-
Authors: W. Su, S. Pan, X. Sun, S. Wang, L. Zhao, G. Frenking, C. Zhu
Title: Double Dative Bond Between Divalent Carbon(0) and Uranium
Journal: Nature Commun.
Volume: 9
Pages: 4997
Year: 2018
DOI: 10.1038/s41467-018-07377-6
-
Authors: C. Foroutan-Nejad, M. Straka, I. Fernández, G. Frenking
Title: Buckyball Difluoride F2–@C60+; a Single-Molecule Crystal
Journal: Angew. Chem.
Volume: 130
Pages: 14127
Year: 2018
DOI: 10.1002/ange.201809699
-
Authors: C. Foroutan-Nejad, M. Straka, I. Fernández, G. Frenking
Title: Buckyball Difluoride F2–@C60+; a Single-Molecule Crystal
Journal: Angew. Chem. Int. Ed.
Volume: 57
Pages: 13931
Year: 2018
DOI: 10.1002/anie.201809699
-
Authors: G. Wang, L. Pecher, G. Frenking, H. V. R. Dias
Title: Vinyltrifluoroborate complexes of silver supported by N-heterocyclic carbenes
Journal: Eur. J. Inorg. Chem.
Volume: 37
Pages: 4142-4152
Year: 2018
DOI: 10.1002/ejic.201800899
-
Authors: L. Zhao, M. von Hopffgarten, D. M. Andrada, G. Frenking
Title: Energy decomposition analysis
Journal: WIREs Comput. Mol. Sci.
Volume: 8
Pages: e1345
Year: 2018
DOI: 10.1002/wcms.1345
-
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
Pages: 11147–11154
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
Carrier relaxation in lead halide perovskite
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
Pages: 1801771- 1801779
Year: 2018
DOI: 10.1002/smll.201801771
- 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
DOI: 10.1002/cphc.201800329
- 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
DOI: 10.1039/c8dt01341a
- 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
Pages: 022504
Year: 2018
DOI: 10.1103/PhysRevA.98.022504
- Authors: D. Casanova
Title: Theoretical Modeling of Singlet Fission
Journal: Chemical Reviews
Volume: 118
Pages: 7164-7207
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.
Volume: 24
Pages: 9853-9859
Year: 2018
DOI: 10.1002/chem.201800878
- 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
Volume: 9
Pages: 2758 (1-11)
Year: 2018
DOI: 10.1038/s41467-018-05107-6
- 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
DOI: 10.1002/cphc.201800085
- 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
Volume: 148
Pages: 214107
Year: 2018
DOI: 10.1063/1.5020294
- 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
DOI: 10.1039/C8CP02962H
- 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
DOI: 10.1021/acs.jpcc.8b03118
- Authors: I. Mitxelena, M. Rodríguez-Mayorga, M. Piris
Title: Phase Dilemma in Natural Orbital Functional Theory from the N-representability Perspective
Journal: Eur. Phys. J. B
Volume: 91
Pages: 109
Year: 2018
DOI: 10.1140/epjb/e2018-90078-8
- 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
DOI: 10.1021/acs.jpcb.7b12450
- 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
Journal: Polymer
Volume: 145
Pages: 127-136
Year: 2018
DOI: 10.1016/j.polymer.2018.04.076
- 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
Volume: 4
Pages: 1-10
Year: 2018
DOI: 10.1016/j.chempr.2018.03.020
- 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?
Journal: Phys. Chem. Chem. Phys.
Volume: 20
Pages: 12323
Year: 2018
DOI: 10.1039/c8cp91727b
- 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
DOI: 10.1146/annurev-physchem-050317-014216
- 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
Volume: 12
Pages: 2211-2221
Year: 2018
DOI: 10.1021/acsnano.7b09011
- 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
Volume: 18
Pages: 2358-2364
Year: 2018
DOI: 10.1021/acs.nanolett.7b05297
- Authors: Ryan C. Fortenberry, Carlie M. Novak, Joshua P. Layfield, Eduard Matito and Timothy J. Lee
Title: Overcoming the Failure of Correlation for Out-of-Plane Motions in a Simple Aromatic: Rovibrational Quantum Chemical Analysis of c-C3H2
Journal: J. Chem. Theory Comput.
Volume: 14
Pages: 2155-2164
Year: 2018
DOI: 10.1021/acs.jctc.8b00164
- Authors: David Casanova
Title: Short-range density functional correlation within the restricted active space CI method
Journal: The Journal of Chemical Physics
Volume: 148
Pages: 124118
Year: 2018
DOI: 10.1063/1.5018895
- 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
Journal: Chemical Science
Volume: 9
Pages: 3395-3400
Year: 2018
DOI: 10.1039/C7SC05493A
- 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
Journal: Journal of Inorganic Biochemistry
Volume: 181
Pages: 111-116
Year: 2018
DOI: 10.1016/j.jinorgbio.2017.10.014
- 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
Volume: 7
Pages: 248-255
Year: 2018
DOI: 10.1002/open.201800003
- Authors: S. J. Grabowski
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
DOI: 10.1007/s00894-017-3569-4
- Authors: I. Mitxelena, M. Piris
Title: Analytic second-order energy derivatives in natural orbital functional theory
Journal: Journal of Mathematical Chemistry
Volume: 56
Pages: 1445-1455
Year: 2018
DOI: 10.1007/s10910-018-0870-0
- 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)
Journal: Journal of Physics: Condensed Matter
Volume: 30
Pages: 089501
Year: 2018
DOI: 10.1088/1361-648X/aaa659
- 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
Journal: Physical Chemistry Chemical Physics
Volume: 20
Pages: 7112-7124
Year: 2018
DOI: 10.1039/C8CP00135A
- 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
Volume: 83
Pages: 2779-2787
Year: 2018
DOI: 10.1021/acs.joc.7b03248
- 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
DOI: 10.1021/acs.jpca.7b12556
- 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
DOI: 10.1002/anie.201709515
- 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
DOI: 10.1002/anie.201712104
- 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
DOI: 10.1021/acs.nanolett.7b03150
- 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
Journal: Physical Chemistry Chemical Physics
Volume: 20
Pages: 2787-2796
Year: 2018
DOI: 10.1002/anie.201712104
- 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
