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266 results: 264 articles and 2 books or book chapters

1. 101 Unraveling charge and energy transfer in a singlet fission donor-acceptor complex: An ab initio quantum dynamical study
   K. S. Thalmann, P. B. Coto, and M. Thoss
   J. Chem. Theory Comput. 22, 2129 (2026).
2. 102 Effect of pressure on molecular and transition-state geometries
   J. Laranjeira, R. Lang, R. Cammi, and B. Chen
   J. Chem. Theory Comput. 22, 2299 (2026).
3. 103 Spin-permutation diabatization: A general framework for spin localization and exchange coupling
   A. Omist, and D. Casanova
   J. Chem. Theory Comput. 22, 963 (2026).
4. 104 Quantum interference and aromaticity control in triazine-based molecular junctions: A combined Green's function and density functional theory study
   S. M. Quintero, A. Brotons‐Rufes, I. Casademont‐Reig, A. Poater, M. Solà, S. Posada‐Pérez, and M. Alonso
   J. Comput. Chem. 47, e70371 (2026).
5. 105 Localized molecular orbitals for single excitation theories
   A. Manjanath, D. Casanova, R. Sahara, and C. -P. Hsu
   J. Comput. Chem. 47, e70293 (2026).
6. 106 J-PAS: forecast on the primordial power spectrum reconstruction
   G. Martinez-Somonte, A. Marcos-Caballero, E. Martinez-Gonzalez, A. L. Maroto, M. Quartin, R. Abramo, J. Alcaniz, N. Benitez, S. Bonoli, S. Carneiro, J. Cenarro, D. Cristobal-Hornillos, S. Daflon, R. Dupke, A. Ederoclite, R. M. G. Delgado, A. Hernan-Caballero, C. Hernandez-Monteagudo, J. Liu, C. Lopez-Sanjuan, et al.
   J. Cosmol. Astropart. Phys. , 058 (2026).
7. 107 Coherent elastic neutrino-nucleus scattering at the Japan ProtonAccelerator Research Complex
   J. I. Collar, I. Esteban, J. J. Gomez-Cadenas, M. C. Gonzalez-Garcia, L. C. Ji, L. Larizgoitia, C. M. Lewis, F. Monrabal, J. P. Pinheiro., A. Simon, and S. G. Yoon
   J. High Energy Phys. 2026, 106 (2026).
8. 108 Muon tracking in a LiquidO opaque scintillator detector
   J. Apilluelo, L. Asquith, E. F. Bannister, N. P. Barradas, C. L. Baylis, J. L. Beney, M. Berberan e Santos, X. de la Bernardie, T. J. C. Bezerra, M. Bongrand, C. Bourgeois, D. Breton, J. Busto, A. Cabrera, A. Cadiou, E. Calvo, M. de Carlos Generowicz, E. Chauveau, B. J. Cattermole, M. Chen, et al.
   J. Instrum. 21, P01010 (2026).
9. 109 The vacancy-induced magnetism of MgO single crystals and its role in the measurement of the magnetic properties of atomically thin films
   I. Llamas, J. L. Fernandez-Cunado, C. Navio, P. Marin, P. de la Presa, R. Miranda, and A. Hernando
   J. Magn. Magn. Mater. 646, 173986 (2026).
10. 110 Designing diphosphines towards photo- and electro-luminescent homolepticCu(i)/Ag(i) complexes
    S. Lipinski, T. Pickl, Y. Atoini, S. Sansotta, J. -L. Schmitt, L. M. Cavinato, A. Pothig, J. Fernandez-Cestau, P. B. Coto, and R. D. Costa
    J. Mater. Chem. C 14, 7674 (2026).
11. 111 Synthesis and insights into crystal structure, lattice dynamics and dielectric function of a new 9P-van der Waals compound SnBi4Te4
    Z. S. Aliev, K. Z. Mehtiyeva, E. H. Alizade, Z. A. Jahangirli, M. Casciaro, M. Papagno, M. M. Otrokov, M. Isobe, I. R. Amiraslanov, F. J. Zuniga, N. T. Mamedov, and E. V. Chulkov
    J. Mater. Sci.-Mater. Electron. 37, 282 (2026).
12. 112 Thiosaccharinate-bridged triosmium clusters containing a pnictogen donor ligand: Synthesis, structure, isomerism and electronic structure calculations
    I. Jahan, M. R. S. Keya, M. S. Hasan, S. Rajbangshi, V. N. Nesterov, G. E. Pieslinger, S. Ghosh, and S. E. Kabir
    J. Mol. Struct. 1367, 146111 (2026).
13. 113 Fano resonances in the emission spectra of J-aggregate-covered plasmonic nanorods attached to a spherical cavity
    D. Cunha, A. Olejniczak, A. Jumbo-Nogales, Y. Rakovich, and I. Vasilevskiy
    J. Opt. 28, 015004 (2026).
14. 114 Surface orientation ambiguity for single molecules at dielectric interfaces
    E. Dey, M. Elorza, F. W. Foss, J. J. G. Cadenas, and B. J. P. Jones
    J. Opt. Soc. Am. A-Opt. Image Sci. Vis. 43, 50 (2026).
15. 115 Exploring non-collinear magnetic ground states in tetragonal Mn2-based Heusler compounds
    J. Cardenas-Gamboa, E. Lesne, A. Ernst, M. G. Vergniory, P. McClarty, and C. Felser
    J. Phys-Mater. 9, 015005 (2026).
16. 116 Identifying the thermal barriers of glass aging via isoconversional analysis
    V. M. Stavropoulou, F. Caporaletti, F. Pabst, V. Di Lisio, S. Napolitano, and D. Cangialosi
    J. Phys. Chem. B 130, 1716 (2026).
17. 117 Thermodynamic study of N2 clathrate hydrates from DFT calculations
    L. Martin-Gondre, V. Meko Fotso, C. Metais, A. Patt, J. Ollivier, and A. Desmedt
    J. Phys. Chem. C 130, 5590 (2026).
18. 118 Orbital-selective intramolecular coexistence of low-energy resonant excitations in a single molecule tunnel junction
    D. Choi, C. Hommel, L. Colazzo, L. Fang, S. -hyon Phark, W. -J. Jang, A. J. Heinrich, R. Robles, L. Spree, and N. Lorente
    J. Phys. Chem. C 130, 5162 (2026).
19. 119 Coupling of molecular vibrational modes across a vacuum barrier
    M. Alkorta, K. Rothe, N. Neel, T. Frederiksen, and J. Kroger
    J. Phys. Chem. C 130, 6572 (2026).
20. 120 Nuclear quantum effects on the dynamics of bulk water and supercooled aqueous solutions
    J. H. Melillo, and S. Cerveny
    J. Phys. Chem. Lett. 17, 4906 (2026).