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    Title: Double Dative Bond Between Divalent Carbon(0) and Uranium
    Journal: Nature Commun.
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    Title: Buckyball Difluoride F2–@C60+; a Single-Molecule Crystal
    Journal: Angew. Chem.
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    Year: 2018
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  • Authors: C. Foroutan-Nejad, M. Straka, I. Fernández, G. Frenking
    Title: Buckyball Difluoride F2–@C60+; a Single-Molecule Crystal
    Journal: Angew. Chem. Int. Ed.
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    Title: Vinyltrifluoroborate complexes of silver supported by N-heterocyclic carbenes
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    Volume: 37
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    Year: 2018
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    Title: Energy decomposition analysis
    Journal: WIREs Comput. Mol. Sci.
    Volume: 8
    Pages: e1345
    Year: 2018
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  • Authors: David De Sancho, Jörg Schönfelder, Robert B. Best , Raul Perez-Jimenez, and Victor Muñoz
    Title: Instrumental Effects in the Dynamics of an Ultrafast Folding Protein under Mechanical Force
    Journal: J. Phys. Chem. B
    Volume: 122
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    Year: 2018
    DOI: 10.1021/acs.jpcb.8b05975
  • Authors: L. V. Duong, E. Matito, M. Solà, H. Behzadi, M. J. Momenie, and M. T. Nguyen
    Title: The Electronic Structure and Stability of Germanium Tubes Ge30H12 and Ge33H12
    Journal: Phys. Chem. Chem. Phys.
    Volume: 20
    Pages: 23467-23479
    Year: 2018
    DOI: 10.1039/c8cp03737j
  • Authors: S. J. Grabowski
    Title: Magnesium Bonds: From Divalent Mg Centres to Trigonal and Tetrahedral Coordination
    Journal: ChemistrySelect
    Volume: 3
    Pages: 3147–3154
    Year: 2018
    DOI: 10.1002/slct.201703137
  • Authors: S. J. Grabowski
    Title: Coordination of Be and Mg Centres by HCN Ligands – Be…N and Mg…N Interactions
    Journal: ChemPhysChem
    Volume: 19
    Pages: 1830–1840
    Year: 2018
    DOI: 10.1002/cphc.201800274
  • Authors: S. J. Grabowski
    Title: Tetrel Bonds with – Electrons Acting as Lewis Bases—Theoretical Results and Experimental Evidences
    Journal: Molecules
    Volume: 23
    Pages: 1183
    Year: 2018
    DOI: 10.3390/molecules23051183
  • Authors: Jose I. Santos, Iván Rivilla, Fernando P. Cossío, Jon M. Matxain, Marek Grzelczak, Shobeir K. S. Mazinani, Jesus M. Ugalde, and Vladimiro Mujica
    Title: Chirality-Induced Electron Spin Polarization and Enantiospecific Response in Solid-State Cross-Polarization Nuclear Magnetic Resonance
    Journal: ACS Nano
    Volume: 12
    Pages: 11426–11433
    Year: 2018
    DOI: 10.1021/acsnano.8b06467
  • Authors: Michael Kelbg, Andreas Heidenreich, Lev Kazak, Michael Zabel, Bennet Krebs, Karl-Heinz Meiwes-Broer, and Josef Tiggesbäumker
    Title: Comparison of Electron and Ion Emission from Xenon Cluster-Induced Ignition of Helium Nanodroplets
    Journal: The Journal of Physical Chemistry A
    Volume: 122
    Pages: 8107-8113
    Year: 2018
    DOI: 10.1021/acs.jpca.8b06673
  • Authors: W. Li, J. Tang, D. Casanova, O. V. Prezhdo
    Title: Time-domain ab initio analysis rationalizes the unusual temperature dependence of charger
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    Journal: ACS Energy Letters
    Volume: 3
    Pages: 2713-2720
    Year: 2018
    DOI: 10.1021/acsenergylett.8b01608
  • Authors: Iker León, Fernando Ruipérez, Jesus M. Ugalde, Lai-Sheng Wang
    Title: Probing the structures and bonding of auropolyynes, Au-(C C)-Au- (n=1-3), using high-resolution photoelectron imaging
