• Authors: A. Dianat, R. Gutierrez, H. Alpern, V. Mujica, A. Ziv, S. Yochelis, O. Millo, Y. Paltiel, G. Cuniberti
    Title: Role of Exchange Interactions in the Magnetic Response and Intermolecular Recognition of Chiral Molecules
    Journal: Nano Letters
    Volume: 20
    Pages: 7077-7086
    Year: 2020
    DOI: 10.1021/acs.nanolett.0c02216
  • Authors: Md. W. Rahman, S. Firouzeh, V. Mujica, S. Pramanik
    Title: Carrier Transport Engineering in Carbon Nanotubes by Chirality-Induced Spin Polarization
    Journal: ACS Nano
    Volume: 14
    Pages: 3389-3396
    Year: 2020
    DOI: 10.1021/acsnano.9b09267
  • Authors: S. Varela, I. Zambrano, B. Berche, V. Mujica, E. Medina
    Title: Spin-orbit interaction and spin selectivity for tunneling electron transfer in DNA
    Journal: Phys. Rev. B
    Volume: 101
    Pages: 241410(R)
    Year: 2020
    DOI: 10.1103/PhysRevB.101.241410
  • Authors: M. Peralta, S. Feijoo, S. Varela, V. Mujica, E. Medina
    Title: Coherence preservation and electron–phonon interaction in electron transfer in DNA
    Journal: J. Chem. Phys.
    Volume: 153
    Pages: 165102
    Year: 2020
    DOI: 10.1063/5.0023775
  • Authors: M. S. Zöllner, A. Saghatchi, V. Mujica, C. Herrmann
    Title: Influence of Electronic Structure Modeling and Junction Structure on First-Principles Chiral Induced Spin Selectivity
    Journal: J. Chem. Theory Comput.
    Volume: 16
    Pages: 7357–7371
    Year: 2020
    DOI: 10.1021/acs.jctc.0c00621
  • Authors: Besalú-Sala P., Salvador P., Matito E., Luis J.M.
    Title: New Density Functional for the Calculation of Second Hyperpolarizabilities.
    Journal: Rev. Soc. Cat. Quim.
    Volume: 22
    Pages: 11871
    Year: 2020
    DOI: 10.2436/20.2003.01.114
  • Authors: Lescos L., Sitkiewicz S.P., Beaujean P., Blanchard-Desce M., Champagne B., Matito E., Castet F.
    Title: Performance of DFT Functionals for Calculating the Second-Order Nonlinear Optical Properties of Dipolar Merocyanines.
    Journal: Phys. Chem. Chem. Phys.
    Volume: 22
    Pages: 16579
    Year: 2020
    DOI: 10.1039/D0CP02992K
  • Authors: Besalú-Sala P., Sitkiewicz S.P., Salvador P., Matito E., Luis J.M.
    Title: New Optimally-Tuned Range-Separation Density Functional for the Accurate Calculation of Electronic Second Hyperpolarizabilities
    Journal: Phys. Chem. Chem. Phys.
    Volume: 22
    Pages: 11871
    Year: 2020
    DOI: 10.1039/D0CP01291B
  • Authors: Jon Zubeltzu, Elena Formoso, Elixabete Rezabal
    Title:”Lignin solvation by ionic liquids: the role of cation”
    Journal: Journal of Molecular Liquids
    Volume: 303
    Pages: 112588
    Year: 2020
    DOI: 10.1016/j.molliq.2020.112588
  • Authors: Florian D’Accriscio, Alexia Ohleier, Emmanuel Nicolas, Matthieu Demange, Olivier Thillaye Du Boullay, Nathalie Saffon-Merceron, Marie Fustier-Boutignon, Elixabete Rezabal, Gilles Frison, Noel Nebra, Nicolas Mézailles
    Title:”[(dcpp)Ni(η2-Arene)] Precursors: Synthesis, Reactivity, and Catalytic Application to the Suzuki–Miyaura Reaction”
    Journal: Organometallics
    Volume: 39
    Pages: 1688
    Year: 2020
    DOI: 10.1021/acs.organomet.9b00834
  • Authors: Radhika Gupta, Elixabete Rezabal, Golshid Hasrack, Gilles Frison
    Title: “Comparison of Chemical and Interpretative Methods: the Carbon‐Boron π‐Bond as a Test Case”
    Journal: Chemistry-a European Journal
    Year: 2020
    Volume: 26
    Pages: 1–13
    DOI: 10.1002/chem.202001945
  • Authors: Uxua Huizi-Rayo, Junkal Gutierrez, Jose Manuel Seco, Vladimiro Mujica*, Ismael Diez-Perez, Jesus M. Ugalde*, Agnieszka Tercjak, Javier Cepeda, and Eider San Sebastian*
    Title: An Ideal Spin Filter: Long-Range, High-Spin Selectivity in Chiral Helicoidal 3-Dimensional Metal Organic Frameworks
    Journal: Nano Lett.
