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539 results: 538 articles and 1 books or book chapters

1. 201 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).
2. 202 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).
3. 203 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).
4. 204 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).
5. 205 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).
6. 206 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. 207 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).
8. 208 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).
9. 209 The lifespan of our universe
   H. N. Luu, Y. -C. Qiu, and S. -H. H. Tye
   J. Cosmol. Astropart. Phys. 2025, 055 (2025).
10. 210 Attosecond dynamics of electron scattering by an absorbing layer
    R. O. Kuzian, and E. E. Krasovskii
    J. Electron Spectrosc. Relat. Phenom. 280, 147535 (2025).
11. 211 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).
12. 212 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).
13. 213 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).
14. 214 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).
15. 215 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).
16. 216 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).
17. 217 Experimental and theoretical insights into light confinement within 2Dwaveguides 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 13, 17056 (2025).
18. 218 A comprehensive study on A2PdH2: from ambient tohigh pressure
    Z. Alizadeh, Y. -W. Fang, I. Errea, and M. R. Mohammadizadeh
    J. Mater. Chem. C 13, 23221 (2025).
19. 219 Optical and excitonic properties of calcite CaCO3
    J. Janovec, J. S. Dolado, and A. Ayuela
    J. Mater. Chem. C 13, 6267 (2025).
20. 220 Thermodynamic model for the structure of Nd doped phosphate laser glasses and the neodymium chemistry influence on their emission properties
    A. Lopez-Grande, J. Azkargorta, I. Iparraguirre, G. Tricot, S. Garcia-Revilla, J. Fernandez, R. Balda, and F. Munoz
    J. Non-Cryst. Solids 668, 123779 (2025).