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7309 results: 7249 articles and 60 books or book chapters

Last updated: 2026/08/12
  1. Scientific article 1661 Spin-orbit couplings of open-shell systems with restricted active space configuration interaction
    J. A. Rodriguez-Jimenez, A. Carreras, and D. Casanova
    J. Phys. Chem. A 127, 1206 (2023).
  2. Scientific article 1662 Double Centrosymmetric Si•••π tetrel bonds as new synthons-evidence from crystal structures and DFT calculations
    M. Aarabi, S. Gholami, and S. J. Grabowski
    J. Phys. Chem. A 127, 9995 (2023).
  3. Scientific article 1663 State-interaction approach for evaluating g-tensors within EOM-CC and RAS-CI frameworks: theory and benchmarks
    S. Kahler, A. Cebreiro-Gallardo, P. Pokhilko, D. Casanova, and A. I. Krylov
    J. Phys. Chem. A 127, 8459 (2023).
  4. Scientific article 1664 The nature of the low-temperature crossover of water in hard confinement
    Y. Beilinson, V. Schiller, J. Regentin, J. H. Melillo, A. Greenbaum, T. Antropova, S. Cerveny, M. Vogel, and Y. Feldman
    J. Phys. Chem. B 127, 5128 (2023).
  5. Scientific article 1665 Femtosecond laser-induced desorption of hydrogen molecules from Ru(0001): a systematic study based on machine-learned potentials
    S. Lindner, I. Loncaric, L. Vrcek, M. Alducin, J. I. Juaristi, and P. Saalfrank
    J. Phys. Chem. C 127, 14756 (2023).
  6. Scientific article 1666 Photoinduced CO desorption dominates over oxidation on different O + CO covered Ru(0001) surfaces
    A. Tetenoire, J. I. Juaristi, and M. Alducin
    J. Phys. Chem. C 127, 10087 (2023).
  7. Scientific article 1667 Thermal with electronic excitation for the unidirectional rotation of a molecule on a surface
    K. H. Au-Yeung, S. Sarkar, T. Kuehne, O. Aiboudi, D. A. Ryndyk, R. Robles, F. Lissel, N. Lorente, C. Joachim, and F. Moresco
    J. Phys. Chem. C 127, 16989 (2023).
  8. Scientific article 1668 Theoretical elastic constants of tobermorite enhanced with reduced graphene oxide through hydroxyl vs epoxy functionalization: a first-principles study
    M. Izadifar, J. S. Dolado, P. Thissen, N. Ukrainczyk, E. Koenders, and A. Ayuela
    J. Phys. Chem. C 127, 18117 (2023).
  9. Scientific article 1669 Stable room temperature nitrenes created by photolysis of crystalline 4-azido-2,3,5,6-tetrafluorobenzoic acid
    T. J. Gately, R. A. Boto, M. J. Tauber, D. Casanova, and C. J. Bardeen
    J. Phys. Chem. C 127, 4816 (2023).
  10. Scientific article 1670 Molecular doping in the organic semiconductor diindenoperylene: insights from many-body perturbation theory
    M. Mansouri, P. Koval, S. Sharifzadeh, and D. Sanchez-Portal
    J. Phys. Chem. C 127, 16668 (2023).
  11. Scientific article 1671 Steering on-surface reactions by kinetic and thermodynamic strategies
    T. Wang, Q. Fan, and J. Zhu
    J. Phys. Chem. Lett. 14, 2251 (2023).
  12. Scientific article 1672 Chiral-induced spin selectivity and non-equilibrium spin accumulation in molecules and interfaces: a first-principles study
    S. Naskar, V. Mujica, and C. Herrmann
    J. Phys. Chem. Lett. 14, 694 (2023).
  13. Scientific article 1673 From solution to surface: persistence of the diradical character of a diindenoanthracene derivative on a metallic substrate
    J. Hieulle, C. Garcia Fernandez, N. Friedrich, A. Vegliante, S. Sanz, D. Sanchez-Portal, M. M. Haley, J. Casado, T. Frederiksen, and J. I. Pascual
    J. Phys. Chem. Lett. 14, 11506 (2023).
  14. Scientific article 1674 Mn-Modified ZnO nanoflakes for optimal photoelectrochemical performance under visible light: experimental design and theoretical rationalization
    A. Das, D. Liu, R. R. Wary, A. S. Vasenko, O. V. Prezhdo, and R. G. Nair
    J. Phys. Chem. Lett. 14, 9604 (2023).
  15. Scientific article 1675 Electrical discharge in a cavitating liquid under an ultrasound field
    T. Karabassov, A. S. Vasenko, V. M. Bayazitov, A. A. Golubov, I. S. Fedulov, and A. V. Abramova
    J. Phys. Chem. Lett. 14, 10880 (2023).
  16. Scientific article 1676 Room-temperature C-C sigma-bond activation of biphenylene derivatives on Cu(111)
    J. P. Calupitan, T. Wang, A. P. Paz, B. Alvarez, A. Berdonces-Layunta, P. Angulo-Portugal, R. Castrillo-Bodero, F. Schiller, D. Pena, M. Corso, D. Perez, and D. G. de Oteyza
    J. Phys. Chem. Lett. 14, 947 (2023).
  17. Scientific article 1677 Chiral and catalytic effects of site-specific molecular adsorption
    B. Borca, T. Michnowicz, F. Aguilar-Galindo, R. Petuya, M. Pristl, V. Schendel, I. Pentegov, U. Kraft, H. Klauk, P. Wahl, A. Arnau, and U. Schlickum
    J. Phys. Chem. Lett. 14, 2072 (2023).
  18. Scientific article 1678 How adsorbed oxygen atoms inhibit hydrogen dissociation on tungsten surfaces
    A. Rodriguez-Fernandez, L. Bonnet, P. Larregaray, and R. D. Muino
    J. Phys. Chem. Lett. 14, 1246 (2023).
  19. Scientific article 1679 Insight into the temperature-dependent canting of 4f magnetic moments from 4f photoemission
    D. Y. Usachov, A. V. Tarasov, D. Glazkova, M. Mende, S. Schulz, G. Poelchen, A. V. Fedorov, O. Y. Vilkov, K. A. Bokai, V. S. Stolyarov, K. Kliemt, C. Krellner, and D. V. Vyalikh
    J. Phys. Chem. Lett. 14, 5537 (2023).
  20. Scientific article 1680 Efficient modeling of quantum dynamics of charge carriers in materials using short nonequilibrium molecular dynamics
    B. Wang, Y. Wu, D. Liu, A. S. Vasenko, D. Casanova, and O. V. Prezhdo
    J. Phys. Chem. Lett. 14, 8289 (2023).
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