    Journal: Journal of Chemical Physics
    Volume: 149
    Pages: 144307
    Year: 2018
    DOI: 10.1063/1.5040336
  • Authors: Lorenzo Vallan, Esteban P. Urriolabeitia, Fernando Ruipérez, Jon M. Matxain, Ruben Canton-Vitoria, Nikos Tagmatarchis, Ana M. Benito, Wolfgang K. Maser
    Title: Supramolecular-Enhanced Charge Transfer within Entangled Polyamide Chains as the Origin of the Universal Blue Fluorescence of Polymer Carbon Dots
    Journal: Journal of the American Chemical Society
    Volume: 140
    Pages: 12862-12869
    Year: 2018
    DOI: 10.1021/jacs.8b06051
  • Authors: O. Uranga-Barandiaran, M. Catherin, E. Zaboroba, A. D’Aléo, F. Fages, F. Castet, D. Casanova
    Title: Optical Properties of Quadrupolar and Bi-Quadrupolar Dyes: Intra and Inter Chromophoric Interactions
    Journal: Physical Chemistry Chemical Physics
    Volume: 20
    Pages: 24623-24632
    Year: 2018
    DOI: 10.1039/C8CP05048A
  • Authors: Jörg Schönfelder, David De Sancho, Ronen Berkovich, Robert B. Best, Victor Muñoz, Raul Perez-Jimenez
    Title: Reversible two-state folding of the ultrafast protein gpW under mechanical force
    Journal: Communications Chemistry
    Volume:1
    Pages: 59
    Year: 2018
    DOI: 10.1038/s42004-018-0060-9
  • Authors: Ondrej Dyck, Songkil Kim, Elisa Jimenez-Izal, Anastassia N. Alexandrova, Sergei V. Kalinin, Stephen Jesse
    Title: Building Structures Atom-by-Atom via Electron Beam Manipulation
    Journal: Small
    Volume: 14
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    Year: 2018
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  • Authors: D. Yuan, S. Medina, P. Mayorga, L. Ren, M. E. Sandoval-Salinas, S. J. Grabowski, D. Casanova, X. Zhu, J. Casado
    Title: Thieno[3,4-c]pyrrole-4,6-dione Oligothiophenes Have Two Crossed Paths for Electron Delocalization
    Journal: Chemistry A European Journal
    Volume: 24
    Pages: 13523-13534
    Year: 2018
    DOI: 10.1002/chem.201801880
  • Authors: E. Jimenez-Izal, H. Zhai, J.-Y. Liu, A. N. Alexandrova
    Title: Nanoalloying MgO-Deposited Pt Clusters with Si for Controlling the Selectivity of Alkane Dehydrogenation
    Journal: ACS Catalysis
    Volume: 8
    Pages: 8346-8356
    Year: 2018
    DOI: 10.1021/acscatal.8b02443
  • Authors: D. López-Caballeira, D. Casanova, F. Ruipérez
    Title: Potential use of squarates and croconates as singlet fission sensitizers
    Journal: ChemPhysChem
    Volume: 19
    Pages: 2224-2233
    Year: 2018
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    • Authors: G. Dalla Torre, J. I. Mujika, E. Formoso, E. Matito, M. J. Ramos, X. Lopez
      Title: Tuning the affinity of catechols and salicylic acids towards Al( III ): characterization of Al–chelator interactions
      Journal: Dalton Trans.
      Volume: 47
      Pages: 9592-9607
      Year: 2018
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    • Authors: M. Piris
      Title: Dynamic electron-correlation energy in the NOF-MP2 method from the orbital-invariant perturbation theory
      Journal: Physical Review A
      Volume: 98
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      Year: 2018
      DOI: 10.1103/PhysRevA.98.022504
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      Title: Theoretical Modeling of Singlet Fission
      Journal: Chemical Reviews
      Volume: 118
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      Year: 2018
      DOI: 10.1021/acs.chemrev.7b00601
      • Authors: Ouissam El Bakouri, Verònica Postils, Marc Garcia-Borràs, Miquel Duran, Josep M. Luis, Simone Calvello, Alessandro Soncini, Eduard Matito, Ferran Feixas, Miquel Solà
        Title: Metal Cluster Electrides: A New Type of Molecular Electrides with Delocalised Polyattractor Character.
        Journal: Chem. Eur. J.
