• Authors: S.J. Grabowski
    Title: A–X∙∙∙s Interactions — Halogen Bonds with s-Electrons as the Lewis Base Centre
    Journal: Molecules (Special Issue)
    Volume: 26
    Pages: 5175
    Year: 2021
    DOI: 10.3390/molecules26175175
  • Authors: S.J. Grabowski
    Title: Classification of So-Called Non-Covalent Interactions Based on VSEPR Model
    Journal: Molecules (Special Issue)
    Volume: 26
    Pages: 4939
    Year: 2021
    DOI: 10.3390/molecules26164939
  • Authors: M. Aarabi, S. Gholami, S.J. Grabowski
    Title: Hydrogen and Lithium Bonds—Lewis Acid Units Possessing Multi-Center Covalent Bonds
    Journal: Molecules (Special Issue)
    Volume: 26
    Pages: 6939
    Year: 2021
    DOI: 10.3390/molecules26226939
  • Authors: S. Gholami, M. Aarabi, S.J. Grabowski
    Title: Coexistence of Intra- and Intermolecular Hydrogen Bonds: Salicylic Acid and Salicylamide and Their Thiol Counterparts
    Journal: The Journal of Physical Chemistry A
    Volume: 125
    Pages: 1526-1539
    Year: 2021
    DOI: 10.1021/acs.jpca.0c11183
  • Authors: S.J. Grabowski
    Title: The coordination of beryllium and magnesium centres in half-sandwich and sandwich compounds
    Journal: Journal of Organometallic Chemistry (Special Issue)
    Volume: 948
    Pages: 121906
    Year: 2021
    DOI: 10.1016/j.jorganchem.2021.121906
  • Authors: S.J. Grabowski
    Title: Intramolecular Hydrogen Bond Energy and Its Decomposition — O–H∙∙∙O Interactions
    Journal: Crystals (Special Issue)
    Volume: 11
    Pages: 5
    Year: 2021
    DOI: 10.3390/cryst11010005
  • Authors: M. Rodríguez-Mayorga, I. Mitxelena, F. Bruneval, M. Piris
    Title: Coupling Natural Orbital Functional Theory and Many-Body Perturbation Theory by Using Nondynamically Correlated Canonical Orbitals
    Journal: J. Chem. Theory Comput.
    Volume: 17
    Pages: 7562-7574
    Year: 2021
    DOI: 10.1021/acs.jctc.1c00858
  • Authors: C. Felbek, F. Arrigoni, David de Sancho, A. Jacq-Bailly, R. B. Best, V. Fourmond, L. Bertini, C. Léger
    Title: Mechanism of Hydrogen Sulfide-Dependent Inhibition of FeFe Hydrogenase
    Journal: ACS Catal.
    Volume: 11
    Pages: 15162–15176
    Year: 2021
    DOI: 10.1021/acscatal.1c04838
  • Authors: Mario Piris
    Title: Global Natural Orbital Functional: Towards the Complete Description of the Electron Correlation
    Journal: Phys. Rev. Lett.
    Volume: 127
    Pages: 233001
    Year: 2021
    DOI: 10.1103/PhysRevLett.127.233001
  • Authors: A. Ugartemendia, K. Peeters, P. Ferrari, A. de Cózar, J. M. Mercero, E. Janssens, E. Jimenez-Izal
    Title: Doping platinum with germanium: an efficient way to mitigate the CO poisoning
    Journal: ChemPhysChem.
    Volume: 22
    Pages: 1603-1610
    Year: 2021
    DOI: 10.1002/cphc.202100407
  • Authors: A. J. Gillett, C. Tonnelé,…, D. Casanova, F. Fages, D. Beljonne, R. H. Friend.
    Title: Spontaneous exciton dissociation enables spin state interconversion in delayed fluorescence organic semiconductors
    Journal: Nature Communications
    Volume: 12
    Pages: 6640
    Year: 2021
    DOI: 10.1038/s41467-021-26689-8
  • Authors: T. N. Lewis, C. Tonnelé, W. G. Shuler, Z. A. Kasun, H. Sato, A. J. Berges, J. R. Rodriguez, M. J. Krische, D. Casanova, and C. J. Bardeen
    Title: Chemical Tuning of Exciton versus Charge-Transfer Excited States in Conformationally Restricted Arylene Cages
    Journal: Journal of the American Chemical Society
    Volume: 143
    Pages: 18548–18558
    Year: 2021
    DOI: 10.1021/jacs.1c08176
  • Authors: I. Casademont-Reig, R. Guerrero-Avilés, E. Ramos-Cordoba, M. Torrent-Sucarrat, E. Matito
    Title: How Aromatic are Molecular Nanorings? The Case of a Six-porphyrin nanoring.
