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    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
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  • 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
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  • 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
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    Year: 2021
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  • 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
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  • 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.
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  • 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
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  • 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
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  • 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
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  • 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
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    Year: 2021
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  • 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
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    Title: Markov state models from hierarchical density-based assignment
    Journal: J. Chem. Phys.
    Volume: 155
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  • 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
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    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
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    Year: 2021
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  • 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
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    Year: 2021
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  • 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
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    Year: 2021
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  • 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
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  • Authors: G. Salassa, L. Salassa
    Title: Unconventional Approaches in Coordination Chemistry and Organometallic Reactivity
    Journal: ACS Omega
    Volume: 6
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    Year: 2021
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    Title: Enhancing The Photocatalytic Conversion Of Pt (IV) Substrates By Flavoprotein Engineering
    Journal: The Journal of Physical Chemistry Letters
    Volume: 12
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    Title: Photoactive platinum(II) azopyridine complexes
    Journal: Photochemistry and Photobiology
    Year: 2021
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    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
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    Title: Role of Dispersion Interactions in Endohedral TM@(ZnS)(12) Structures
    Journal: ACS Omega
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  • 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
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    Title: Electronic Structure and Electron Delocalization in Bare and Dressed Boron Pentamer Clusters
    Journal: J. Phys. Chem. A
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    Title: Kojic acid derivatives as double face ligands for metal and phosphate ions.
    Journal: Journal of Inorganic Biochemistry
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    Title: How many electrons can hold an electride?
    Journal: J. Phys. Chem. A
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    Title: Probing the Catalytically Active Species in POM-Catalysed DNA-Model Hydrolysis
    Journal: Chemistry – A European Journal
    Volume: 27
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  • Authors: Iker Ortiz de Luzuriaga, Xabier Lopez, Adrià Gil
    Title: Learning to Model G-Quadruplexes: Current Methods and Perspectives
    Journal: Annual Review of Biophysics
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    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
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    Title: Single-shot electron imaging of dopant-induced nanoplasmas
    Journal: New J. Physics
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    Title: Theoretical Characterization of New Frustrated Lewis Pairs for Responsive Materials
    Journal: Polymers
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    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
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    Title: Guidelines for Tuning the Excited State Hückel–Baird Hybrid Aromatic Character of Pro‐Aromatic Quinoidal Compounds
    Journal: Angewandte Chemie International Edition
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    Title: Pd‐Catalyzed C(sp2)−H Alkoxycarbonylation of Phenethyl‐ and Benzylamines with Chloroformates as CO Surrogates
    Journal: Chemistry: A European Journal
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    Year: 2021
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  • 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
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    Title: The doubly excited state in singlet fission
    Journal: ChemPhotoChem
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  • 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
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    Title: Resolution of the identity approximation applied to PNOF correlation calculations
    Journal: Journal of Chemical Physics
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    Title: Spectroscopic properties of open shell diatomic molecules using Piris Natural Orbital Functionals
    Journal: Physical Chemistry Chemical Physics
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    Year: 2021
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  • 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
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    Title: Silicon phthalocyanines for n-type organic thin-film transistors: development of structure-property relationships
    Journal: ACS Applied Electronic Materials
    Volume: 3
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  • 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
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  • Authors: M. Piris, I. Mitxelena
    Title: DoNOF: An open-source implementation of natural-orbital-functional-based methods for quantum chemistry
    Journal: Computer Physics Communications
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