztatzi; Jesus M. Ugalde; Mario Piris

Natural orbital functional theory studies of all-metal aromaticity: The Al3 anion

Adv. Quantum Chem. 2023 , 88 , 229-248

DOI

BibTeX

@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},
}

NOFT MatCat-KT NOFT-KT

X. Telleria-Allika; J. M. Mercero; J. M. Ugalde; X. Lopez; J. M. Matxain

Few electron systems confined in Gaussian potential wells and connection to Hooke atoms

International Journal of Quantum Chemistry 2023 , 123 (5)

DOI

BibTeX

@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},
}

MatCat-KT Bio-KT POL-KT

K. G. Madrigal-Carrillo; J. I. Rodriguez; M. L. Hernandez-Pichardo; E. Jimenez-Izal

Unraveling the effects of Fe and Mn promoters on the tungstated zirconia catalyst: A DFT study

Applied Surface Science 2022 , 599

DOI

BibTeX

@article{10-1016-j-apsusc-2022-154052,
  title = {Unraveling the effects of Fe and Mn promoters on the tungstated zirconia catalyst: A DFT study},
  author = {K. G. Madrigal-Carrillo and J. I. Rodriguez and M. L. Hernandez-Pichardo and E. Jimenez-Izal},
  journal = {Applied Surface Science},
  year = {2022},
  volume = {599},
  doi = {10.1016/j.apsusc.2022.154052},
  url = {https://doi.org/10.1016/j.apsusc.2022.154052},
}

EJ1584 MatCat-HetCatEl MatCat-KT MatCat-HetCatE MatCat

A. Ugartemendia; A. Garcia-Lekue; E. Jimenez-Izal

Tailoring magnetism in silicon-doped zigzag graphene edges

Scientific Reports 2022 , 12 (1)

DOI

BibTeX

@article{10-1038-s41598-022-16902-z,
  title = {Tailoring magnetism in silicon-doped zigzag graphene edges},
  author = {A. Ugartemendia and A. Garcia-Lekue and E. Jimenez-Izal},
  journal = {Scientific Reports},
  year = {2022},
  volume = {12},
  number = {1},
  doi = {10.1038/s41598-022-16902-z},
  url = {https://doi.org/10.1038/s41598-022-16902-z},
}

EJ1584 MatCat-KT

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

Metal-Polymer Heterojunction in Colloidal-Phase Plasmonic Catalysis

Journal of Physical Chemistry Letters 2022 , 13 (10) , 2264-2272

DOI

BibTeX

@article{10-1021-acs-jpclett-1c04242,
  title = {Metal-Polymer Heterojunction in Colloidal-Phase Plasmonic Catalysis},
  author = {A. Rogolino and N. Claes and J. Cizaurre and A. Marauri and A. Jumbo-Nogales and Z. Lawera and J. Kruse and M. Sanroman-Iglesias and I. Zarketa and U. Calvo and E. Jimenez-Izal and Y. P. Rakovich and S. Bals and J. M. Matxain and M. Grzelczak},
  journal = {Journal of Physical Chemistry Letters},
  year = {2022},
  volume = {13},
  number = {10},
  pages = {2264-2272},
  doi = {10.1021/acs.jpclett.1c04242},
  url = {https://doi.org/10.1021/acs.jpclett.1c04242},
}

EJ1584 MatCat-KT POL-KT

J. M. Mercero; E. Rezabal; J. M. Ugalde; T. Weiske; J. L. Li

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

Chemphyschem 2022 , 23 (5)

DOI

BibTeX

@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},
}

EJ1584 ISoM-KT MatCat-KT

A. Ugartemendia; J. M. Mercero; A. Cozar; E. Jimenez-Izal

Does the composition in PtGe clusters play any role in fighting CO poisoning?

Journal of Chemical Physics 2022 , 156 (17)

DOI

BibTeX

@article{10-1063-5-0089179,
  title = {Does the composition in PtGe clusters play any role in fighting CO poisoning?},
  author = {A. Ugartemendia and J. M. Mercero and A. Cozar and E. Jimenez-Izal},
  journal = {Journal of Chemical Physics},
  year = {2022},
  volume = {156},
  number = {17},
  doi = {10.1063/5.0089179},
  url = {https://doi.org/10.1063/5.0089179},
}

EJ1584 MatCat-KT MatCat

X. Telleria-Allika; J. M. Mercero; X. Lopez; J. M. Matxain

Building machine learning assisted phase diagrams: Three chemically relevant examples

Aip Advances 2022 , 12 (7)

DOI

BibTeX

@article{10-1063-5-0088784,
  title = {Building machine learning assisted phase diagrams: Three chemically relevant examples},
  author = {X. Telleria-Allika and J. M. Mercero and X. Lopez and J. M. Matxain},
  journal = {Aip Advances},
  year = {2022},
  volume = {12},
  number = {7},
  doi = {10.1063/5.0088784},
  url = {https://doi.org/10.1063/5.0088784},
}

EJ1584 MatCat-KT Bio-KT POL-KT

E. Jimenez-Izal; I. O. Luzuriaga; E. Ramos-Cordoba; J. M. Matxain

Role of Dispersion Interactions in Endohedral TM@(ZnS)(12) Structures

Acs Omega 2021 , 6 (25) , 16612-16622

DOI

BibTeX

@article{10-1021-acsomega-1c02016,
  title = {Role of Dispersion Interactions in Endohedral TM@(ZnS)(12) Structures},
  author = {E. Jimenez-Izal and I. O. Luzuriaga and E. Ramos-Cordoba and J. M. Matxain},
  journal = {Acs Omega},
  year = {2021},
  volume = {6},
  number = {25},
  pages = {16612-16622},
  doi = {10.1021/acsomega.1c02016},
  url = {https://doi.org/10.1021/acsomega.1c02016},
}