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        Year: 2018
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      • Authors: Alvaro Alonso-Caballero, Jörg Schönfelder, Simon Poly, Fabiano Corsetti, David De Sancho, Emilio Artacho & Raul Perez-Jimenez
        Title: Mechanical architecture and folding of E. coli type 1 pilus domains
        Journal: Nature Communications
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        Year: 2018
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        • Authors: S. Medina, P. Mayorga, M. E. Sandoval-Salinas, T. Li, F. J. Ramírez, D. Casanova, X. Wang, J. Casado
          Title: Isomerism, Diradical Signature, and Raman spectroscopy: underlying connections in diamino oligophenyl diction
          Journal: ChemPhysChem
          Volume: 19
          Pages: 1465-1470
          Year: 2018
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        • Authors: Manuel Dibak, Mauricio J. del Razo, David De Sancho, Christof Schütte and Frank Noé
          Title: MSM/RD: Coupling Markov state models of molecular kinetics with reaction-diffusion simulations
          Journal: The Journal of Chemical Physics
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        • Authors: J. I. Mujika, G. Dalla Torre, X. Lopez
          Title: “Aluminum and Fenton reaction: how can the reaction be modulated by speciation? A computational study using citrate as a test case”
          Journal: Phys. Chem. Chem. Phys.
          Volume: 20
          Pages: 16256-16265
          Year: 2018
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        • Authors: Ivan Popov, Elisa Jimenez-Izal, Anastassia N. Alexandrova, Alexander I. Boldyrev
          Title: Multicenter Bonding Effects in Oxygen Vacancy in the Bulk and on the Surface of MgO
          Journal: J. Phys. Chem. C
          Volume: 122
          Pages: 11933-11937
          Year: 2018
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        • Authors: I. Mitxelena, M. Rodríguez-Mayorga, M. Piris
          Title: Phase Dilemma in Natural Orbital Functional Theory from the N-representability Perspective
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        • Authors: Jon Uranga, Jon I. Mujika, Rafael Grande-Aztatzi, Jon M. Matxain
          Title: Oxidation of Acid, Base, and Amide Side-Chain Amino Acid Derivatives via Hydroxyl Radical
          Journal: Journal of Physical Chemistry B
          Volume: 122
          Pages: 4956-4971
          Year: 2018
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        • Authors: Ainara Erice, Alaitz Ruiz de Luzuriag, Jon M. Matxain, Fernando Ruipérez, José M. Asua, Hans-J. Grande, Alaitz Rekondo
          Title: Reprocessable and recyclable crosslinked poly(urea-urethane)s based on dynamic amine/urea exchange
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        • Authors: C. Liu, M. E. Sandoval-Salinas, Y. Hong, T. Y. Gopalakrishna, H. Phan, N. Aratani, T. S. Herng, J. Ding, H. Yamada, D. Kim, D. Casanova, J. Wu
          Title: Macrocyclic Polyradicaloids with Unusual Super-ring Structure and Global Aromaticity
          Journal: Chem
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        • Authors: Rafael Grande-Aztatzi, Jose M. Mercero and Jesus M. Ugalde
          Title: Correction: The stability of biradicaloid versus closed-shell [E(μ-XR)]2 (E = P, As; X = N, P, As) rings. Does aromaticity play a role?
