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328 results: 328 articles and 0 books or book chapters

1. 121 Femtosecond laser-induced diffusion and desorption of CO adsorbed on a weak electron-phonon coupling surface: Cu(110)
   F. J. Gonzalez, A. S. Muzas, J. I. Juaristi, M. Alducin, and H. F. Busnengo
   J. Chem. Phys. 162, 174701 (2025).
2. 122 Photoinduced dynamics of CO on Ru(0001): Understanding experiments by simulations with all degrees of freedom
   B. Mladineo, J. I. Juaristi, M. Alducin, P. Saalfrank, and I. Loncaric
   J. Chem. Phys. 163, 044103 (2025).
3. 123 Efficient energy measurement of chemical systems via one-particle reduced density matrix: a NOF-VQE approach for optimized sampling
   J. F. H. Lew-Yee, and M. Piris
   J. Chem. Theory Comput. 21, 2402 (2025).
4. 124 State-interaction approach for g-matrix calculations in TDDFT: Ground-excited state couplings and beyond first-order spin-orbit effects
   A. Cebreiro-Gallardo, and D. Casanova
   J. Chem. Theory Comput. 21, 6528 (2025).
5. 125 Magnetic properties, spin-vibration couplings, and temperature effects in phenalenyl and triangulene
   A. Omist, A. Cebreiro-Gallardo, M. Hugget, R. A. Boto, and D. Casanova
   J. Chem. Theory Comput. 21, 1153 (2025).
6. 126 Clarification of some bonding concepts: Virial theorem, electron pair repulsion, and rotational barriers
   W. H. E. Schwarz, G. Frenking, and S. Pan
   J. Comput. Chem. 46, e70085 (2025).
7. 127 Attosecond dynamics of electron scattering by an absorbing layer
   R. O. Kuzian, and E. E. Krasovskii
   J. Electron Spectrosc. Relat. Phenom. 280, 147535 (2025).
8. 128 Probing the general axion-nucleon interaction in water Cherenkovexperiments
   M. Cavan-Piton, D. Guadagnoli, A. Iohner, P. Fernandez-Menendez, and L. Vittorio
   J. High Energy Phys. 2025, 70 (2025).
9. 129 Designing mimosine-containing peptides as efficient metal chelators: Insights from molecular dynamics and quantum calculations
   D. Silva-Brea, J. Aduriz-Arrizabalaga, D. De Sancho, and X. Lopez
   J. Inorg. Biochem. 264, 112807 (2025).
10. 130 Cryogenic cesium iodide as a potential PET material
    S. R. Soleti, A. Castillo, M. del Barrio-Torregrosa, C. Echeverria, M. Seemann, D. Zerzion, J. J. G. Cadenas, and J. I. Collar
    J. Instrum. 20, P06038 (2025).
11. 131 Analysis of microstructural, electronic and magnetic properties of nanocrystalline compound Sm2ZrCo16: effects of annealing temperature and role of intergranular exchange coupling
    R. Fersi, A. Reinhold, A. Pereira, and A. P. Dalia
    J. Magn. Magn. Mater. 626, 173085 (2025).
12. 132 A carnitine-based BODIPY photosensitizer
    L. Maierhofer, R. Prieto-Montero, T. Cubiella, A. Diaz-Andres, N. Morales-Benitez, D. Casanova, V. Martinez-Martinez, M. -D. Chiara, E. Mann, and J. L. Chiara
    J. Mat. Chem. B 13, 4330 (2025).
13. 133 Experimental and theoretical insights into light confinement within 2D waveguides of alkylphenyl benzothiadiazole crystals
    I. Torres-Moya, M. A. Uddin, S. Gamez-Valenzuela, J. Alvarez-Conde, J. Cabanillas-Gonzalez, A. L. Montero-Alejo, A. M. Rodriguez, L. A. Montero-Cabrera, M. C. Ruiz Delgado, B. Gomez-Lor, and P. Prieto
    J. Mater. Chem. C , (2025).
14. 134 Optical and excitonic properties of calcite CaCO3
    J. Janovec, J. S. Dolado, and A. Ayuela
    J. Mater. Chem. C 13, 6267 (2025).
15. 135 Computational analysis of the Lewis acid-catalyzed zwitterionic ring-expansion polymerization (ZREP) of monosubstituted ethylene oxide
    X. Gastearena, F. Barroso-Bujans, F. Ruiperez, and J. M. Matxain
    J. Org. Chem. 90, 2592 (2025).
16. 136 Mechanistic insights into copper-catalyzed alkene aminofluorination and rational design of a metal-free strategy
    Y. Zhang, S. Zhang, J. Xu, S. Ge, S. Sun, G. Frenking, and L. Zhao
    J. Org. Chem. 90, 8601 (2025).
17. 137 Toward a systematics for the lowest excited states of heteroaromatics enabled via cyclic π-conjugated carbenes and heteroelement analogues
    N. P. Vedin, J. M. Toldo, S. Escayola, S. Radenkovic, M. Sola, and H. Ottosson
    J. Org. Chem. 90, 9743 (2025).
18. 138 Ru-Sn and Ru-Os mixed-metal clusters bearing heterocyclic thiolate ligand(s): Synthesis, crystal and electronic structures
    M. M. Hossain, V. N. Nesterov, G. Hogarth, G. E. Pieslinger, S. E. Kabir, and S. Ghosh
    J. Organomet. Chem. 1031, 123593 (2025).
19. 139 Origins of the anomalous Hall conductivity in the symmetry enforced Fe3GeTe2 nodal-line ferromagnet
    M. Garcia-Diez, H. Beidenkopf, I. Robredo, and M. G. Vergniory
    J. Phys-Mater. 8, 035012 (2025).
20. 140 Artificial intelligence for advanced functional materials: exploring current and future directions
    C. Malica, K. S. Novoselov, A. S. Barnard, V. Kalinin, S. R. Spurgeon, K. Reuter, M. Alducin, V. L. Deringer, G. Csanyi, N. Marzari, S. Huang, G. Cuniberti, Q. Deng, P. Ordejon, I. Cole, K. Choudhary, K. Hippalgaonkar, R. Zhu, O. A. von Lilienfeld, M. Hibat-Allah, et al.
    J. Phys-Mater. 8, 021001 (2025).