MatCat-KT POL-KT

J. M. Mercero; J. M. Ugalde

Electronic Structure and Electron Delocalization in Bare and Dressed Boron Pentamer Clusters

Journal of Physical Chemistry A 2021 , 125 (24) , 5246-5255

DOI

BibTeX

@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},
}

MatCat-KT

A. Ugartemendia; K. Peeters; P. Ferrari; A. Cozar; J. M. Mercero; E. Janssens; E. Jimenez-Izal

Doping Platinum with Germanium: An Effective Way to Mitigate the CO Poisoning

Chemphyschem 2021 , 22 (15) , 1603-1610

DOI

BibTeX

@article{10-1002-cphc-202100407,
  title = {Doping Platinum with Germanium: An Effective Way to Mitigate the CO Poisoning},
  author = {A. Ugartemendia and K. Peeters and P. Ferrari and A. Cozar and J. M. Mercero and E. Janssens and E. Jimenez-Izal},
  journal = {Chemphyschem},
  year = {2021},
  volume = {22},
  number = {15},
  pages = {1603-1610},
  doi = {10.1002/cphc.202100407},
  url = {https://doi.org/10.1002/cphc.202100407},
}

MatCat-KT MatCat

J. M. Mercero; J. M. Ugalde; M. Piris

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

Theoretical Chemistry Accounts 2021 , 140 (6)

DOI

BibTeX

@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},
}

NOFT MatCat-KT NOFT-KT

J. Vera-Iturriaga; K. G. Madrigal-Carrillo; M. L. Hernandez-Pichardo; J. I. Rodriguez; E. Jimenez-Izal; J. A. M. De la Fuente

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

New Journal of Chemistry 2021 , 45 (23) , 10510-10523

DOI

BibTeX

@article{10-1039-d1nj01725j,
  title = {A size-selective method for increasing the performance of Pt supported on tungstated zirconia catalysts for alkane isomerization: a combined experimental and theoretical DFT study},
  author = {J. Vera-Iturriaga and K. G. Madrigal-Carrillo and M. L. Hernandez-Pichardo and J. I. Rodriguez and E. Jimenez-Izal and J. A. M. De la Fuente},
  journal = {New Journal of Chemistry},
  year = {2021},
  volume = {45},
  number = {23},
  pages = {10510-10523},
  doi = {10.1039/d1nj01725j},
  url = {https://doi.org/10.1039/d1nj01725j},
}

MatCat-KT MatCat

Z. S. Zhang; Z. H. Cui; E. Jimenez-Izal; P. Sautet; A. N. Alexandrova

Hydrogen Evolution on Restructured B-Rich WB: Metastable Surface States and Isolated Active Sites

Acs Catalysis 2020 , 10 (23) , 13867-13877

DOI

BibTeX

@article{10-1021-acscatal-0c03410,
  title = {Hydrogen Evolution on Restructured B-Rich WB: Metastable Surface States and Isolated Active Sites},
  author = {Z. S. Zhang and Z. H. Cui and E. Jimenez-Izal and P. Sautet and A. N. Alexandrova},
  journal = {Acs Catalysis},
  year = {2020},
  volume = {10},
  number = {23},
  pages = {13867-13877},
  doi = {10.1021/acscatal.0c03410},
  url = {https://doi.org/10.1021/acscatal.0c03410},
}

MatCat-KT MatCat

E. Jimenez-Izal; J. Y. Liu; A. N. Alexandrova

Germanium as key dopant to boost the catalytic performance of small platinum clusters for alkane dehydrogenation

Journal of Catalysis 2019 , 374 , 93-100

DOI

BibTeX

@article{10-1016-j-jcat-2019-04-034,
  title = {Germanium as key dopant to boost the catalytic performance of small platinum clusters for alkane dehydrogenation},
  author = {E. Jimenez-Izal and J. Y. Liu and A. N. Alexandrova},
  journal = {Journal of Catalysis},
  year = {2019},
  volume = {374},
  pages = {93-100},
  doi = {10.1016/j.jcat.2019.04.034},
  url = {https://doi.org/10.1016/j.jcat.2019.04.034},
}

MatCat-KT MatCat

Z. S. Zhang; E. Jimenez-Izal; I. Hermans; A. N. Alexandrova

Dynamic Phase Diagram of Catalytic Surface of Hexagonal Boron Nitride under Conditions of Oxidative Dehydrogenation of Propane

Journal of Physical Chemistry Letters 2019 , 10 (1) , 20-25

DOI

BibTeX

@article{10-1021-acs-jpclett-8b03373,
  title = {Dynamic Phase Diagram of Catalytic Surface of Hexagonal Boron Nitride under Conditions of Oxidative Dehydrogenation of Propane},
  author = {Z. S. Zhang and E. Jimenez-Izal and I. Hermans and A. N. Alexandrova},
  journal = {Journal of Physical Chemistry Letters},
  year = {2019},
  volume = {10},
  number = {1},
  pages = {20-25},
  doi = {10.1021/acs.jpclett.8b03373},
  url = {https://doi.org/10.1021/acs.jpclett.8b03373},
}

MatCat-KT MatCat

E. Jimenez-Izal; B. C. Gates; A. N. Alexandrova

Designing clusters for heterogeneous catalysis

Physics Today 2019 , 72 (7) , 38-43

DOI

BibTeX

@article{10-1063-pt-3-4248,
  title = {Designing clusters for heterogeneous catalysis},
  author = {E. Jimenez-Izal and B. C. Gates and A. N. Alexandrova},
  journal = {Physics Today},
  year = {2019},
  volume = {72},
  number = {7},
  pages = {38-43},
  doi = {10.1063/pt.3.4248},
  url = {https://doi.org/10.1063/pt.3.4248},
}