    Year: 2020
    Volume: 20
    Pages: 8476–8482
    DOI: 10.1021/acs.nanolett.0c02349
  • Authors: A. Carreras, H. Jiang, P. Pokhilko, A. I. Krylov, P. M. Zimmerman, D. Casanova
    Title: Calculation of spin–orbit couplings using RASCI spinless one-particle density matrices:
    Theory and applications
    Journal: The Journal of Chemical Physics
    Volume: 153
    Pages: 214107
    Year: 2020
    DOI: 10.1063/5.0029146
  • Authors: Zisheng Zhang, Zhi-Hao Cui, Elisa Jimenez-Izal, Philippe Sautet, Anastassia N. Alexandrova
    Title: Hydrogen Evolution on Restructured B-Rich WB: Metastable Surface States and Isolated Active Sites
    Journal: ACS Catal.
    Volume: 10
    Pages: 13867–13877
    Year: 2020
    DOI: 10.1021/acscatal.0c03410
  • Authors: M. Lv, M. Yu, M. E. Sandoval‐Salinas, J. Xu, Z. Lei, D. Casanova, Y. Yang, J. Chen
    Title: Engineering the Charge‐Transfer State to Facilitate Spin–Orbit Charge Transfer Intersystem Crossing in Spirobis[anthracene]diones
    Journal: Angew. Chem. Int. Ed.
    Volume: 59
    Pages: 22179-22184
    Year: 2020
    DOI: 10.1002/anie.202009439
  • Authors: P. Andrade-Sampedro, A. Correa, J. M. Matxain
    Title: On the Mechanism of Cross-Dehydrogenative Couplings between N-aryl Glycinates and Indoles: A Computational Study
    Journal: Journal of Organic Chemistry
    Volume: 85
    Pages: 13133 – 13140
    Year: 2020
    DOI: 10.1021/acs.joc.0c01816
  • Authors: E. San Sebastian, J. Cepeda, U. Huizi-Rayo, A. Terenzi, D. Finkelstein-Shapiro, D. Padro, J. I. Santos, J. M. Matxain, J. M. Ugalde, V. Mujica
    Title: Enantiospecific Response in Cross-Polarization Solid-State Nuclear Magnetic Resonance of Optically Active Metal Organic Frameworks
    Journal: Journal of the American Chemical Society
    Volume: 142
    Pages: 17989-17996
    Year: 2020
    DOI: 10.1021/jacs.0c04537
  • Authors: O. Uranga-Barandiaran, D. Casanova, F. Castet
    Title: Flavylium Fluorophores as Near-Infrared Emitters
    Journal: ChemPhysChem
    Volume: 21
    Pages: 2243-2248
    Year: 2020
    DOI: 10.1002/cphc.202000544
  • Authors: S.J. Grabowski
    Title: Hydrogen Bond and Other Lewis Acid–Lewis Base Interactions as Preliminary Stages of Chemical Reactions
    Journal: Molecules (special issue)
    Volume: 25
    Pages: 4668
    Year: 2020
    doi:10.3390/molecules25204668
    DOI: 10.3390/molecules25204668
  • Authors: Sawssen Elleuchi, Iker Ortiz de Luzuriaga, Ángel Sanchez-Gonzalez, Xabier Lopez, Khaled Jarraya, Maria José Calhorda, Adrià Gil
    Title: Computational Studies on the Binding Preferences of Molybdenum(II) Phenanthroline Complexes with Duplex DNA. The Important Role of the Ancillary Ligands
    Journal: Inorganic Chemistry
    Volume: 59
    Pages: 12711-12721
    Year: 2020
    DOI: 10.1021/acs.inorgchem.0c01793