    Journal: Angew. Chem. Int. Ed.
    Volume: 60
    Pages: 24080-24088
    Year: 2021
    DOI: 10.1002/anie.202108997
  • Authors: L. Lescos, P. Beaujean, C. Tonnelé, P. Aurel, M. Blanchard-Desce, V. Rodriguez, M. de Wergifosse, B. Champagne, L. Muccioli, F. Castet
    Title: Self-assembling, structure and nonlinear optical properties of fluorescent organic nanoparticles in water
    Journal: Physical Chemistry Chemical Physics
    Volume: 23
    Pages: 23643-23654
    Year: 2021
    DOI: 10.1039/D1CP03741B
  • Authors: Isidore Last, Joshua Jortner, Andreas Heidenreich
    Title: Two-directional collisional energy exchange between electrons and ions in exploding clusters
    Journal: Eur. Phys. J. Spec. Top.
    Year: 2021
    DOI: 10.1140/epjs/s11734-021-00107-y
  • Authors: Andreas Heidenreich, Marcel Mudrich
    Title: Efficient tampering of a coulomb exploding cluster embedded in a hydrogen shell
    Journal: Eur. Phys. J. Spec. Top.
    Year: 2021
    DOI: 10.1140/epjs/s11734-021-00190-1
  • Authors: M. Mansouri, D. Casanova, P. Koval, D. Sánchez-Portal
    Title: GW approximation for open-shell molecules: a first-principles study
    Journal: New Journal of Physics
    Volume: 23
    Pages: 093027
    Year: 2021
    DOI: 10.1088/1367-2630/ac1bf3
  • Authors: C. Naim , F. Castet, E. Matito
    Title: Impact of Van der Waals interactions on structural and nonlinear optical properties of azobenzene switches
    Journal: Phys. Chem. Chem. Phys.
    Volume: 23
    Pages: 21227-21239
    Year: 2021
    DOI: 10.1039/d1cp02500g
  • Authors: V. Postils, F. Ruipérez, D. Casanova
    Title: Mild Open-Shell Character of BODIPY and Its Impact on Singlet and Triplet Excitation Energies
    Journal: Journal of Chemical Theory and Computation
    Volume: 17
    Pages: 5825-5838
    Year: 2021
    DOI: 10.1021/acs.jctc.1c00544
  • Authors: Z. Xu, D. Hean, C. Climent, D. Casanova, M. O. Wolf
    Title: Switching between TADF and RTP: anion-regulated photoluminescence in organic salts and co-crystals
    Journal: Materials Advances
    Volume: 2
    Pages: 5777-5784
    Year: 2021
    DOI: 10.1039/D1MA00314C
  • Authors: J. Zubeltzu, J. M. Matxain, E. Rezabal
    Title: Computational approach to (ZnS)i nanoclusters in ionic liquids
    Journal: Physical Review E
    Volume: 104
    Pages: 024604
    Year: 2021
    DOI: 10.1103/PhysRevE.104.024604
  • Authors: E. Epifanovsky, …, A. Carreras, E. Ramos-Cordoba, D. Casanova,…, A. I. Krylov
    Title: Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
    Journal: The Journal of Chemical Physics
    Volume: 155
    Pages: 084801
    Year: 2021
    DOI: 10.1063/5.0055522
  • Authors: A. M. Ortuño, P. Reiné, S. Resa, L. Álvarez de Cienfuegos, V. Blanco, J. M. Paredes, A. J. Mota, G. Mazzeo, S. Abbate, J. M. Ugalde, V. Mujica, G. Longhi, D. Miguel, J. M. Cuerva
    Title: Extended enantiopure ortho-phenylene ethylene (o-OPE)-based helical systems as scaffolds for supramolecular architectures: a study of chiroptical response and its connection to the CISS effect
    Journal: Org. Chem. Front.
    Year: 2021
    DOI: 10.1039/D1QO00822F
  • Authors: I. Mitxelena, X. López, D. de Sancho
    Title: Markov state models from hierarchical density-based assignment
    Journal: J. Chem. Phys.