MatCat-KT MatCat

J. Izquierdo; N. Demurget; A. Landa; T. Brinck; J. M. Mercero; P. Diner; M. Oiarbide; C. Palomo

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

Chemistry-a European Journal 2019 , 25 (53) , 12431-12438

DOI

BibTeX

@article{10-1002-chem-201902817,
  title = {Asymmetric Synthesis of Adjacent Tri- and Tetrasubstituted Carbon Stereocenters: Organocatalytic Aldol Reaction of an Hydantoin Surrogate with Azaarene 2-Carbaldehydes},
  author = {J. Izquierdo and N. Demurget and A. Landa and T. Brinck and J. M. Mercero and P. Diner and M. Oiarbide and C. Palomo},
  journal = {Chemistry-a European Journal},
  year = {2019},
  volume = {25},
  number = {53},
  pages = {12431-12438},
  doi = {10.1002/chem.201902817},
  url = {https://doi.org/10.1002/chem.201902817},
}

MatCat-KT

R. Grande-Aztatzi; J. M. Mercero; J. M. Ugalde

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)

Physical Chemistry Chemical Physics 2018 , 20 (17) , 12323-12323

DOI

BibTeX

@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},
}

MatCat-KT

E. Jimenez-Izal; H. C. Zhai; J. Y. Liu; A. N. Alexandrova

Nanoalloying MgO-Deposited Pt Clusters with Si To Control the Selectivity of Alkane Dehydrogenation

Acs Catalysis 2018 , 8 (9) , 8346-8356

DOI

BibTeX

@article{10-1021-acscatal-8b02443,
  title = {Nanoalloying MgO-Deposited Pt Clusters with Si To Control the Selectivity of Alkane Dehydrogenation},
  author = {E. Jimenez-Izal and H. C. Zhai and J. Y. Liu and A. N. Alexandrova},
  journal = {Acs Catalysis},
  year = {2018},
  volume = {8},
  number = {9},
  pages = {8346-8356},
  doi = {10.1021/acscatal.8b02443},
  url = {https://doi.org/10.1021/acscatal.8b02443},
}

MatCat-KT MatCat

I. A. Popov; E. Jimenez-Izal; A. N. Alexandrova; A. I. Boldyrev

Multicenter Bonding Effects in Oxygen Vacancy in the Bulk and on the Surface of MgO

Journal of Physical Chemistry C 2018 , 122 (22) , 11933-11937

DOI

BibTeX

@article{10-1021-acs-jpcc-8b03118,
  title = {Multicenter Bonding Effects in Oxygen Vacancy in the Bulk and on the Surface of MgO},
  author = {I. A. Popov and E. Jimenez-Izal and A. N. Alexandrova and A. I. Boldyrev},
  journal = {Journal of Physical Chemistry C},
  year = {2018},
  volume = {122},
  number = {22},
  pages = {11933-11937},
  doi = {10.1021/acs.jpcc.8b03118},
  url = {https://doi.org/10.1021/acs.jpcc.8b03118},
}

MatCat-KT MatCat

O. Dyck; S. Kim; E. Jimenez-Izal; A. N. Alexandrova; S. V. Kalinin; S. Jesse

Building Structures Atom by Atom via Electron Beam Manipulation

Small 2018 , 14 (38)

DOI

BibTeX

@article{10-1002-smll-201801771,
  title = {Building Structures Atom by Atom via Electron Beam Manipulation},
  author = {O. Dyck and S. Kim and E. Jimenez-Izal and A. N. Alexandrova and S. V. Kalinin and S. Jesse},
  journal = {Small},
  year = {2018},
  volume = {14},
  number = {38},
  doi = {10.1002/smll.201801771},
  url = {https://doi.org/10.1002/smll.201801771},
}

MatCat-KT MatCat

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

Acid-Base Control of Valency within Carboranedithiol Self-Assembled Monolayers: Molecules Do the Can-Can

Acs Nano 2018 , 12 (3) , 2211-2221

DOI

BibTeX

@article{10-1021-acsnano-7b09011,
  title = {Acid-Base Control of Valency within Carboranedithiol Self-Assembled Monolayers: Molecules Do the Can-Can},
  author = {J. C. Thomas and D. P. Goronzy and A. C. Serino and H. S. Auluck and O. R. Irving and E. Jimenez-Izal and J. M. Deirmenjian and J. Machacek and P. Sautet and A. N. Alexandrova and T. Base and P. S. Weiss},
  journal = {Acs Nano},
  year = {2018},
  volume = {12},
  number = {3},
  pages = {2211-2221},
  doi = {10.1021/acsnano.7b09011},
  url = {https://doi.org/10.1021/acsnano.7b09011},
}

MatCat-KT MatCat

Rafael Grande-Aztatzi; Jose M. Mercero; Eduard Matito; Gernot Frenking; Jesus M. Ugalde

The aromaticity of dicupra[10] annulenes

PHYSICAL CHEMISTRY CHEMICAL PHYSICS 2017 , 19 (14) , 9669-9675

DOI

BibTeX

@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},
}

QCD-KT MatCat-KT

Z. H. Cui; E. Jimenez-Izal; A. N. Alexandrova

Prediction of Two-Dimensional Phase of Boron with Anisotropic Electric Conductivity

Journal of Physical Chemistry Letters 2017 , 8 (6) , 1224-1228

DOI

BibTeX

@article{10-1021-acs-jpclett-7b00275,
  title = {Prediction of Two-Dimensional Phase of Boron with Anisotropic Electric Conductivity},
  author = {Z. H. Cui and E. Jimenez-Izal and A. N. Alexandrova},
  journal = {Journal of Physical Chemistry Letters},
  year = {2017},
  volume = {8},
  number = {6},
  pages = {1224-1228},
  doi = {10.1021/acs.jpclett.7b00275},
  url = {https://doi.org/10.1021/acs.jpclett.7b00275},
}

