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6839 results: 6801 articles and 38 books or book chapters

1. 161 Machine learning approach for predicting drug-like molecules targeting calmodulin pathway proteins
   M. Baltasar-Marchueta, N. Lopez, S. Alicante, I. Barbolla, M. Garcia Ibarluzea, R. Ramis, A. M. Salomon, A. Muguruza-Montero, E. Nunez Viadero, A. Leonardo, S. Arrasate, N. Sotomayor, M. M. Montemore, A. Villarroel, A. Bergara, E. Lete, and H. Gonzalez-Diaz
   J. Chem Inf. Model. 65, 11892 (2025).
2. 162 Modeling and elucidating the behavior of a thermoresponsive LCST ionic liquid
   H. O. Mohammed, A. de Cozar, and R. Zangi
   J. Chem Inf. Model. 65, 785 (2025).
3. 163 Resolving molecular interactions in protein folding trajectories with NCIPLOT
   A. Urriolabeitia, J. Contreras-Garcia, D. De Sancho, and X. Lopez
   J. Chem Inf. Model. 65, 10613 (2025).
4. 164 Quantum geometry and adiabaticity in molecules and in condensed matter
   Raffaele Resta
   J. Chem. Phys. 162, 234102 (2025).
5. 165 How many distinct and reliable multireference diagnostics are there?
   X. Xu, L. Soriano-Agueda, X. Lopez, E. Ramos-Cordoba, and E. Matito
   J. Chem. Phys. 162, 124102 (2025).
6. 166 Long-term memory in lipid assemblies: Rate-independent hysteresis in the ripple-to-liquid-disordered transition of sphingomyelin bilayers
   P. Llombart, I. de la Arada, E. J. Gonzalez-Ramirez, A. Alonso, L. G. MacDowell, and F. M. Goni
   J. Chem. Phys. 162, 135101 (2025).
7. 167 The glass transition and the dynamics of water within pectin and metal-organic framework nanochannels
   F. Coin, V. Di Lisio, D. Cangialosi, and S. Cerveny
   J. Chem. Phys. 163, 164507 (2025).
8. 168 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).
9. 169 Toward a formulation of a CISS theory with the inclusion of two-particle relativistic effects, electron-phonon coupling, and electron-electron correlation. An application to NMR-based chiral discrimination
   E. V. Ludena, J. M. Ugalde, X. Lopez, L. -S. Bouchard, and V. Mujica
   J. Chem. Phys. 163, 124119 (2025).
10. 170 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).
11. 171 Pruned-ADAPT-VQE: Compacting molecular ansatze by removing irrelevant operators
    N. Vaquero-Sabater, A. Carreras, and D. Casanova
    J. Chem. Theory Comput. 21, 8720 (2025).
12. 172 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).
13. 173 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).
14. 174 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).
15. 175 Correlation-driven spin-component-scaled second-order Møller-Plesset perturbation theory (CD-SCS-MP2)
    A. Paulau, L. Soriano-Agueda, and E. Matito
    J. Chem. Theory Comput. 21, 9601 (2025).
16. 176 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).
17. 177 The lifespan of our universe
    H. N. Luu, Y. -C. Qiu, and S. -H. H. Tye
    J. Cosmol. Astropart. Phys. 2025, 055 (2025).
18. 178 Attosecond dynamics of electron scattering by an absorbing layer
    R. O. Kuzian, and E. E. Krasovskii
    J. Electron Spectrosc. Relat. Phenom. 280, 147535 (2025).
19. 179 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).
20. 180 Reconstructing neutrinoless double beta decay event kinematics in axenon gas detector with vertex tagging
    M. Martinez-Vara, K. Mistry, F. Pompa, B. J. P. Jones, J. Martin-Albo, M. Sorel, C. Adams, H. Almazan, V. Ivarez, B. Aparicio, A. I. Aranburu, L. Arazi, I. J. Arnquist, F. Auria-Luna, S. Ayet, C. D. R. Azevedo, K. Bailey, F. Ballester, M. del Barrio-Torregrosa, A. Bayo, et al.
    J. High Energy Phys. 2025, 170 (2025).