• Authors: Robert Zaleśny, Miroslav Medved’, Sebastian P. Sitkiewicz, Eduard Matito, Josep M. Luis
    Title: Can Density Functional Theory Be Trusted for High-Order Electric Properties? The Case of Hydrogen-Bonded Complexes
    Journal: J. Chem. Theory Comput.
    Volume: 15
    Pages: 3570-3579
    Year: 2019
    DOI: 10.1021/acs.jctc.9b00139
  • Authors: Xabier Lopez, Mario Piris
    Title: Performance of the NOF-MP2 method in hydrogen abstraction reactions
    Journal: Theoretical Chemistry Accounts
    Volume: 138
    Pages: 89
    Year: 2019
    DOI: 10.1007/s00214-019-2475-5
  • Authors: Gabriele Dalla Torre, Jon I. Mujika, Joanna Izabela Lachowicz, Maria J. Ramos and Xabier Lopez
    Title: The interaction of aluminum with catecholamine based neurotransmitters: can the formation of these species be considered a potential risk factor for neurodegenerative diseases?
    Journal: Dalton Transactions
    Volume: 48
    Pages: 6003–6018
    Year: 2019
    DOI: 10.1039/c8dt04216k
  • Authors: M. E. Sandoval-Salinas, A. Carreras, J. Casado, D. Casanova
    Title: Singlet fission in spiroconjugated dimers
    Journal: The Journal of Chemical Physics
    Volume: 150
    Pages: 204306
    Year: 2019
    DOI: 10.1063/1.5097048
  • Authors: Leonardo Medrano Sandonas, Álvaro Rodríguez Méndez, Rafael Gutierrez, Jesus M. Ugalde, Vladimiro Mujica, Gianaurelio Cuniberti
    Title: Selective Transmission of Phonons in Molecular Junctions with Nanoscopic Thermal Baths
    Journal: Journal of Physical Chemistry C
    Volume: 123
    Pages: 9680-9687
    Year: 2019
    DOI: 10.1021/acs.jpcc.8b11879
  • Authors: M. E. Sandoval-Salinas, A. Carreras, D. Casanova
    Title: Triangular graphene nanofragments: open-shell character and doping
    Journal: Physical Chemistry Chemical Physics
    Volum: 21
    Pages: 9069-9076
    Year: 2019
    DOI: 10.1039/C9CP00641A
  • Authors: Elisa Jimenez-Izal, Ji-Yuan Liu, Anastassia N. Alexandrova
    Title: Germanium as key dopant to boost the catalytic performance of platinum for alkane dehydrogenation
    Journal: J. Catal.
    Volume: 374
    Pages: 93-100
    Year: 2019
    DOI: 10.1016/j.jcat.2019.04.034
  • Authors: D. Yuan, D. Huang, S. Medina, A. Carreras, C. Zhang, Y. Zou, X. Jiao, C. R. McNeill, X. Zhu, C. Di, D. Zhy, D. Casanova, J. Casado
    Title: Cholesteric Aggregation at the Quinoidal-to-Diradical Border Enabled Stable n-Doped Conductor
    Journal: Chem
    Volum: 5
    Pages: 964-976
    Year: 2019
    DOI: 10.1016/j.chempr.2019.02.010
  • Authors: D. López-Carballeira, M. Zubiria, D. Casanova, F. Ruipérez
    Title: Improvement of the electrochemical and singlet fission properties of anthraquinones by modification of the diradical character
    Journal: Physical Chemistry Chemical Physics
    Volum: 21
    Pages: 7941-7952
    Year: 2019
    DOI: 10.1039/C8CP07358A
  • Authors: A. Carreras, O. Uranga-Barandiaran, F. Castet, D. Casanova
    Title: Photophysics of Molecular Aggregates from Excited State Diabatization
    Journal: Journal of Chemical Theory and Computation
    Volum: 15
    Pages: 2320-2330
    Year: 2019
    DOI: 10.1021/acs.jctc.9b00019
  • Authors: Mikel Irigoyen, Andrea Fernández, Amaia Ruiz, Fernando Ruipérez, Jon M. Matxain
    Title: Diselenide Bonds as an Alternative to Outperform the Efficiency of Disulfides in Self-Healing Materials
    Journal: J. Org. Chem.
    Volume: 84
    Pages: 4200-4210
    Year: 2019
    DOI: 10.1021/acs.joc.9b00014
  • Authors: Christopher Exley, Gea Guerriero, Xabier Lopez
    Title: Silicic Acid: The onmiscient molecule.