  • Authors: R. Grande-Aztatzi, E. Formoso, J. I. Mujika, D. de Sancho, X. Lopez
    Title: Theoretical characterization of Al(III) binding to KSPVPKSPVEEKG: Insights into the propensity of aluminum to interact with key sequences for neurofilament formation
    Journal: Journal of Inorganic Biochemistry
    Volume: 210
    Pages: 111169
    Year: 2020
    DOI: 10.1016/j.jinorgbio.2020.111169
  • Authors: M. Aarabi, S. Gholami, S.J. Grabowski
    Title: S-H…O and O-H…O Hydrogen Bonds-Comparison of Dimers of Thiocarboxylic and Carboxylic Acids
    Journal: ChemPhysChem (the cover feature, Special Collection)
    Volume: 21
    Pages: 1653-1664
    Year: 2020
    DOI: 10.1002/cphc.202000131
  • Authors: S.J. Grabowski
    Title: Molecular Hydrogen as a Lewis Base in Hydrogen Bonds and Other Interactions
    Journal: Molecules (special issue)
    Volume: 25
    Pages: 3294
    Year: 2020
    DOI: 10.3390/molecules25143294
  • Authors: M. Zubiria-Ulacia, J. M. Matxain, D. Casanova
    Title: The role of CT excitations in PDI aggregates
    Journal: Physical Chemistry Chemical Physics
    Volume: 22
    Pages: 15908-15918
    Year: 2020
    DOI: 10.1039/D0CP02344B
  • Authors: I. Mitxelena, M. Piris
    Title: Analytic gradients for spin multiplets in natural orbital functional theory
    Journal: J. Chem. Phys.
    Volume: 153
    Pages: 044101
    Year: 2020
    DOI: 10.1063/5.0012897
  • Authors: I. Rivilla, B. Aparicio, J. M. Bueno, D. Casanova, C. Tonnelé, Z. Freixa, P. Herrero, C. Rogero, J. I. Miranda, R. M. Martínez-Ojeda, F. Monrabal, B. Olave, T. Shäfer, P. Artal, D. Nygren, F. P. Cossío, J. J. Gómez-Cadenas
    Title: Fluorescent bicolour sensor for low-background neutrinoless double β decay experiments
    Journal: Nature
    Volume: 583
    Pages: 48-54
    Year: 2020
    DOI: 10.1038/s41586-020-2431-5
  • Authors: Wang Z.-C., Tkachenko N.V., Qiao L.,Matito E., Muñoz-Castro A., Boldyrev A.I., Sun Z.-M.
    Title: All-Metal sigma-Antiaromaticity in Dimeric Cluster Anion {[CuGe9Mes]2}4-.
    Journal: Chem. Comm.
    Volume: 56
    Pages: 6583
    Year: 2020
    DOI: 10.1039/d0cc02525a
  • Authors: S.J. Grabowski
    Title: The Nature of Triel Bonds, a Case of B and Al Centres
    Bonded with Electron Rich Sites
    Journal: Molecules (special issue)
    Volume: 25
    Pages: 2703
    Year: 2020
    DOI: 10.3390/molecules25112703
  • Authors: S.J. Grabowski
    Title: Hydrogen Bonds with BF4- Anion as a Proton Acceptor
    Journal: Crystals (special issue)
    Volume: 10
    Pages: 460
    Year: 2020
    DOI: 10.3390/cryst10060460
  • Authors: J. He, D. Casanova, W-H. Fang, R. Long, O. V. Prezhdo
    Title: MAI Termination Favors Efficient Hole Extraction and Slow Charge Recombination
    at the MAPbI3/CuSCN Heterojunction
    Journal: J. Phys. Chem. Lett.
