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7268 results: 7208 articles and 60 books or book chapters

1. 101 MartiniSurf: Automated simulations of surface-immobilized biomolecular systems with Martini
   J. C. Jimenez-Garcia, F. Lopez-Gallego, X. Lopez, and D. De Sancho
   J. Chem Inf. Model. , (2026).
2. 102 A Python-based module for exploring machine learning-inspired optimization algorithms using quantum chemistry
   J. F. H. Lew-Yee, E. Rezabal, X. Lopez, M. Piris, and J. M. Mercero
   J. Chem. Educ. , (2026).
3. 103 Differential equilibration in cis- and trans-ceramide monolayers: A molecular dynamics study
   L. Saiz, J. M. G. Vilar, F. M. Goni, and A. Alonso
   J. Chem. Phys. 164, 185102 (2026).
4. 104 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).
5. 105 Interplay between electronic and phononic energy dissipation channels in the adsorption of CO on Cu(110)
   C. A. Tachino, F. J. Gonzalez, A. S. Muzas, J. I. Juaristi, M. Alducin, and H. F. Busnengo
   J. Chem. Phys. 164, 224703 (2026).
6. 106 Machine learned potential for defected single layer hexagonal boron nitride
   J. Janisch, D. Le, and T. S. Rahman
   J. Chem. Phys. 164, 154705 (2026).
7. 107 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).
8. 108 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).
9. 109 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. 22, 5210 (2026).
10. 110 Anharmonic effects revealed by temperature-dependent phonon lifetimes and thermal conductivities in a π-conjugated molecular crystal
    G. Santamaria, F. Siddi, A. Carreras, R. Dettori, M. Simoncelli, C. Melis, D. Casanova, and D. Beljonne
    J. Chem. Theory Comput. 22, 5742 (2026).
11. 111 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).
12. 112 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).
13. 113 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).
14. 114 Spin-permutation diabatization: A general framework for spin localization and exchange coupling
    A. Omist, and D. Casanova
    J. Chem. Theory Comput. 22, 963 (2026).
15. 115 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).
16. 116 Localized molecular orbitals for single excitation theories
    A. Manjanath, D. Casanova, R. Sahara, and C. -P. Hsu
    J. Comput. Chem. 47, e70293 (2026).
17. 117 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).
18. 118 Low-redshift constraints on structure growth from CMB lensing tomography
    A. Rubiola, M. Zennaro, C. Garcia-Garcia, D. Alonso, and R. E. Angulo
    J. Cosmol. Astropart. Phys. , 016 (2026).
19. 119 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).
20. 120 Dopaminergic expression and the regulation of foraging in response to water stress
    J. F. Kamhi, D. Ye, J. Chen, H. L. Do, C. W. Marble, J. Starcke, I. Arganda-Carreras, and D. M. Gordon
    J. Insect Physiol. 172, 105014 (2026).