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421 results: 419 articles and 2 books or book chapters

1. 141 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).
2. 142 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).
3. 143 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).
4. 144 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).
5. 145 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).
6. 146 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).
7. 147 Machine learned potential for defected single layer hexagonal boron nitride
   J. Janisch, D. Le, and T. S. Rahman
   J. Chem. Phys. 164, 154705 (2026).
8. 148 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).
9. 149 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).
10. 150 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).
11. 151 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).
12. 152 Chemical bonds in molecules are covalent but not ionic
    Y. Li, C. Ding, S. Pan, and G. Frenking
    J. Chem. Theory Comput. 22, 8868 (2026).
13. 153 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).
14. 154 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).
15. 155 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).
16. 156 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).
17. 157 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).
18. 158 Spin-permutation diabatization: A general framework for spin localization and exchange coupling
    A. Omist, and D. Casanova
    J. Chem. Theory Comput. 22, 963 (2026).
19. 159 Reaction of the saccharinate (sac)-bridged triosmium [Os(CO)(µ-H)(µ-N,O-sac)] with PhPSe: synthesis, crystal and electronic structures of the two isomers of [Os(CO)(µ-H)(PPh)(µ-N, O-sac)(µ-Se)]
    M. M. Rana, M. C. Sarker, V. N. Nesterov, G. E. Pieslinger, and S. Ghosh
    J. Clust. Sci. 37, 124 (2026).
20. 160 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).