MatCat-KT MatCat

Mai-Anh Ha; Eric Baxter; Jonny Dadras; Elisa Jimenez-Izal; Scott Anderson; Anastassia Alexandrova

Borated Pt subnanoclusters on metal oxides: Coke prevention via minimizing dehydrogenation of alkenes and C-sticking

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 2017 , 253

BibTeX

@article{wos-000430568502716,
  title = {Borated Pt subnanoclusters on metal oxides: Coke prevention via minimizing dehydrogenation of alkenes and C-sticking},
  author = {Mai-Anh Ha and Eric Baxter and Jonny Dadras and Elisa Jimenez-Izal and Scott Anderson and Anastassia Alexandrova},
  journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
  year = {2017},
  volume = {253},
}

MatCat-KT

Anastassia Alexandrova; Mai-Anh Ha; Elisa Jimenez-Izal

Alloying supported Pt clusters with boron: Coke antagonist

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 2017 , 253

BibTeX

@article{wos-000430568507286,
  title = {Alloying supported Pt clusters with boron: Coke antagonist},
  author = {Anastassia Alexandrova and Mai-Anh Ha and Elisa Jimenez-Izal},
  journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
  year = {2017},
  volume = {253},
}

MatCat-KT

R. Grande-Aztatzi; J. M. Mercero; J. M. Ugalde

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

Physical Chemistry Chemical Physics 2016 , 18 (17) , 11879-11884

DOI

BibTeX

@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},
}

MatCat-KT

J. M. Mercero; M. Rodriguez-Mayorga; E. Matito; X. Lopez; J. M. Ugalde

The electron-pair density distribution of the 1,3Πu excited states of H2

CANADIAN JOURNAL OF CHEMISTRY 2016 , 94(12 (12, SI) , SI), 998-1001

DOI

BibTeX

@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},
}

QCD-KT MatCat-KT Bio-KT

R. Grande-Aztatzi; E. Formoso; J. M. Mercero; J. M. Matxain; S. J. Grabowski; J. M. Ugalde

Structural and optical properties of the naked and passivated Al5Au5 bimetallic nanoclusters

Journal of Chemical Physics 2016 , 144 (11)

DOI

BibTeX

@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},
}

MatCat-KT POL-KT

E. Jimenez-Izal; M. Saeys; A. N. Alexandrova

Metallic and Magnetic 2D Materials Containing Planar Tetracoordinated C and N

Journal of Physical Chemistry C 2016 , 120 (38) , 21685-21690

DOI

BibTeX

@article{10-1021-acs-jpcc-6b07612,
  title = {Metallic and Magnetic 2D Materials Containing Planar Tetracoordinated C and N},
  author = {E. Jimenez-Izal and M. Saeys and A. N. Alexandrova},
  journal = {Journal of Physical Chemistry C},
  year = {2016},
  volume = {120},
  number = {38},
  pages = {21685-21690},
  doi = {10.1021/acs.jpcc.6b07612},
  url = {https://doi.org/10.1021/acs.jpcc.6b07612},
}

MatCat-KT MatCat

Elisa Jimenez-Izal; Mai-Anh Ha; Huanchen Zhai; Anastassia Alexandrova

Sub-nano, surface-deposited Pt cluster catalysts: Realistic modeling and tuning through the electronic structure insights

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 2016 , 251

BibTeX

@article{wos-000431903806040,
  title = {Sub-nano, surface-deposited Pt cluster catalysts: Realistic modeling and tuning through the electronic structure insights},
  author = {Elisa Jimenez-Izal and Mai-Anh Ha and Huanchen Zhai and Anastassia Alexandrova},
  journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
  year = {2016},
  volume = {251},
}

MatCat-KT

Elisa Jimenez-Izal; Mai-Anh Ha; Jonny Dadras; Anastassia Alexandrova

Improvement of platinum nanocatalysts via boron doping

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 2016 , 251

BibTeX

@article{wos-000431903801833,
  title = {Improvement of platinum nanocatalysts via boron doping},
  author = {Elisa Jimenez-Izal and Mai-Anh Ha and Jonny Dadras and Anastassia Alexandrova},
  journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
  year = {2016},
  volume = {251},
}

MatCat-KT

Elisa Jimenez-Izal; Mai-Anh Ha; Anastassia Alexandrova

Battling deactivation of sub-nano surface-deposited Pt cluster catalysts

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 2016 , 251

BibTeX

@article{wos-000431903801684,
  title = {Battling deactivation of sub-nano surface-deposited Pt cluster catalysts},
  author = {Elisa Jimenez-Izal and Mai-Anh Ha and Anastassia Alexandrova},
  journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
  year = {2016},
  volume = {251},
}

MatCat-KT

Elisa Jimenez-Izal; Anastassia N. Alexandrova

σ-Aromaticity in polyhydride complexes of Ru, Ir, Os, and Pt

PHYSICAL CHEMISTRY CHEMICAL PHYSICS 2016 , 18 (17) , 11644-11652

DOI

BibTeX

@article{10-1039-c5cp04330a,
  title = {σ-Aromaticity in polyhydride complexes of Ru, Ir, Os, and Pt},
  author = {Elisa Jimenez-Izal and Anastassia N. Alexandrova},
  journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
  year = {2016},
  volume = {18},
  number = {17},
  pages = {11644-11652},
  doi = {10.1039/c5cp04330a},
  url = {https://doi.org/10.1039/c5cp04330a},
}

MatCat-KT

Jose M. Mercero; Eduard Matito; Fernando Ruiperez; Ivan Infante; Xabier Lopez; Jesus M. Ugalde

The Electronic Structure of the Al3- Anion: Is it Aromatic?

