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7337 results: 7277 articles and 60 books or book chapters

1. 121 Computational Analysis of ELOVL6 Structure and Inhibition for RationalDrug Design
   M. G. Ibarluzea, R. Ramis, M. Fuentetaja, F. J. Gil-Bea, G. Gerenu, A. Lopez De Munain, J. M. Aizpurua, J. I. Miranda, A. Bergara, and A. Leonardo
   J. Chem Inf. Model. 66, 7264 (2026).
2. 122 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. 66, 8683 (2026).
3. 123 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. 103, 3929 (2026).
4. 124 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).
5. 125 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).
6. 126 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).
7. 127 Mesoscale dynamics and the microscopic origin of the Q0-mode in molecular liquids: A molecular dynamics study of tetrahydrofuran
   D. Ghoshal, F. Alvarez, A. Arbe, and J. Colmenero
   J. Chem. Phys. 165, 054501 (2026).
8. 128 Toward more accurate natural orbital functional approximations: Including 4-index cumulant contributions
   V. Chuiko, P. W. Ayers, and E. Matito
   J. Chem. Phys. 165, 054105 (2026).
9. 129 Quantum dynamical and isotopic effects for hydrogen isotope scattering at W(110) surface
   R. Bombin, O. Galparsoro, D. Pelaez, J. C. Tremblay, C. Crespos, and P. Larregaray
   J. Chem. Phys. 165, 064702 (2026).
10. 130 Machine learned potential for defected single layer hexagonal boron nitride
    J. Janisch, D. Le, and T. S. Rahman
    J. Chem. Phys. 164, 154705 (2026).
11. 131 Mixed quantum-classical simulations of intramolecular singlet fission
    R. Smorka, J. E. Runeson, M. Thoss, S. R. Reddy, P. B. Coto, J. R. Mannouch, and J. O. Richardson
    J. Chem. Phys. 165, 034302 (2026).
12. 132 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).
13. 133 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).
14. 134 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).
15. 135 Chemical bonds in molecules are covalent but not ionic
    Y. Li, C. Ding, S. Pan, and G. Frenking
    J. Chem. Theory Comput. , (2026).
16. 136 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).
17. 137 Refractory to improvement: a cautionary tale of two-electron densities computed with one-electron basis sets and of their employment in quantum-chemical formalisms
    J. Cioslowski, J. Domin, and E. Matito
    J. Chem. Theory Comput. 22, 7609 (2026).
18. 138 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).
19. 139 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).
20. 140 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).