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7330 results: 7270 articles and 60 books or book chapters

Last updated: Aug 24, 2026
  1. Scientific article 121 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. Scientific article 122 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. Scientific article 123 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. Scientific article 124 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. Scientific article 125 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. Scientific article 126 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. Scientific article 127 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. Scientific article 128 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. Scientific article 129 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. Scientific article 130 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. Scientific article 131 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. Scientific article 132 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).
  13. Scientific article 133 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).
  14. Scientific article 134 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).
  15. Scientific article 135 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).
  16. Scientific article 136 Spin-permutation diabatization: A general framework for spin localization and exchange coupling
    A. Omist, and D. Casanova
    J. Chem. Theory Comput. 22, 963 (2026).
  17. Scientific article 137 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).
  18. Scientific article 138 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).
  19. Scientific article 139 Localized molecular orbitals for single excitation theories
    A. Manjanath, D. Casanova, R. Sahara, and C. -P. Hsu
    J. Comput. Chem. 47, e70293 (2026).
  20. Scientific article 140 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. 2026, 058 (2026).
Publications on this list, in general, only include scientific articles indexed in the main collection of the Web of Science (WoS), excluding abstracts and conference proceedings.