CHEMISTRY-A EUROPEAN JOURNAL 2015 , 21 (27) , 9610-9614

DOI

BibTeX

@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},
}

QCD-KT MatCat-KT Bio-KT POL-KT

J. M. Mercero; A. I. Boldyrev; G. Merino; J. M. Ugalde

Recent developments and future prospects of all-metal aromatic compounds

Chemical Society Reviews 2015 , 44 (18) , 6519-6534

DOI

BibTeX

@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},
}

MatCat-KT

R. Grande-Aztatzi; J. L. Cabellos; R. Islas; I. Infante; J. M. Mercero; A. Restrepo; G. Merino

Planar pentacoordinate carbons in CBe54- derivatives

Physical Chemistry Chemical Physics 2015 , 17 (6) , 4620-4624

DOI

BibTeX

@article{10-1039-c4cp05659k,
  title = {Planar pentacoordinate carbons in CBe54- derivatives},
  author = {R. Grande-Aztatzi and J. L. Cabellos and R. Islas and I. Infante and J. M. Mercero and A. Restrepo and G. Merino},
  journal = {Physical Chemistry Chemical Physics},
  year = {2015},
  volume = {17},
  number = {6},
  pages = {4620-4624},
  doi = {10.1039/c4cp05659k},
  url = {https://doi.org/10.1039/c4cp05659k},
}

MatCat-KT

Jonny Dadras; Elisa Jimenez-Izal; Anastassia N. Alexandrova

Alloying Pt Sub-nano-clusters with Boron: Sintering Preventative and Coke Antagonist?

ACS CATALYSIS 2015 , 5 (10) , 5719-5727

DOI

BibTeX

@article{10-1021-acs-catal-5b01513,
  title = {Alloying Pt Sub-nano-clusters with Boron: Sintering Preventative and Coke Antagonist?},
  author = {Jonny Dadras and Elisa Jimenez-Izal and Anastassia N. Alexandrova},
  journal = {ACS CATALYSIS},
  year = {2015},
  volume = {5},
  number = {10},
  pages = {5719-5727},
  doi = {10.1021/acscatal.5b01513},
  url = {https://doi.org/10.1021/acscatal.5b01513},
}

MatCat-KT

E. Jimenez-Izal; D. Moreno; J. M. Mercero; J. M. Matxain; M. Audiffred; G. Merino; J. M. Ugalde

Doped Aluminum Cluster Anions: Size Matters

Journal of Physical Chemistry A 2014 , 118 (24) , 4309-4314

DOI

BibTeX

@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},
}

MatCat-KT POL-KT

E. Jimenez-Izal; J. M. Azpiroz; R. Gupta; J. M. Matxain; J. M. Ugalde

CdS nanoclusters doped with divalent atoms

Journal of Molecular Modeling 2014 , 20 (6)

DOI

BibTeX

@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},
}

MatCat-KT POL-KT

J. I. Mujika; E. Rezabal; J. M. Mercero; F. Ruiperez; D. Costa; J. M. Ugalde; X. Lopez

Aluminium in Biological Environments: A Computational Approach

Computational and Structural Biotechnology Journal 2014 , 9 (15)

DOI

BibTeX

@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},
}

ISoM-KT MatCat-KT Bio-KT POL-KT

E. Jimenez-Izal; J. M. Matxain; M. Piris; J. M. Ugalde

Second-Row Transition- Metal Doping of (ZniSi)

Computation 2013 , 1 (3) , 31-45

DOI

BibTeX

@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},
}

MatCat-NanoSurf MatCat-KT POL-KT NOFT-KT

S. M. Huber; J. D. Scanlon; E. Jimenez-Izal; J. M. Ugalde; I. Infante

On the directionality of halogen bonding

Physical Chemistry Chemical Physics 2013 , 15 (25) , 10350-10357

DOI

BibTeX

@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},
}

MatCat-KT

W. Nuansing; A. Rebollo; J. M. Mercero; J. Zuniga; A. M. Bittner

Vibrational spectroscopy of self-assembling aromatic peptide derivates

Journal of Raman Spectroscopy 2012 , 43 (10) , 1397-1406

DOI

BibTeX

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

MatCat-KT

S. M. Huber; E. Jimenez-Izal; J. M. Ugalde; I. Infante

Unexpected trends in halogen-bond based noncovalent adducts

Chemical Communications 2012 , 48 (62) , 7708-7710

DOI

BibTeX

@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},
}

MatCat-KT

J. M. Matxain; M. Piris; J. M. Mercero; X. Lopez; J. M. Ugalde

sp(3) Hybrid orbitals and ionization energies of methane from PNOF5

Chemical Physics Letters 2012 , 531 , 272-274

DOI

BibTeX

@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},
}

NOFT MatCat-KT Bio-KT POL-KT NOFT-KT

E. Jimenez-Izal; J. M. Matxain; M. Piris; J. M. Ugalde

Self-assembling endohedrally doped CdS nanoclusters: new porous solid phases of CdS

Physical Chemistry Chemical Physics 2012 , 14 (27) , 9676-9682

DOI

BibTeX

@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},
}

MatCat-NanoSurf MatCat-KT POL-KT NOFT-KT

A. C. Castro; M. Audiffred; J. M. Mercero; J. M. Ugalde; M. A. Mendez-Rojas; G. Merino

Planar tetracoordinate carbon in CE42- (E = Al-Tl) clusters

Chemical Physics Letters 2012 , 519-20 , 29-33

DOI

BibTeX

@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},
}

MatCat-KT

E. Jimenez-Izal; F. Chiatti; M. Corno; A. Rimola; P. Ugliengo

Glycine Adsorption at Nonstoichiometric (010) Hydroxyapatite Surfaces: A B3LYP Study

