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6767 results: 6729 articles and 38 books or book chapters

1. 141 Pruned-ADAPT-VQE: Compacting molecular ansatze by removing irrelevant operators
   N. Vaquero-Sabater, A. Carreras, and D. Casanova
   J. Chem. Theory Comput. , (2025).
2. 142 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. 143 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. 144 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. 145 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).
6. 146 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. 147 Attosecond dynamics of electron scattering by an absorbing layer
   R. O. Kuzian, and E. E. Krasovskii
   J. Electron Spectrosc. Relat. Phenom. 280, 147535 (2025).
8. 148 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).
9. 149 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).
10. 150 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).
11. 151 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).
12. 152 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).
13. 153 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).
14. 154 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).
15. 155 Optical and excitonic properties of calcite CaCO3
    J. Janovec, J. S. Dolado, and A. Ayuela
    J. Mater. Chem. C 13, 6267 (2025).
16. 156 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).
17. 157 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).
18. 158 Toward a systematics for the lowest excited states of heteroaromatics enabled via cyclic π-conjugated carbenes and heteroelement analogues
    N. P. Vedin, J. M. Toldo, S. Escayola, S. Radenkovic, M. Sola, and H. Ottosson
    J. Org. Chem. 90, 9743 (2025).
19. 159 Ru-Sn and Ru-Os mixed-metal clusters bearing heterocyclic thiolate ligand(s): Synthesis, crystal and electronic structures
    M. M. Hossain, V. N. Nesterov, G. Hogarth, G. E. Pieslinger, S. E. Kabir, and S. Ghosh
    J. Organomet. Chem. 1031, 123593 (2025).
20. 160 Origins of the anomalous Hall conductivity in the symmetry enforced Fe3GeTe2 nodal-line ferromagnet
    M. Garcia-Diez, H. Beidenkopf, I. Robredo, and M. G. Vergniory
    J. Phys-Mater. 8, 035012 (2025).