Buscador de publicaciones

Buscar resultados

7139 results: 7096 articles and 43 books or book chapters

1. 1901 O-2 on Ag(110): A puzzle for exchange-correlation functionals
   I. Loncaric, M. Alducin, and J. Inaki Juaristi
   Chem. Phys. 554, 111424 (2022).
2. 1902 Light-driven reduction of aromatic olefins in aqueous media catalysed by aminopyridine cobalt complexes
   C. Casadevall, D. Pascual, J. Aragon, A. Call, A. Casitas, I. Casademont-Reig, and J. Lloret-Fillol
   Chem. Sci. 13, 4270 (2022).
3. 1903 Metal substrate catalysis in the confined space for platinum drug delivery
   S. Velasco-Lozano, S. Alonso-de Castro, C. Sanchez-Cano, I. Benitez-Mateos, F. Lopez-Gallego, and L. Salassa
   Chem. Sci. 13, 59 (2022).
4. 1904 Conceptual density functional theory under pressure: Part I. XP-PCM method applied to atoms
   J. Eeckhoudt, T. Bettens, P. Geerlings, R. Cammi, B. Chen, M. Alonso, and F. De Proft
   Chem. Sci. 13, 9329 (2022).
5. 1905 Unparalleled selectivity and electronic structure of heterometallic [LnLn ` Ln] molecules as 3-qubit quantum gates
   D. Maniaki, D. Garay-Ruiz, L. A. Barrios, D. O. T. A. Martins, D. Aguila, F. Tuna, D. Reta, O. Roubeau, C. Bo, and G. Aromi
   Chem. Sci. 13, 5574 (2022).
6. 1906 Enhancing Dual-State Emission in Maleimide Fluorophores through Fluorocarbon Functionalisation
   M. Pervez, A. K. Pearce, J. T. Husband, L. Male, M. Torrent-Sucarrat, and R. K. O'Reilly
   Chem.-Eur. J. 28, e202201877 (2022).
7. 1907 High-Pressure Reaction Profiles and Activation Volumes of 1,3-Cyclohexadiene Dimerizations Computed by the Extreme Pressure-Polarizable Continuum Model (XP-PCM)
   B. Chen, K. N. Houk, and R. Cammi
   Chem.-Eur. J. 28, e202200246 (2022).
8. 1908 Theory of Exciton Dynamics in Thermally Activated Delayed Fluorescence
   A. Carreras, and D. Casanova
   ChemPhotoChem 6, e202200066 (2022).
9. 1909 Experiment and Theory Clarify: Sc+ Receives One Oxygen Atom from SO2 to Form ScO+, which Proves to be a Catalyst for the Hidden Oxygen-Exchange with SO2
   J. M. Mercero, E. Rezabal, J. M. Ugalde, T. Weiske, and J. Li
   ChemPhysChem 23, e202100773 (2022).
10. 1910 Diastereoselectivity on Intramolecular Alder-ene Reaction of 1,6-Dienes
    A. de Cozar
    ChemPhysChem 23, e202200377 (2022).
11. 1911 Proton and Lithium Cations Linked to pi-Electron and sigma-Electron Systems: Are Such Interactions beyond or within the Definition of Hydrogen/Lithium Bond?
    S. Gholami, M. Aarabi, and S. J. Grabowski
    ChemPhysChem 23, e202200273 (2022).
12. 1912 Ultimate speed limits to the growth of operator complexity
    N. Hornedal, N. Carabba, A. S. Matsoukas-Roubeas, and A. del Campo
    Commun. Phys. 5, 207 (2022).
13. 1913 Kibble-Zurek mechanism for nonequilibrium phase transitions in driven systems with quenched disorder
    C. J. O. Reichhardt, A. del Campo, and C. Reichhardt
    Commun. Phys. 5, 173 (2022).
14. 1914 First principles calculations of the inorganic halide perovskite RbSnBr3: Optical and thermoelectric properties of its three phases
    S. Bouchikhi, K. Benyahia, R. Mehyaoui, and A. Touia
    Comput. Condens. Matter 33, e00761 (2022).
15. 1915 IrRep: Symmetry eigenvalues and irreducible representations of ab initioband structures
    M. Iraola, J. L. Manes, B. Bradlyn, M. K. Horton, T. Neupert, M. G. Vergniory, and S. S. Tsirkin
    Comput. Phys. Commun. 272, 108226 (2022).
16. 1916 Impact of Charge-Resonance Excitations on CT-Mediated J-Type Aggregationin Singlet and Triplet Exciton States of Perylene Di-Imide Aggregates: ATDDFT Investigation
    Y. Dai, M. Zubiria-Ulacia, D. Casanova, and F. Negri
    Computation 10, 18 (2022).
17. 1917 pi-Hole Tetrel Bonds-Lewis Acid Properties of Metallylenes
    S. J. Grabowski
    Crystals 12, 112 (2022).
18. 1918 Ni(i)-TPA stabilization by hydrogen bond formation on the second coordination sphere: a DFT characterization
    S. Posada-Perez, S. Escayola, J. Poater, M. Sola, and A. Poater
    Dalton Trans. 51, 12585 (2022).
19. 1919 Slow magnetic relaxation in Fe(II) m-terphenyl complexes
    A. J. Valentine, A. M. Geer, T. J. Blundell, W. Tovey, M. J. Cliffe, E. S. Davies, S. P. Argent, W. Lewis, J. McMaster, L. J. Taylor, D. Reta, and D. L. Kays
    Dalton Trans. 51, 18118 (2022).
20. 1920 Study of the DNA binding mechanism and in vitro activity against cancercells of iron(iii) and aluminium(iii) kojic acid derivative complexes
    I. Lachowicz, A. Mateddu, P. Coni, C. Caltagirone, S. Murgia, D. Gibson, G. dalla Torre, X. Lopez, F. Meloni, and G. Pichiri
    Dalton Trans. 51, 6254 (2022).