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372 results: 372 articles and 0 books or book chapters

1. 121 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. 122 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).
3. 123 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).
4. 124 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).
5. 125 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).
6. 126 Assessing the global natural orbital functional approximation on model systems with strong correlation
   I. Mitxelena, and M. Piris
   J. Chem. Phys. 160, 204106 (2024).
7. 127 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).
8. 128 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).
9. 129 Time evolution of natural orbitals in ab initio molecular dynamics
   A. Rivero Santamaria, and M. Piris
   J. Chem. Phys. 160, 071102 (2024).
10. 130 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).
11. 131 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).
12. 132 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).
13. 133 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).
14. 134 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).
15. 135 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).
16. 136 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, 012 (2024).
17. 137 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, 008 (2024).
18. 138 Galaxy bias in the era of LSST: perturbative bias expansions
    A. Nicola, B. Hadzhiyska, N. Findlay, C. Garcia-Garcia, D. Alonso, A. Slosar, