Buscador de publicaciones

Buscar resultados

6526 results: 6486 articles and 40 books or book chapters

1. 1281 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).
2. 1282 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).
3. 1283 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).
4. 1284 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).
5. 1285 Theory of Exciton Dynamics in Thermally Activated Delayed Fluorescence
   A. Carreras, and D. Casanova
   ChemPhotoChem 6, e202200066 (2022).
6. 1286 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).
7. 1287 Diastereoselectivity on Intramolecular Alder-ene Reaction of 1,6-Dienes
   A. de Cozar
   ChemPhysChem 23, e202200377 (2022).
8. 1288 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).
9. 1289 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).
10. 1290 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).
11. 1291 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).
12. 1292 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).
13. 1293 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).
14. 1294 pi-Hole Tetrel Bonds-Lewis Acid Properties of Metallylenes
    S. J. Grabowski
    Crystals 12, 112 (2022).
15. 1295 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).
16. 1296 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).
17. 1297 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).
18. 1298 Optoelectronic properties of a self-assembling rigidly-linked BF2-curcuminoid bichromophore
    C. Tonnele, M. Catherin, M. Giorgi, G. Canard, D. Casanova, F. Castet, E. Zaborova, and F. Fages
    Dyes Pigment. 207, 110677 (2022).
19. 1299 Identification and measurement of tropical tuna species in purse seiner catches using computer vision and deep learning
    X. Lekunberri, J. Ruiz, I. Quincoces, F. Dornaika, I. Arganda-Carreras, and J. A. Fernandes
    Ecol. Inform. 67, 101495 (2022).
20. 1300 Comments on ''What is the radiation before 5G? A correlation study between measurements in situ and in real time and epidemiological indicators in Vallecas, Madrid''
    A. Najera, R. Ramis, F. Las-Heras Andes, C. Garcia-Pardo, J. I. Alonso, J. Gonzalez-Rubio, A. Hernando, J. Lafuente Martinez, and F. Vargas Marco
    Environ. Res. 212, 113314 (2022).