    Journal: The Science of the Total Environment
    Volume: 665
    Pages: 432-437
    Year: 2019
    DOI: 10.1016/j.scitotenv.2019.02.197
  • Authors: Mauricio Rodríguez‐Mayorga, Eloy Ramos‐Cordoba , Xabier Lopez, Miquel Solà , Jesus M. Ugalde, Eduard Matito
    Title: The Coulomb Hole of the Ne Atom
    Journal: ChemistryOpen
    Volume: 8
    Pages: 411-417
    Year: 2019
    DOI: 10.1002/open.201800235
  • Authors: J. I. Mujika, G. Dalla Torre, J. I. Lachowicz, Xabier Lopez
    Title: In Silico Design of Mimosine Containing Peptides as New Efficient Chelators of Aluminum
    Journal: RSC Advances
    Volume: 9
    Pages: 7688-7697
    Year: 2019
    DOI: 10.1039/c8ra10139f
  • Authors: R. Quintero-Monsebaiz, I. Mitxelena, M. Rodríguez-Mayorga, A. Vela, M. Piris
    Title: Natural orbital functional for spin-polarized periodic systems
    Journal: J. Phys.: Condens. Matter
    Volume: 31
    Pages: 165501-8
    Year: 2019
    DOI: 10.1088/1361-648X/ab0170
  • Authors: M. M. Siddiqui, S. K. Sarkar, S. Sinhababu, P. N. Ruth, R. Herbst-Irmer, D. Stalke, M. Ghosh, M. Fu, L. Zhao, D. Casanova, G. Frenking, B. Schwederski, W. Kaim, and H. W. Roesky
    Title: Isolation of Transient Acyclic Germanium(I) Radicals Stabilized by Cyclic Alkyl(amino) Carbene
    Journal: Journal of the American Chemical Society
    Volume: 141
    Pages: 1908-1912
    Year: 2019
    DOI: 10.1021/jacs.8b13434
  • Authors: A. Pérez-Guardiola, R. Ortiz-Cano, M. E. Sandoval-Salinas, J. Fernández-Rossier, D. Casanova, A. J. Pérez-Jiménez and J. C. Sancho-García
    Title: From Cyclic Nanorings to Single-Walled Carbon Nanotubes: Disclosing the Evolution of their Electronic Structure with the Help of Theoretical Methods
    Journal: Physical Chemistry Chemical Physics
    Volume: 21
    Pages: 2547 – 2557
    Year: 2019
    DOI: 10.1039/C8CP06615A
  • Authors: June Aizpurua, Loli Martin, Elena Formoso, Alba González, Lourdes Irusta
    Title: One pot stimuli-responsive linear waterborne polyurethanes via Diels-Alder reaction.
    Journal: Progress in Organic Coatings
    Volume: 130
    Pages: 31-43
    Year: 2019
    DOI: 10.1016/j.porgcoat.2019.01.008
  • Authors: Adam Mizera, Sławomir J. Grabowski, Paweł Ławniczak, Monika Wysocka-Żołopa, Alina T. Dubis, Andrzej Łapiński
    Title: A study of the optical, electrical and structural properties of poly(pyrrole-3,4-dicarboxylic acid)
    Journal: Polymer
    Volume: 164
    Pages: 142-153
    Year: 2019
    DOI: 10.1016/j.polymer.2018.12.056
  • Authors: Y. Ni, M. E. Sandoval-Salinas, T. Tanaka, H. Phan, T. S. Herng, T. Y. Gopalakrishna, J. Ding, A. Osuka, D. Casanova, J. Wu
    Title: [n]Cyclo-para-biphenylmethine polyradicaloids: [n]annulene anologs and unusual valence tautomerization
    Journal: Chem
    Volume: 5
    Pages: 108-121
    Year: 2019
    DOI: 10.1016/j.chempr.2018.09.025
  • Authors: Zisheng Zhang, Elisa Jimenez-Izal, Ive Hermans, Anastassia N. Alexandrova
    Title: Dynamic Phase Diagram of Catalytic Surface of Hexagonal Boron Nitride under Conditions of Oxidative Dehydrogenation of Propane
    Journal: J. Phys. Chem. Lett.
    Volume: 10
    Pages: 20-25
    Year: 2019
    DOI: 10.1021/acs.jpclett.8b03373
  • Authors: Ewa N. Szlapa, Xabier Lopez, Jesus M. Ugalde
    Title: Methane Activation by Alternant [N2O2]+ and [N2S2]+ Cluster Radical Cations
    Journal: International Journal of Mass Spectrometry
    Volume: 438
    Pages: 72-77
    Year: 2019
    DOI: 10.1016/j.ijms.2018.12.015
  • Authors: Elena Formoso, Rafael Grande-Aztatzi, and Xabier Lopez
    Title: Does phosphorylation increase the binding affinity of aluminum? A computational study on the Aluminum interaction with serine and O-phosphoserine
    Journal: Journal of Inorganic Biochemistry
    Volume: 192
    Pages: 33-44
    Year: 2019
    DOI: 10.1016/j.jinorgbio.2018.12.004
  • Authors: Abel Carreras, Efrem Bernuz, Xavier Marugan, Miquel Llunell and Pere Alemany
    Title: Effects of Temperature on the Shape and Symmetry of Molecules and Solids
    Journal: Chem. Eur. J.
    Volume: 25
    Pages: 673-691
    Year: 2019
    DOI: 10.1002/chem.201801682