Journal of Physical Chemistry C 2012 , 116 (27) , 14561-14567

DOI

BibTeX

@article{10-1021-jp304473p,
  title = {Glycine Adsorption at Nonstoichiometric (010) Hydroxyapatite Surfaces: A B3LYP Study},
  author = {E. Jimenez-Izal and F. Chiatti and M. Corno and A. Rimola and P. Ugliengo},
  journal = {Journal of Physical Chemistry C},
  year = {2012},
  volume = {116},
  number = {27},
  pages = {14561-14567},
  doi = {10.1021/jp304473p},
  url = {https://doi.org/10.1021/jp304473p},
}

MatCat-KT

A. C. Castro; G. Martinez-Guajardo; T. Johnson; J. M. Ugalde; Y. B. Wu; J. M. Mercero; T. Heine; K. J. Donald; G. Merino

CBe5E- (E = Al, Ga, In, Tl): planar pentacoordinate carbon in heptaatomic clusters

Physical Chemistry Chemical Physics 2012 , 14 (43) , 14764-14768

DOI

BibTeX

@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},
}

MatCat-KT

E. Jimenez-Izal; J. M. Matxain; M. Piris; J. M. Ugalde

Thermal Stability of Endohedral First-Row Transition-Metal TM@ZniSi Structures

Journal of Physical Chemistry C 2011 , 115 (16) , 7829-7835

DOI

BibTeX

@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},
}

MatCat-NanoSurf MatCat-KT POL-KT NOFT-KT

E. Jimenez-Izal; J. M. Matxain; M. Piris; J. M. Ugalde

Structure and Stability of the Endohedrally Doped (X@CdiSi)(i=4,9,12,15,16)(q=0,+/- 1)

Journal of Physical Chemistry C 2010 , 114 (6) , 2476-2483

DOI

BibTeX

@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},
}

MatCat-NanoSurf MatCat-KT POL-KT NOFT-KT

J. M. Mercero; M. Piris; J. M. Matxain; X. Lopez; J. M. Ugalde

Sandwich Complexes of the Metalloaromatic eta(3)-Al3R3 Ligand

Journal of the American Chemical Society 2009 , 131 (20) , 6949-+

DOI

BibTeX

@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},
}

MatCat-NanoSurf MatCat-KT Bio-KT POL-KT NOFT-KT

J. M. Matxain; E. Formoso; J. M. Mercero; M. Piris; X. Lopez; J. M. Ugalde

Magnetic Endohedral Transition-Metal-Doped Semiconduncting-Nanoclusters

Chemistry-a European Journal 2008 , 14 (28) , 8547-8554

DOI

BibTeX

@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},
}

MatCat-KT Bio-KT POL-KT NOFT-KT

E. Rezabal; J. M. Mercero; X. Lopez; J. M. Ugalde

Protein side chains facilitate Mg/Al exchange in model protein binding sites

Chemphyschem 2007 , 8 (14) , 2119-2124

DOI

BibTeX

@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},
}

ISoM-KT MatCat-KT Bio-KT

J. M. Matxain; L. A. Eriksson; J. M. Mercero; X. Lopez; M. Piris; J. M. Ugalde; J. Poater; E. Matito; M. Sola

New solids based on B12N12 fullerenes

JOURNAL OF PHYSICAL CHEMISTRY C 2007 , 111 (36) , 13354-13360

DOI

BibTeX

@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},
}

QCD-KT MatCat-KT Bio-KT POL-KT NOFT-KT

J. M. Matxain; M. Piris; E. Formoso; J. M. Mercero; X. Lopez; J. M. Ugalde

Endohedral stannaspherenes Mn@Sn-12 and its dimer: Ferromagnetic or antiferromagnetic?

Chemphyschem 2007 , 8 (14) , 2096-2099

DOI

BibTeX

@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},
}

MatCat-KT Bio-KT POL-KT NOFT-KT

E. Rezabal; T. Marino; J. M. Mercero; N. Russo; J. M. Ugalde

Complexation of Al-III by aromatic amino acids in the gas phase

Inorganic Chemistry 2007 , 46 (16) , 6413-6419

DOI

BibTeX

@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},
}

ISoM-KT MatCat-KT

E. Rezabal; T. Marino; J. M. Mercero; N. Russo; J. M. Ugalde

Assessment of approximate density functional methods for the study of the interactions of Al(III) with aromatic amino acids

Journal of Chemical Theory and Computation 2007 , 3 (5) , 1830-1836

DOI

BibTeX

@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},
}

ISoM-KT MatCat-KT

E. Rezabal; J. M. Mercero; X. Lopez; J. M. Ugalde

A theoretical study of the principles regulating the specificity for Al(III) against Mg(II) in protein cavities

Journal of Inorganic Biochemistry 2007 , 101 (9) , 1192-1200

DOI

BibTeX

@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},
}

ISoM-KT MatCat-KT Bio-KT

J. M. Mercero; E. Formoso; J. M. Matxain; L. A. Eriksson; J. M. Ugalde

Sandwich complexes based on the "All-Metal" Al-4(2-) aromatic ring

Chemistry-a European Journal 2006 , 12 (17) , 4495-4502

DOI

BibTeX

@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},
}

MatCat-KT POL-KT

J. I. Mujika; E. Formoso; J. M. Mercero; X. Lopez

Reaction mechanism of the acidic hydrolysis of highly twisted amides: Rate acceleration caused by the twist of the amide bond

Journal of Physical Chemistry B 2006 , 110 (30) , 15000-15011

DOI

BibTeX

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

MatCat-KT Bio-KT

E. San Sebastian; J. M. Mercero; R. H. Stote; A. Dejaegere; F. P. Cossio; X. Lopez

On the affinity regulation of the metal-ion-dependent adhesion sites in integrins

Journal of the American Chemical Society 2006 , 128 (11) , 3554-3563

DOI

BibTeX

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

MatCat-KT Bio-KT

J. M. Matxain; L. A. Eriksson; J. M. Mercero; J. M. Ugalde; E. Spano; S. Hamad; C. R. A. Catlow

Electronic excitation energies of ZniSi nanoparticles

Nanotechnology 2006 , 17 (16) , 4100-4105

DOI

BibTeX

@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},
}

MatCat-KT POL-KT

J. Wang; J. M. Mercero; I. Silanes; J. M. Ugalde

Counterintuitive effects of the electron correlation in the first-excited (1)Sigma(+)(g) state of the hydrogen molecule

Europhysics Letters 2006 , 76 (5) , 808-814

DOI

BibTeX

@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},
}

MatCat-KT

I. Silanes; J. M. Mercero; J. M. Ugalde

Comparison of Ti, Zr, and Hf as cations for metallocene-catalyzed olefin polymerization

Organometallics 2006 , 25 (19) , 4483-4490

DOI

BibTeX

@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},
}

MatCat-KT

E. Rezabal; J. M. Mercero; X. Lopez; J. M. Ugalde

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

Journal of Inorganic Biochemistry 2006 , 100 (3) , 374-384

DOI

BibTeX

@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},
}

ISoM-KT MatCat-KT Bio-KT

J. I. Mujika; J. M. Mercero; X. Lopez

Water-promoted hydrolysis of a highly twisted amide: Rate acceleration caused by the twist of the amide bond

Journal of the American Chemical Society 2005 , 127 (12) , 4445-4453

DOI

BibTeX

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

MatCat-KT Bio-KT

J. M. Mercero; J. M. Matxain; X. Lopez; D. M. York; A. Largo; L. A. Eriksson; J. M. Ugalde

Theoretical methods that help understanding the structure and reactivity of gas phase ions

International Journal of Mass Spectrometry 2005 , 240 (1) , 37-99

DOI

BibTeX

@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},
}

MatCat-KT Bio-KT POL-KT

A. H. Ilkhechi; J. M. Mercero; I. Silanes; M. Bolte; M. Scheibitz; H. W. Lerner; J. M. Ugalde; M. Wagner

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+)

Journal of the American Chemical Society 2005 , 127 (30) , 10656-10666

DOI

BibTeX

@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+},
}

MatCat-KT

J. M. Mercero; J. M. Matxain; E. Rezabal; X. Lopez; J. M. Ugalde

The first solvation shell of aluminum(III) and magnesium(II) cations in a protein model environment

International Journal of Quantum Chemistry 2004 , 98 (4) , 409-424

DOI

BibTeX

@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},
}

ISoM-KT MatCat-KT Bio-KT POL-KT

J. M. Mercero; J. M. Ugalde

Sandwich-like complexes based on "all-metal" (Al-4(2-)) aromatic compounds

Journal of the American Chemical Society 2004 , 126 (11) , 3380-3381

DOI

BibTeX

@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},
}

MatCat-KT

J. M. Mercero; J. M. Matxain; J. M. Ugalde

Mono- and multidecker sandwich-like complexes of the tetraazacyclobutadiene aromatic ring

Angewandte Chemie-International Edition 2004 , 43 (41) , 5485-5488

DOI

BibTeX

@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},
}

MatCat-KT POL-KT

J. M. Matxain; J. M. Mercero; A. Irigoras; J. M. Ugalde

Discordant results on the FeO++H-2 reaction reconciled by quantum Monte Carlo theory

Molecular Physics 2004 , 102 (23-24) , 2635-2637

DOI

BibTeX

@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},
}

MatCat-KT POL-KT

J. M. Matxain; J. M. Mercero; J. E. Fowler; J. M. Ugalde

Clusters of II-VI materials: CdiXi

Journal of Physical Chemistry A 2004 , 108 (47) , 10502-10508

DOI

BibTeX

@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},
}

MatCat-KT POL-KT

A. Irigoras; M. D. Michelini; E. Sicilia; N. Russo; J. M. Mercero; J. M. Ugalde

The electronic states of Fe-2(+)

Chemical Physics Letters 2003 , 376 (3-4) , 310-317

DOI

BibTeX

@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},
}

MatCat-KT

J. M. Mercero; J. I. Mujika; J. M. Matxain; X. Lopez; J. M. Ugalde

Incremental binding free energies of aluminum (III) vs. magnesium (II) complexes

Chemical Physics 2003 , 295 (2) , 175-184

DOI

BibTeX

@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},
}

MatCat-KT Bio-KT POL-KT

J. M. Matxain; J. M. Mercero; J. E. Fowler; J. M. Ugalde

Electronic excitation energies of ZniOi clusters

Journal of the American Chemical Society 2003 , 125 (31) , 9494-9499

DOI

BibTeX

@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},
}

MatCat-KT POL-KT

J. M. Matxain; J. M. Mercero; J. E. Fowler; J. M. Ugalde

Clusters of group II-VI materials: CdiOi (i <= 15)

Journal of Physical Chemistry A 2003 , 107 (46) , 9918-9923

DOI

BibTeX

@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},
}

MatCat-KT POL-KT

J. I. Mujika; J. M. Mercero; X. Lopez

A theoretical evaluation of the pK(a) for twisted amides using density functional theory and dielectric continuum methods