    Volume: 155
    Pages: 054102
    Year: 2021
    DOI: 10.1063/5.0056748
  • Authors: Carmen Suay-Corredera, Maria Rosaria Pricolo, Diana Velázquez-Carreras, Divya Pathak, Neha Nandwani, Carolina Pimenta-Lopes, David Sánchez-Ortiz, Iñigo Urrutia-Irazabal, Silvia Vilches, Fernando Dominguez, Giulia Frisso, Lorenzo Monserrat, Pablo García-Pavía, David de Sancho, James A. Spudich, Kathleen M. Ruppel, Elías Herrero-Galán, and Jorge Alegre-Cebollada
    Title: Nanomechanical Phenotypes in Cardiac Myosin-Binding Protein C Mutants That Cause Hypertrophic Cardiomyopathy
    Journal: ACS Nano
    Year: 2021
    Volume: 15
    Pages: 10203 – 10216
    DOI: 10.1021/acsnano.1c02242
  • Authors: A. Diaz-Andres, D. Casanova
    Title: Benzene Excimer and Excited Multimers: Electronic Character, Interaction Nature, and Aromaticity
    Journal: The Journal of Physical Chemistry Letters
    Volume: 12
    Pages: 7400–7408
    Year: 2021
    DOI: 10.1021/acs.jpclett.1c01908
  • Authors: S. Medina Rivero, J. Urieta-Mora, A. Molina-Ontoria, C. Martín-Fuentes, J. I. Urgel, M. Zubiria-Ulacia, V. Lloveras, D. Casanova, J. I. Martínez, J. Veciana, D. Écija, N. Martín, J. Casado
    Title: A Trapezoidal Octacyanoquinoid Acceptor Forms Solution and Surface Products by Antiparallel Shape Fitting with Conformational Dipole Momentum Switch
    Journal: Angewandte Chemie International Edition
    Volume: 60
    Pages: 17887-17892
    Year: 2021
    DOI: 10.1002/anie.202104294
  • Authors: J. Lanuza, A. Sánchez−González, N. A. G. Bandeira, X. Lopez, A. Gil
    Title: Mechanistic Insights into Promoted Hydrolysis of Phosphoester Bonds by MoO2Cl2(DMF)2
    Journal: Inorganic Chemistry
    Volume: 60
    Pages: 11177 – 11191
    Year: 2021
    DOI: 10.1021/acs.inorgchem.1c01088
  • Authors: E. Shaili, M. J. Romero, L. Salassa, J. A. Woods, J. S. Butler, I. Romero-Canelón, G. Clarkson, A. Habtemariam, P. J. Sadler, N. J. Farrer
    Title: Platinum(IV)-azido monocarboxylato complexes are photocytotoxic under irradiation with visible light
    Journal: Dalton Trans.
    Volume: 50
    Pages: 10593 – 10607
    Year: 2021
    DOI: 10.1039/D1DT01730F
  • Authors: G. Salassa, L. Salassa
    Title: Unconventional Approaches in Coordination Chemistry and Organometallic Reactivity
    Journal: ACS Omega
    Volume: 6
    Pages: 7240 – 7247
    Year: 2021
    DOI: 10.1021/acsomega.0c05873
  • Authors: J. Gurruchaga-Pereda, V. Martínez-Martínez, E. Formoso, O. Azpitarte, E. Rezabal, X. Lopez, A. L. Cortajarena, L. Salassa
    Title: Enhancing The Photocatalytic Conversion Of Pt (IV) Substrates By Flavoprotein Engineering
    Journal: The Journal of Physical Chemistry Letters
    Volume: 12
    Pages: 4504 – 4508
    Year: 2021
    DOI: 10.1021/acs.jpclett.1c00802
  • Authors: S.J. Farley, L. Salassa, A. M. Pizarro; P. J. Sadler
    Title: Photoactive platinum(II) azopyridine complexes
    Journal: Photochemistry and Photobiology
    Year: 2021
    DOI: 10.1111/php.13405
  • Authors: J. Vera-Iturriaga, K. G. Madrigal-Carrillo , M. L. Hernández-Pichardo, J. I. Rodríguez-Hernández, E. Jimenez-Izal, J. A. Montoya de la Fuente
    Title: A size-selective method for increasing the performance of Pt supported on tungstated zirconia catalysts for alkane isomerization: a combined experimental and theoretical DFT study
    Journal: New J. Chem.
