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6869 results: 6831 articles and 38 books or book chapters

1. 181 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. 182 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. 183 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. 184 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. 185 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. 186 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. 187 The lifespan of our universe
   H. N. Luu, Y. -C. Qiu, and S. -H. H. Tye
   J. Cosmol. Astropart. Phys. 2025, 055 (2025).
8. 188 Attosecond dynamics of electron scattering by an absorbing layer
   R. O. Kuzian, and E. E. Krasovskii
   J. Electron Spectrosc. Relat. Phenom. 280, 147535 (2025).
9. 189 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).
10. 190 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).
11. 191 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).
12. 192 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).
13. 193 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).
14. 194 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).
15. 195 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).
16. 196 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).
17. 197 Optical and excitonic properties of calcite CaCO3
    J. Janovec, J. S. Dolado, and A. Ayuela
    J. Mater. Chem. C 13, 6267 (2025).
18. 198 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).
19. 199 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).
20. 200 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).