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        • Authors: Elisa Jimenez-Izal, Anastassia N. Alexandrova
          Title: Computational Design of Clusters for Catalysis
          Journal: Annual Review of Physical Chemistry
          Volume: 69
          Pages: 377-400
          Year: 2018
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        • Authors: J. C. Thomas, D. P. Goronzy, A. C. Serino, H. S. Auluck, O. R. Irving, E. Jimenez-Izal, P. Sautet, A. N. Alexandrova, T. Base, P. S. Weiss
          Title: Acid-Base Control of Valency within Carbonedithiol Self-Assembled Monolayers: Molecules do Can-Can
          Journal: ACS Nano
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          Year: 2018
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        • Authors: T. Neuman, R. Esteban, D. Casanova, F. J. García-Vidal, J. Aizpurua
          Title: Coupling of Molecular Emitters and Plasmonic Cavities beyond the Point-Dipole Approximation
          Journal: Nano Letters
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          Title: Overcoming the Failure of Correlation for Out-of-Plane Motions in a Simple Aromatic: Rovibrational Quantum Chemical Analysis of c-C3H2
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          Title: Short-range density functional correlation within the restricted active space CI method
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        • Authors: Jian Wang, Gakhyun Kim, María Eugenia Sandoval-Salinas, Hoa Phan, Tullimilli Y. Gopalakrishna, Xuefeng Lu, David Casanova, Dongho Kim and Jishan Wu
          Title: Stable 2D anti-ferromagnetically coupled fluorenyl radical dendrons
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          Year: 2018
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        • Authors: Jon I. Mujika, Gabriele Dalla Torre, Elena Formoso, Rafael Grande-Aztatzi, Slawomir J. Grabowski, Christopher Exley, Xabier Lopez
          Title: Aluminum’s preferential binding site in proteins: sidechain of amino acids versus backbone interactions
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        • Authors: Fernando Ruipérez, Maialen Galdeano, Ekiñe Gimenez, Jon M. Matxain
          Title: Sulfenamides as Building Blocks for Efficient Disulfide-Based Self-Healing Materials. A Quantum Chemical Study
          Journal: ChemistryOpen
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          Pages: 248-255
          Year: 2018
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          Title: Hydrogen bonds and other interactions as a response to protect doublet/octet electron structure
          Journal: Journal of Molecular Modeling
          Volume: 24
          Pages: 38
          Year: 2018
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        • Authors: I. Mitxelena, M. Piris
          Title: Analytic second-order energy derivatives in natural orbital functional theory
          Journal: Journal of Mathematical Chemistry
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          Pages: 1445-1455
          Year: 2018
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        • Authors: I. Mitxelena, M. Piris, M. Rodríguez-Mayorga
          Title: Corrigendum: On the performance of natural orbital functional approximations in the Hubbard model (2017 J. Phys.: Condens. Matter 29 425602)
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        • Authors: A. Perez-Guardiola, M. E. Sandoval-Salinas, D. Casanova, E. San Fabián, A. J. José Pérez-Jiménez, J. C. Sancho-Garcia
          Title: The Role of Topology in Organic Molecules: Origin and Comparison of the Radical Character in Linear and Cyclic Oligoacenes and Related Oligomers
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          Volume: 20
          Pages: 7112-7124
          Year: 2018
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        • Authors: J. Pastor, E. Rezabal, A. Voituriez, J. F. Betzer, A. Marinetti, G. Frison
          Title: Revised theoretical model on enantiocontrol in phosphoric acid catalyzed H-transfer hydrogenation of quinoline
          Journal: The Journal of Organic Chemistry
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          Pages: 2779-2787
          Year: 2018
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        • Authors: M. Rodríguez-Mayorga, M. Via-Nadal, M. Solà, J. M. Ugalde, X. Lopez, E. Matito
          Title: Electron-Pair Distribution in Chemical Bond Formation
          Journal: Journal of Physical Chemistry A
          Volume: 122
          Pages: 1916–1923
          Year: 2018
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        • Authors: H. Braunschweig, R. D. Dewhurst, J. O. C. Jimenez-Halla, E. Matito, J. H. Muessig
          Title: Transition Metal pi-Ligation of a Tetrahalodiborane
          Journal: Angewandte Chemie International Edition
          Volume: 57
          Pages: 412-416
          Year: 2018
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        • Authors: Q. Zhang, H. Ye, G. Liu, S. Liu, D. Casanova, X. Ye, X. Tao, Q. Xiong
          Title: Molecular barrier enhanced aromatic fluorophores in co-crystals with unity quantum efficiency
          Journal: Angewandte Chemie International Edition
          Volume: 57
          Pages: 1928–1932
          Year: 2018
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        • Authors: S. Pal, D. Casanova, O. V. Prezhdo
          Title: Effect of Aspect Ratio on Multiparticle Auger Recombination in Single-Walled Carbon Nanotubes: Time Domain Atomistic Simulation
          Journal: Nano Letters
          Volume: 18
          Pages: 58–63
          Year: 2018
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        • Authors: I. Casademont-Reig, T. Woller, J. Contreras-García, M. Alonso, M. Torrent-Sucarrat, E. Matito
          Title: New Electron Delocalization Tools to Describe the Aromaticity in Porphyrinoids
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          Volume: 20
          Pages: 2787-2796
          Year: 2018
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        • Authors: S. J. Grabowski
          Title: Two faces of triel bonds in boron trihalide complexes
          Journal: Journal of Computational Chemistry
          Volume: 39
          Pages: 472–480
          Year: 2018
          DOI:  10.1002/jcc.25056
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