    Volume: 11
    Pages: 4481-4489
    Year: 2020
    DOI: 10.1021/acs.jpclett.0c01467
  • Authors: David J. Reilley, Jack T. Fuller III, Michael R. Nechay, Marie Victor, Wei Li, Josiah D. Ruberry, Jon I. Mujika, Xabier Lopez, and Anastassia N. Alexandrova
    Title: Toxic and Physiological Metal Uptake and Release by Human Serum Transferrin
    Journal: Biophysical Journal
    Volume: 118
    Pages: 1-10
    Year: 2020
    DOI: 10.1016/j.bpj.2020.05.006
  • Authors: G. Salvitti, F. Negri, A. J. J. Pérez-Jiménez, E. San-Fabián, D. Casanova, J. C. Sancho-García
    Title: Investigating the (Poly)Radicaloid Nature of Real-World Organic Compounds with DFT-Based Methods
    Journal: J. Phys. Chem. A
    Volume: 124
    Pages: 3590-3600
    Year: 2020
    DOI: 10.1021/acs.jpca.0c01239
  • Authors: Virginia San Nacianceno, María A. Garralda, Jon M. Matxain, Zoraida Freixa
    Title: Proton-responsive Ruthenium(II) Catalysts for the Solvolysis of Ammonia-Borane (Cover)
    Journal: Organometallics
    Volume: 39
    Pages: 1238-1248
    Year: 2020
    DOI: 10.1021/acs.organomet.0c00032
  • Authors: M. Catherin, O. Uranga-Barandiaran, A. Brosseau, R. Métivier, D. Canard, A. D’Aléo, D. Casanova, F. Castet, F. Fages
    Title: Exciton interactions, excimer formation, and [2pi+2pi] photodimerization in nonconjugated curcuminoid-BF2 dimers
    Journal: Chem. Eur. J.
    Volume: 26
    Pages: 3818-3828
    Year: 2020
    DOI: 10.1002/chem.201905122
  • Authors: Joanna Izabela Lachowicz, Gabriele Dalla Torre, Rosita Cappai, Enrico Randaccio, Valeria M. Nurchi, Remigiusz Bachor, Zbigniew Szewczuk, Lukasz Jaremko, Mariusz Jaremko, Maria Barbara Pisano, Sofia Cosentino, Germano Orrù, Antonella Ibba, Joni Mujika and Xabier Lopez
    Title: Metal self-assembly mimosine peptides with enhanced antimicrobial activity: towards a new generation of multitasking chelating agents
    Journal: Dalton Transactions
    Volume: 49
    Pages: 2862-2879
    Year: 2020
    DOI: 10.1039/C9DT04545G
  • Authors: D. Casanova, A. Krylov
    Title: Spin-Flip Methods in Quantum Chemistry
    Journal: Physical Chemistry Chemical Physics
    Volume: 22
    Pages: 4326 – 4342
    Year: 2020
    DOI: 10.1039/C9CP06507E
  • Authors: S.J. Grabowski
    Title: Interactions Steering Arrangement of Molecules in Crystals
    Journal: Crystals
    Volume: 10
    Pages: 130
    Year: 2020
    DOI: 10.3390/cryst10020130
  • Authors: Ion Mitxelena, Mario Piris
    Title: An efficient method for strongly correlated electrons in two-dimensions
    Journal: J. Chem. Phys.
    Volume: 152
    Pages: 064108
    Year: 2020
    DOI: 10.1063/1.5140985
  • Authors: I. Casademont-Reig, E. Ramos-Cordoba, Torrent-Sucarrat M., E. Matito
    Title: How Do the Hückel and the Baird Rules Fade Away in Annulenes?
    Journal: Molecules
    Volume: 25
    Pages: 711
    Year: 2020
    DOI: 10.3390/molecules25030711
  • Authors: Ion Mitxelena, Mario Piris
    Title: An efficient method for strongly correlated electrons in one dimension
    Journal: J. Phys.: Condens. Matter
    Volume: 32
    Pages: 17LT01
    Year: 2020
    DOI: 10.1088/1361-648X/ab6d11
  • Authors: Aitzol García-Etxarri, Jesus M. Ugalde, Juan Jose Sáenz, Vladimiro Mujica
    Title: Field-Mediated Chirality Information Transfer in Molecule–Nanoparticle Hybrids
    Journal: J. Phys. Chem. C
    Volume: 124
    Pages: 1560-1565
    Year: 2020
    DOI: 10.1021/acs.jpcc.9b07670
  • Authors: S.J. Grabowski
    Title: Triel bond and coordination of triel centres – Comparison with hydrogen bond interaction
    Journal: Coordination Chemistry Reviews
    Volume: 407
    Pages: 213171 (21 pages)
    Year: 2020
    DOI: 10.1016/j.ccr.2019.213171
  • Authors: M. Waszkielewicz, J. Olesiak–Banska, M. Grzelczak, A. Sánchez–Iglesias, A. Pniakowska, M. Samoc
    Title: Enhanced one-photon and two-photon excited luminescence of polymer-stabilized AuAg nanoclusters aggregates
    Journal: J. Lumin.
