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406 results: 406 articles and 0 books or book chapters

1. 141 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).
2. 142 Resolving molecular interactions in protein folding trajectories with NCIPLOT
   A. Urriolabeitia, J. Contreras-Garcia, D. De Sancho, and X. Lopez
   J. Chem Inf. Model. , (2025).
3. 143 Quantum geometry and adiabaticity in molecules and in condensed matter
   Raffaele Resta
   J. Chem. Phys. 162, 234102 (2025).
4. 144 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).
5. 145 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).
6. 146 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).
7. 147 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).
8. 148 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).
9. 149 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).
10. 150 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).
11. 151 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).
12. 152 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).
13. 153 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. , (2025).
14. 154 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).
15. 155 The lifespan of our universe
    H. N. Luu, Y. -C. Qiu, and S. -H. H. Tye
    J. Cosmol. Astropart. Phys. , 055 (2025).
16. 156 Attosecond dynamics of electron scattering by an absorbing layer
    R. O. Kuzian, and E. E. Krasovskii
    J. Electron Spectrosc. Relat. Phenom. 280, 147535 (2025).
17. 157 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).
18. 158 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).
19. 159 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).
20. 160 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).