Search publications

Search results

540 results: 536 articles and 4 books or book chapters

1. 181 Computational analysis of a next-generation platinum-based chemotherapies that Induce DNA double-strand breaks
   A. R. Guimaraes, O. R. Ballesteros, I. Rivilla, I. Olaizola, M. Odriozola-Gimeno, A. de Cozar, D. de Sancho, X. Lopez, J. M. Banales, and F. P. Cossio
   J. Chem Inf. Model. 66, 668 (2025).
2. 182 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. 183 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. 184 Quantum geometry and adiabaticity in molecules and in condensed matter
   Raffaele Resta
   J. Chem. Phys. 162, 234102 (2025).
5. 185 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. 186 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. 187 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. 188 Temperature induced metallicity of the Si(001) surface: Insights from molecular dynamics simulations with machine learned interatomic potentials
   S. Joshi, J. Janisch, D. Le, and T. S. Rahman
   J. Chem. Phys. 163, 244708 (2025).
9. 189 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).
10. 190 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).
11. 191 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).
12. 192 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).
13. 193 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).
14. 194 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).
15. 195 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).
16. 196 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).
17. 197 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).
18. 198 Energy and real space characteristics of non-covalent interactions across the periodic table
    E. Desmedt, K. Zator, T. Woller, R. A. Boto, M. Alonso, and J. Contreras-garcia
    J. Comput. Chem. 46, e70268 (2025).
19. 199 J-PAS: forecasting constraints on neutrino masses
    G. Rodrigues, A. J. Cuesta, J. Alcaniz, M. A. Resco, A. L. Maroto, M. Masip, J. G. Rodrigues, F. B. M. dos Santos, J. de C. Perez, J. E. Garcia-Farieta, C. Siqueira, F. Qin, Y. Wang, G. -B. Zhao, C. Hernandez-Monteagudo, V. Marra, R. Abramo, N. Benitez, S. Bonoli, S. Carneiro, et al.
    J. Cosmol. Astropart. Phys. 12, 047 (2025).
20. 200 The lifespan of our universe
    H. N. Luu, Y. -C. Qiu, and S. -H. H. Tye
    J. Cosmol. Astropart. Phys. 2025, 055 (2025).