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6516 results: 6476 articles and 40 books or book chapters

1. 301 Activation volume and quantum tunneling in the hydrogen transferreaction between methyl radical and methane: a first computational study
   R. Cammi, and B. Chen
   J. Chem. Phys. 160, 104103 (2024).
2. 302 The origin of broadband blue emission in zero-dimensional organic lead iodine perovskites: A first-principles study
   J. Tan, X. Jiang, D. Liu, A. O. Moghaddam, V. S. Stolyarov, S. Xiao, and A. S. Vasenko
   J. Chem. Phys. 161, 144307 (2024).
3. 303 Softmax parameterization of the occupation numbers for natural orbital functionals based on electron pairing approaches
   L. Franco, I. A. Bonfil-Rivera, J. F. H. Lew-Yee, M. Piris, J. M. del Campo, and R. A. Vargas-Hernandez
   J. Chem. Phys. 160, 244107 (2024).
4. 304 Decoherence ensures convergence of non-adiabatic molecular dynamics with number of states
   D. Liu, B. Wang, A. S. Vasenko, and O. V. Prezhdo
   J. Chem. Phys. 161, 064104 (2024).
5. 305 Non-adiabatic electronic relaxation of tetracene from its brightest singlet excited state
   A. Scognamiglio, K. S. Thalmann, S. Hartweg, N. Rendler, L. Bruder, P. B. Coto, M. Thoss, and F. Stienkemeier
   J. Chem. Phys. 161, 024302 (2024).
6. 306 APOST-3D: chemical concepts from wavefunction analysis
   P. Salvador, E. Ramos-Cordoba, M. Montilla, L. Pujal, and M. Gimferrer
   J. Chem. Phys. 160, 172502 (2024).
7. 307 Planar tetracoordinate beryllium in σ-aromatic Li4Be and Na4Be clusters: a missing member in first-octal row planar tetracoordinate family
   L. -hong Miao, L. -juan Cui, H. Zhang, M. Orozco-Ic, Y. -F. Yang, S. Pan, and Z. -huaCui
   J. Chem. Phys. 161, 244303 (2024).
8. 308 Assessing the global natural orbital functional approximation on model systems with strong correlation
   I. Mitxelena, and M. Piris
   J. Chem. Phys. 160, 204106 (2024).
9. 309 Intramolecular singlet fission: quantum dynamical simulations including the effect of the laser field
   S. R. Reddy, P. B. Coto, and M. Thoss
   J. Chem. Phys. 160, 194306 (2024).
10. 310 Alternative CNDOL Fockians for fast and accurate description of molecular exciton properties
    L. A. Montero-Cabrera, A. L. Montero-Alejo, A. Aspuru-Guzik, J. M. G. de la Vega, M. Piris, L. A. Diaz-Fernandez, Y. Perez-Badell, A. Guerra-Barroso, J. E. Alfonso-Ramos, J. Rodriguez, M. E. Fuentes, and C. M. de Armas
    J. Chem. Phys. 160, 214108 (2024).
11. 311 Time evolution of natural orbitals in ab initio molecular dynamics
    A. Rivero Santamaria, and M. Piris
    J. Chem. Phys. 160, 071102 (2024).
12. 312 Electronic couplings for triplet-triplet annihilation upconversion in cystal rubrene
    A. Diaz-Andres, C. Tonnele, and D. Casanova
    J. Chem. Theory Comput. 20, 4288 (2024).
13. 313 Electron-spin relaxation in boron-doped graphene nanoribbons
    R. A. Boto, A. Cebreiro-Gallardo, R. E. Menchon, and D. Casanova
    J. Chem. Theory Comput. 20, 9906 (2024).
14. 314 Physically motivated improvements of variational quantum eigensolvers
    N. Vaquero-Sabater, A. Carreras, R. Orus, N. J. Mayhall, and D. Casanova
    J. Chem. Theory Comput. 20, 5133 (2024).
15. 315 Small-occupation density functional correlation energy correction to wave function approximations
    J. A. Rodriguez-Jimenez, A. Carreras, and D. Casanova
    J. Chem. Theory Comput. 20, 1118 (2024).
16. 316 Spurious oscillations caused by density functional approximations: Who is to blame? Exchange or correlation?
    S. P. Sitkiewicz, R. R. Ferradas, E. Ramos-Cordoba, R. Zalesny, E. Matito, and J. M. Luis
    J. Chem. Theory Comput. 20, 3144 (2024).
17. 317 Excited states by coupling Piris natural orbital functionals with the extended random-phase approximation
    J. F. H. Lew-Yee, I. A. Bonfil-Rivera, M. Piris, and J. M. del Campo
    J. Chem. Theory Comput. 20, 2140 (2024).
18. 318 Adaptive multi-stage integration schemes for Hamiltonian Monte Carlo
    L. Nagar, M. Fernandez-Pendas, J. M. Sanz-Serna, and E. Akhmatskaya
    J. Comput. Phys. 502, 112800 (2024).
19. 319 Growth history and quasar bias evolution at z < 3 from Quaia
    G. Piccirilli, G. Fabbian, D. Alonso, K. Storey-Fisher, J. Carron, A. Lewis, and C. Garcia-Garcia
    J. Cosmol. Astropart. Phys. 2024(06), 012 (2024).
20. 320 The effective field theory of large-scale structure and multi-tracer II:redshift space and realistic tracers
    T. Mergulhao, H. Rubirab, and R. Voivodicc
    J. Cosmol. Astropart. Phys. 2024(01), 008 (2024).