Journal of Physical Chemistry A 2003 , 107 (31) , 6099-6107

DOI

BibTeX

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

MatCat-KT Bio-KT

M. J. Fernandez-Berridi; J. J. Iruin; L. Irusta; J. M. Mercero; J. M. Ugalde

Hydrogen-bonding interactions between formic acid and pyridine

Journal of Physical Chemistry A 2002 , 106 (16) , 4187-4191

DOI

BibTeX

@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},
}

MatCat-KT

I. Silanes; J. M. Mercero; J. M. Ugalde

Atomic charge states in a weakly coupled plasma environment

Physical Review E 2002 , 66 (2)

DOI

BibTeX

@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},
}

MatCat-KT

J. M. Mercero; J. M. Matxain; X. Lopez; J. E. Fowler; J. M. Ugalde

Aluminum (III) interactions with the side chains of aromatic aminoacids

International Journal of Quantum Chemistry 2002 , 90 (2) , 859-881

DOI

BibTeX

@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},
}

MatCat-KT Bio-KT POL-KT

E. Valderrama; J. M. Mercero; J. M. Ugalde

The separation of the dynamical and non-dynamical electron correlation effects

Journal of Physics B-Atomic Molecular and Optical Physics 2001 , 34 (3) , 275-283

DOI

BibTeX

@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},
}

MatCat-KT

A. Irigoras; J. M. Mercero; I. Silanes; J. M. Ugalde

The ferrocene-lithium cation complex in the gas phase

Journal of the American Chemical Society 2001 , 123 (21) , 5040-5043

DOI

BibTeX

@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},
}

MatCat-KT

J. M. Matxain; J. M. Mercero; J. E. Fowler; J. M. Ugalde

Small clusters of group-(II-VI) materials: ZniXi

Physical Review A 2001 , 64 (5)

DOI

BibTeX

@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},
}

MatCat-KT POL-KT

J. M. Mercero; A. Irigoras; X. Lopez; J. E. Fowler; J. M. Ugalde

Aluminum (III) interactions with sulfur-containing amino acid chains

Journal of Physical Chemistry A 2001 , 105 (31) , 7446-7453

DOI

BibTeX

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

MatCat-KT Bio-KT

J. M. Mercero; P. Barrett; C. W. Lam; J. E. Fowler; J. M. Ugalde; L. G. Pedersen

Quantum mechanical calculations on phosphate hydrolysis reactions

Journal of Computational Chemistry 2000 , 21 (1) , 43-51

DOI

BibTeX

@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&lt;43::aid-jcc5&gt;3.0.co;2-8},
  url = {https://doi.org/10.1002/(sici)1096-987x(20000115)21:1&lt;43::aid-jcc5&gt;3.0.co;2-8},
}

MatCat-KT

J. M. Mercero; J. E. Fowler; J. M. Ugalde

Aluminum(III) interactions with the acid derivative amino acid chains

Journal of Physical Chemistry A 2000 , 104 (30) , 7053-7060

DOI

BibTeX

@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},
}

MatCat-KT

J. M. Mercero; J. M. Elorza; J. M. Ugalde; R. J. Boyd

Electronic structures of the bound excited quartet states of the helium anion

Physical Review A 1999 , 60 (6) , 4375-4378

DOI

BibTeX

@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},
}

MatCat-KT

J. M. Mercero; J. E. Fowler; C. Sarasola; J. M. Ugalde

Atomic configuration-interaction electron-electron counterbalance densities

Physical Review A 1999 , 59 (6) , 4255-4258

DOI

BibTeX

@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},
}

MatCat-KT

A. Garcia; J. M. Mercero; J. E. Fowler; J. M. Ugalde

Molecular and electronic structures of (TiXH6)(0/-)

Journal of Physical Chemistry A 1998 , 102 (11) , 2055-2064

DOI

BibTeX

@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},
}

MatCat-KT

J. M. Mercero; J. E. Fowler; C. Sarasola; J. M. Ugalde

Bound excited states of H- and He- in the statically screened Coulomb potential

Physical Review A 1998 , 57 (4) , 2550-2555

DOI

BibTeX

@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},
}

MatCat-KT

J. M. Mercero; J. E. Fowler; J. M. Ugalde

Aluminum(III) interactions with the acidic amino acid chains

Journal of Physical Chemistry A 1998 , 102 (35) , 7006-7012

DOI

BibTeX

@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},
}

MatCat-KT

A. Garcia; J. M. Mercero; J. M. Ugalde

Molecular and electronic structures of TiXH6+ (X=B, Al, Ga) compounds

Journal of Physical Chemistry A 1997 , 101 (33) , 5953-5957

DOI

BibTeX

@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},
}

MatCat-KT

J. M. Mercero; X. Lopez; J. E. Fowler; J. M. Ugalde

Ab-initio studies of alternant X2Y2 rings (X=N, P, As, and Sb and Y=O, S, Se, and Te). Planar versus butterfly structures

Journal of Physical Chemistry A 1997 , 101 (30) , 5574-5579

DOI

BibTeX

@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},
}

MatCat-KT Bio-KT

Voltage-Dependent Hydrogen Evolution Reaction on PtGe surfaces

Exploring tricoordinated graphitic oxygen as a reactivity modulator for efficient oxygen reduction catalysis

Borated Pt subnanoclusters on metal oxides: Coke prevention via minimizing dehydrogenation of alkenes and C-sticking

Alloying supported Pt clusters with boron: Coke antagonist

Sub-nano, surface-deposited Pt cluster catalysts: Realistic modeling and tuning through the electronic structure insights

Improvement of platinum nanocatalysts via boron doping

Battling deactivation of sub-nano surface-deposited Pt cluster catalysts