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7161 results: 7118 articles and 43 books or book chapters

1. 81 Molecular contributions to the thermal neutron cross sections of O2, N2, and air
   M. Simoni, F. Fernandez-Alonso, T. Giovannini, M. Krzystyniak, J. I. M. Damian, A. Marsicano, M. Martellucci, T. Minniti, R. Senesi, M. Sorbara, and G. Romanelli
   J. Chem. Phys. 164, 134109 (2026).
2. 82 Machine learned potential for defected single layer hexagonal boron nitride
   J. Janisch, D. Le, and T. S. Rahman
   J. Chem. Phys. 164, 154705 (2026).
3. 83 DoNOF 2.0: A modern open-source electronic structure program for natural orbital functionals
   J. F. H. Lew-Yee, I. Mitxelena, J. M. del Campo, and M. Piris
   J. Chem. Phys. 164, 072501 (2026).
4. 84 Asymmetry and coverage dependence in two-pulse correlation measurements of CO photodesorption from Pd(111): Insights from theory
   R. Bombin, A. S. Muzas, A. Serrano Jimenez, J. I. Juaristi, and M. Alducin
   J. Chem. Phys. 164, 064709 (2026).
5. 85 From quantum mechanics to coarse-grained models: bridging the gap toward polymer rational design
   A. Semmeq, A. Ugartemendia, A. Mossa, S. Coiai, G. Brancolini, and G. Prampolini
   J. Chem. Theory Comput. , (2026).
6. 86 5-and 6-Membered rings: A Natural Orbital Functional study
   I. Mitxelena, J. F. H. Lew-Yee, and M. Piris
   J. Chem. Theory Comput. 22, 2799 (2026).
7. 87 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).
8. 88 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).
9. 89 Spin-permutation diabatization: A general framework for spin localization and exchange coupling
   A. Omist, and D. Casanova
   J. Chem. Theory Comput. 22, 963 (2026).
10. 90 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).
11. 91 Localized molecular orbitals for single excitation theories
    A. Manjanath, D. Casanova, R. Sahara, and C. -P. Hsu
    J. Comput. Chem. 47, e70293 (2026).
12. 92 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).
13. 93 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).
14. 94 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).
15. 95 Designing diphosphines towards photo- and electro-luminescent homoleptic Cu(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 , (2026).
16. 96 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).
17. 97 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).
18. 98 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).
19. 99 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).
20. 100 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).