• Authors: Z. Li, T. Y. Gopalakrishna, Y. Han, Y. Gu, L. Yuan, W. Zeng, D. Casanova, J. Wu
    Title: [6]Cyclo-para-phenylmethine: an analog of benzene showing global aromaticity and open-shell diradical character
    Journal: J. Am. Chem. Soc.
    Volume: 141
    Pages: 16266-16270
    Year: 2019
    DOI: 10.1021/jacs.9b09780
  • Authors: June Izquierdo; Noémie Demurget; Aitor Landa; Tore Brinck; Jose M. Mercero ; Peter Dinér; Mikel Oiarbide;
    Claudio Palomo.
    Title: Asymmetric Synthesis of Adjacent Tri- and TetrasubstitutedCarbon Stereocenters.
    Organocatalytic Aldol Reaction of an Hydantoin Surrogate with Azaarene 2-Carbaldehydes.
    Journal: Chemistry-A European Journal
    Year: 2019
    Volume: 25
    Pages: 12431-12438
    DOI: 10.1002/chem.201902817
  • Authors: David de Sancho, Anne Aguirre
    Title: MasterMSM: A Package for Constructing Master Equation Models of Molecular Dynamics
    Journal: J. Chem. Inf. Model.
    Year: 2019
    Volume: 59
    Pages: 3625-3629
    DOI: 10.1021/acs.jcim.9b00468
  • Authors: Ainara Erice, Itxaso Azcune, Alaitz Ruiz de Luzuriaga, Fernando Ruipérez, Mikel Irigoyen, Jon M. Matxain, Jose M. Asua, Hans J. Grande and Alaitz Rekondo
    Title: Effect of Regioisomerism on Processability and Mechanical Properties of Amine/Urea Exchange Based Poly(urea-urethane) Vitrimer
    Journal: ACS Applied Polymer Materials
    Volume: 1
    Pages: 2472-2481
    Year: 2019
    DOI: 10.1002/cphc.201900687
  • Authors: Slawomir J. Grabowski, David Casanova, Elena Formoso, Jesus M. Ugalde
    Title: Tetravalent Oxygen and Sulphur Centres Mediated by Carborane Superacid: Theoretical Analysis
    Journal: ChemPhysChem
    Volume: 20
    Pages: 2443-2450
    Year: 2019
    DOI: 10.1002/cphc.201900687
  • Authors: Farihah M. Haque, Ca’ra M. Schexnayder, Jon M. Matxain, Fabienne Barroso-Bujans,
    Scott M. Grayson
    Title: MALDI-ToF MS Study of Macrocyclic Polyethers Generated by Electrophilic Zwitterionic Ring Expansion Polymerization of Monosubstituted Epoxides with B(C6F5)3
    Journal: Macromolecules
    Volume: 52
    Pages: 6369-6381
    Year: 2019
    DOI: 10.1021/acs.macromol.9b01050
  • Authors: Jon M. Matxain; Jesus M. Ugalde; Vladimiro Mujica; Sarah I. Allec; Bryan M. Wong; David Casanova
    Title: Chirality induced spin selectivity of photoexcited electrons in carbon-sulfu [n]helicenes
    Journal: ChemPhotoChem
    Volume: 3
    Pages: 770-777
    Year: 2019
    DOI: 10.1002/cptc.201900128
  • Authors: Mario Piris
    Title: Natural Orbital Functional for Multiplets
    Journal: Phys. Rev. A
    Volume: 100
    Pages: 032508
    Year: 2019
    DOI: 10.1103/PhysRevA.100.032508
  • Authors: Andrés J., Ayers P.W., Boto R.A., Carbó-Dorca R., Chermette H., Cioslowski J., Contreras-García J., Cooper D.L. Frenking G., Gatti C., Heidar-Zadeh F., Joubert L., Martín Pendás A., Matito E., Mayer I., Misquitta A.J., Mo Y., Pilmé J., Popelier P.L.A., Rahm M., Ramos-Cordoba E., Salvador P., Schwarz W.H.E., Shahbazian S., Silvi B., Solà M., Szalewicz K., Weinhold F., Zins E.-L.