    Volume: 221
    Pages: 116994
    Year: 2020
    DOI: 10.1016/j.jlumin.2019.116994
  • Authors: N. Tarnowicz-Staniak, S. Vázquez-Díaz, V. Pavlov, K. Matczyszyn, M. Grzelczak
    Title: Cellulose as an Inert Scaffold in Plasmon-Assisted Photoregeneration of Cofactor Molecules
    Journal: ACS Appl. Mater. Interfaces
    Volume: 12
    Pages: 19377–19383
    Year: 2020
    DOI: 10.1021/acsami.9b21556
  • Authors: M. Sanromán-Iglesias, M. Grzelczak
    Title: Using gold nanoparticles to detect single-nucleotide polymorphisms: toward liquid biopsy
    Journal: Beilstein J. Nanotechnol.
    Volume: 11
    Pages: 263–284
    Year: 2020
    DOI: 10.3762/bjnano.11.20
  • Authors: S.A. Mezzasalma, M. Grzelczak, J. Sancho-Parramon
    Title: The Crystal Field Plasmon Splitting
    Journal: ACS Photonics.
    Volume: 7
    Pages: 1551–1559
    Year: 2020
    DOI: 10.1021/acsphotonics.0c00381
  • Authors: J. Kruse, S. Merkens, A. Chuvilin, M. Grzelczak
    Title: Kinetic and Thermodynamic Hysteresis in Clustering of Gold Nanoparticles: Implications for Nanotransducers and Information Storage in Dynamic Systems
    Journal: ACS Appl. Nano Mater.
    Volume: 3
    Pages: 9520–9527
    Year: 2020
    DOI: 10.1021/acsanm.0c02249
  • Authors: T. Hendel, V. Krivenkov, A. Sánchez-Iglesias, M. Grzelczak, Y.P. Rakovich
    Title: Strongly coupled exciton–plasmon nanohybrids reveal extraordinary resistance to harsh environmental stressors: temperature, pH and irradiation
    Journal: Nanoscale
    Volume: 12
    Pages: 16875–16883
    Year: 2020
    DOI: 10.1039/D0NR04298F
  • Authors: A. Escobar, N.E. Muzzio, Á. Martínez, A. Abarrategi, E. Bindini, M. Grzelczak, A.V. Bordoni, P.C. Angelomé, S.E. Moya
    Title: Mesoporous Titania Coatings with carboxylated Pores for Complexation and slow Delivery of Strontium for osteogenic Induction
    Journal: Appl. Surf. Sci.
    Volume: 510
    Pages: 145172
    Year: 2020
    DOI: 10.1016/j.apsusc.2019.145172
  • Authors: M.A. Aboudzadeh, A. Iturrospe, A. Arbe, M. Grzelczak, F. Barroso-Bujans
    Title: Cyclic Polyethylene Glycol as Nanoparticle Surface Ligand
    Journal: ACS Macro Lett.
    Volume: 9
    Pages: 1604–1610
    Year: 2020
    DOI: 10.1021/acsmacrolett.0c00730
  • Authors: L.F. Mazzei, A. Martínez, L. Trevisan, D. Rosa-Gastaldo, A. L. Cortajarena, F. Mancin, L. Salassa
    Title: Toward Supramolecular Nanozymes For The Photocatalytic Activation of Pt(IV) Anticancer Prodrugs
    Journal: Chem. Commun.
    Volume: 56
    Pages: 10461-10464
    Year: 2020
    DOI: 10.1039/d0cc03450a
  • Authors: F. Guarra, A. Terenzi, C. Pirker, R. Passannante, D. Baier, E. Zangrando, V. Gómez, T. Biver, C. Gabbiani, W. Berger, J. Llop, L. Salassa
    Title: 124I-Radiolabeling of a Au(III)-NHC Complex for in Vivo Biodistribution Studies
    Journal: Angew. Chem. Int. Ed.
    Volume: 59
    Pages: 17130-17136
    Year: 2020
    DOI: 10.1002/anie.202008046
  • Authors: J. Gurruchaga-Pereda, V. Martínez-Martínez, E. Rezabal, X. Lopez, C. Garino, F. Mancin, A. L. Cortajarena, L. Salassa
    Title: Flavin Bioorthogonal Photocatalysis Toward Platinum Substrates.
    Journal: ACS Catalysis
    Volume: 10
    Pages: 187-196
    Year: 2020
    DOI: 10.1021/acscatal.9b02863