    Volume: 45
    Pages: 10510 – 10523
    Year: 2021
    DOI: 10.1039/D1NJ01725J
  • Authors: E. Jimenez-Izal, I. Ortiz de Luzuriaga, E. Ramos-Córdoba, J. M. Matxain
    Title: Role of Dispersion Interactions in Endohedral TM@(ZnS)(12) Structures
    Journal: ACS Omega
    Volume: 16
    Pages: 16612 – 16622
    Year: 2021
    DOI: 10.1021/acsomega.1c02016
  • Authors: V. Kachwal, A. Srivastava, S. Thakar, M. Zubiria-Ulacia, D. Gautam, S. Majumder, K. P. Venkatesh, D. Casanova, R. Chowdhury, N. Rath, S. Mukherjee, P. Alemany and I. R. Laskar
    Title: Engineering a light-driven cyanine based molecular rotor to enhance the sensitivity towards a viscous medium
    Journal: Materials Advances
    Volume: 2
    Pages: 4804 – 4813
    Year: 2021
    DOI: 10.1039/D1MA00277E
  • Authors: Jose M. Mercero, Jesus M. Ugalde
    Title: Electronic Structure and Electron Delocalization in Bare and Dressed Boron Pentamer Clusters
    Journal: J. Phys. Chem. A
    Volume: 125
    Pages: 5246 – 5255
    Year: 2021
    DOI: 10.1021/acs.jpca.1c02305
  • Authors: Joanna I. Lachowicz, Debora Todde, Krystsina Aberamchuk, Giacomo Picci, Sergio Murgia, Valeria M. Nurchi, Marcin Klepka, Diana Kalinowska, Gabriele Dalla Torre, Joni Mujika, Xabier Lopez, Claudia Caltagirone
    Title: Kojic acid derivatives as double face ligands for metal and phosphate ions.
    Journal: Journal of Inorganic Biochemistry
    Volume: 222
    Pages: 111520
    Year: 2021
    DOI: 10.1016/j.jinorgbio.2021.111520
  • Authors: S.P. Sitkiewicz, E. Ramos-Cordoba, J.M. Luis, E. Matito
    Title: How many electrons can hold an electride?
    Journal: J. Phys. Chem. A
    Volume: 125
    Pages: 4819 – 4835
    Year: 2021
    DOI: 10.1021/acs.jpca.1c02760
  • Authors: Frederico F. Martins, Ángel Sánchez-González, Jose Lanuza, Haralampos N. Miras, Xabier Lopez, Nuno A. Bandeira, Adrià Gil
    Title: Probing the Catalytically Active Species in POM-Catalysed DNA-Model Hydrolysis
    Journal: Chemistry – A European Journal
    Volume: 27
    Pages: 1 – 9
    Year: 2021
    DOI: 10.1002/chem.202004989
  • Authors: Iker Ortiz de Luzuriaga, Xabier Lopez, Adrià Gil
    Title: Learning to Model G-Quadruplexes: Current Methods and Perspectives
    Journal: Annual Review of Biophysics
    Volume: 50
    Pages: 209 – 243
    Year: 2021
    DOI: 10.1146/annurev-biophys-060320-091827
  • Authors: J. M. Mercero, J. M. Ugalde, M. Piris
    Title: Chemical reactivity studies by the natural orbital functional second-order Møller–Plesset (NOF-MP2) method: water dehydrogenation by the scandium cation.
    Journal: Theoretical Chemistry Accounts
    Volume: 140
    Pages: 74
    Year: 2021
    DOI: 10.1007/s00214-021-02775-4
  • Authors: C. Medina, D. Schomas, N. Rendler, M. Debatin, D. Uhl, A. Ngai, L Ben Ltaief, M. Dumergue, Z. Filus, B. Farkas, R. Flender, L. Haizer, B. Kiss, M. Kurucz, B. Major, S. Toth, F. Stienkemeier, R. Moshammer, T. Pfeifer, S. R. Krishnan, A. Heidenreich, M. Mudrich
    Title: Single-shot electron imaging of dopant-induced nanoplasmas
    Journal: New J. Physics
    Volume: 23
    Pages: 053011
    Year: 2021
    DOI: 10.1088/1367-2630/abf7f9
  • Authors: Maialen Galdeano, Fernando Ruipérez, Jon M. Matxain
    Title: Theoretical Characterization of New Frustrated Lewis Pairs for Responsive Materials
    Journal: Polymers
    Volume: 13
    Pages: 1573
    Year: 2021
    DOI: 10.3390/polym13101573
  • Authors: R. Cranston, M. C. Vebber, N. A. Rice, C. Tonnelé, F. Castet, L. Muccioli, J. L. Brusso, B. H. Lessard
    Title: N-Type Solution-Processed Tin versus Silicon Phthalocyanines: A Comparison of Performance in Organic Thin-Film Transistors and in Organic Photovoltaics
    Journal: ACS Applied Electronic Materials