    Title: Nine Questions in Energy Decomposition Analysis.
    Journal: J. Comp. Chem.
    Volume: 40
    Pages: 2248-2283
    Year: 2019
    DOI: 10.1002/jcc.26003
  • Authors: C.D. Cruz, J. Yuan, C. Climent, N.T. Tierce, P.R. Christensen, E.L. Chronister, D. Casanova, M.O. Wolf, C.J. Bardeen
    Title: Using sulfur bridge oxidation to control electronic coupling and photochemistry in covalent anthracene dimers
    Journal: Chemical Science
    Volume: 10
    Pages: 7561-7573
    Year: 2019
    DOI: 10.1039/C8SC05598J
  • Authors: C. Zhang, S. Medina, W. Liu, D. Casanova, X. Zhu, J. Casado
    Title: Stable Cross-Conjugated Tetrathiophene Diradical
    Journal: Angewandte Chemie International Edition
    Volume: 58
    Pages: 11291-11295
    Year: 2019
    DOI: 10.1002/anie.201904153
  • Authors: Jose I. Santos, Iván Rivilla, Fernando P. Cossío, Jon M. Matxain, Marek Grzelczak, Shobeir K. S. Mazinani, Jesus M. Ugalde, Vladimiro Mujica
    Title: Reply to “Comment on ‘Chirality-Induced Electron Spin Polarization and Enantiospecific Response in Solid-State Cross-Polarization Nuclear Magnetic Resonance’”
    Journal: ACS Nano
    Volume: 13
    Pages: 6133-6136
    Year: 2019
    DOI: 10.1021/acsnano.9b00946
  • Authors: Nerea Barruetabeña, Borja Alonso-Lerma, Albert Galera-Prat, Nadeem Joudeh, Leire Barandiaran, Leire Aldazabal, Maria Arbulu, Miguel Alcalde, David De Sancho, Jose A. Gavira, Mariano Carrion-Vazquez, Raul Perez-Jimenez
    Title: Resurrection of efficient Precambrian endoglucanases for lignocellulosic biomass hydrolysis
    Journal: Communications Chemistry
    Volume: 2
    Article number: 76
    Year: 2019
    DOI: 10.1038/s42004-019-0176-6
  • Authors: Abel Carreras, Sergio Conejeros, Agustín Camón, Alberto García, Nieves Casañ-Pastor, Pere Alemany, Enric Canadell
    Title: Charge Delocalization, Oxidation States, and Silver Mobility in the Mixed Silver–Copper Oxide AgCuO2
    Journal: Inorganic chemistry
    Volume: 58
    Pages: 7026-7035
    Year: 2019
    DOI: 10.1021/acs.inorgchem.9b00662
  • Authors: Abel Carreras, Luca Fuligni, Pere Alemany, Miquel Llunell, Josep Maria Bofill, Wolfgang Quapp
    Title: Conformational analysis of enantiomerization coupled to internal rotation in triptycyl-n-helicenes
    Journal: Physical Chemistry Chemical Physics
    Volume: 21
    Pages: 11395–11404
    Year: 2019
    DOI: 10.1039/c8cp07164k
  • Authors: Sebastian P. Sitkiewicz, Mauricio Rodríguez-Mayorga, Josep M. Luis, Eduard Matito
    Title: Partition of Optical Properties into Orbital Contributions
    Journal: Phys. Chem. Chem. Phys.
    Volume: 21
    Pages: 15380-15391
    Year: 2019
    DOI: 10.1039/C9CP02662B
  • Authors: Mireia Via-Nadal, Mauricio Rodríguez-Mayorga, Eloy Ramos-Cordoba, Eduard Matito
    Title: Singling Out Dynamic and Nondynamic Correlation
    Journal: J. Phys. Chem. Lett.
    Volume: 10
    Pages: 4032-4037
    Year: 2019
    DOI: 10.1021/acs.jpclett.9b01376
  • 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