    Volume: 3
    Pages: 1873–1885
    Year: 2021
    DOI: 10.1021/acsaelm.1c00114
  • Authors: S. Escayola, C. Tonnelé, E. Matito, A. Poater, H. Ottosson, M. Solà, D. Casanova,
    Title: Guidelines for Tuning the Excited State Hückel–Baird Hybrid Aromatic Character of Pro‐Aromatic Quinoidal Compounds
    Journal: Angewandte Chemie International Edition
    Volume: 60
    Pages: 10255-10265
    Year: 2021
    DOI: 10.1002/anie.202100261
  • Authors: Paula Andrade-Sampedro, Jon M. Matxain, Arkaitz Correa
    Title: Pd‐Catalyzed C(sp2)−H Alkoxycarbonylation of Phenethyl‐ and Benzylamines with Chloroformates as CO Surrogates
    Journal: Chemistry: A European Journal
    Volume: 27
    Pages: 5782-5789
    Year: 2021
    DOI: 10.1002/chem.202005338
  • Authors: J. A. Rodríguez, A. Carreras, D. Casanova
    Title: Short-range DFT energy correction to multiconfigurational wave functions for open-shell systems
    Journal: The Journal of Chemical Physics
    Volume: 154
    Pages: 124116
    Year: 2021
    DOI: 10.1063/5.0046404
  • Authors: M. E. Sandoval-Salinas, D. Casanova
    Title: The doubly excited state in singlet fission
    Journal: ChemPhotoChem
    Volume: 5
    Pages: 282-293
    Year: 2021
    DOI: 10.1002/cptc.202000211
  • Authors: Y. Huang, I. A. Buyanova, C. Phansa, M. E. Sandoval-Salinas, D. Casanova, W. K. Myers, N. C. Greenham, A. Rao, Akshay, W. M. Chen, Y. Puttisong
    Title: Competition between triplet pair formation and excimer-like recombination controls singlet fission yield
    Journal: Cell Reports Physical Science
    Volume: 2
    Pages: 2666-3864
    Year: 2021
    DOI: 10.1016/j.xcrp.2021.100339
  • Authors: J. F. Huan-Lew-Yee, M. Piris, J. M. del Campo
    Title: Resolution of the identity approximation applied to PNOF correlation calculations
    Journal: Journal of Chemical Physics
    Volume: 154
    Pages: 064102
    Year: 2021
    DOI: 10.1063/5.0036404
  • Authors: R. Quintero-Monsebaiz, L. I. Perea-Ramírez, M. Piris, A. Vela
    Title: Spectroscopic properties of open shell diatomic molecules using Piris Natural Orbital Functionals
    Journal: Physical Chemistry Chemical Physics
    Volume: 23
    Pages: 2953-2963
    Year: 2021
    DOI: 10.1039/D0CP05430E
  • Authors: R. R. Cranston, M. C. Vebber, J. F. Berbigier, N. A. Rice, C. Tonnelé, Z. J. Comeau, N. T. Boileau, J. L. Brusso, A. J. Shuhendler, F. Castet, L. Muccioli, T. L. Kelly, B. H. Lessard
    Title: Thin-film engineering of solution-processable n-type silicon phthalocyanines for organic thin-film transistors
    Journal: ACS Applied Materials & Interfaces
    Volume: 13
    Pages: 1008-1020
    Year: 2021
    DOI: 10.1021/ACSAMI.0C17657
  • Authors: B. King, O. A. Melville, N. A. Rice, S. Kashani, C. Tonnelé, H. Raboui, S. Swaraj, T. M. Grant, T. McAfee, T. P. Bender, H. Ade, F., L. Muccioli, B. H. Lessard
    Title: Silicon phthalocyanines for n-type organic thin-film transistors: development of structure-property relationships
    Journal: ACS Applied Electronic Materials
    Volume: 3
    Pages: 325-336
    Year: 2021
    DOI: 10.1021/ACSAELM.0C00871
  • Authors: Z. Xu, C. Climent, C.M. Brown, D. Hean, C.J. Bardeen, D. Casanova, M.O. Wolf
    Title: Controlling ultralong room temperature phosphorescence in organic compounds with sulfur oxidation state
    Journal: Chemical Science
    Volume: 12
    Pages: 188-195
    Year: 2021
    DOI: 10.1039/D0SC04715E
  • Authors: M. Piris, I. Mitxelena
    Title: DoNOF: An open-source implementation of natural-orbital-functional-based methods for quantum chemistry
    Journal: Computer Physics Communications
    Volume: 259
    Pages: 107651
    Year: 2021
    DOI: 10.1016/j.cpc.2020.107651
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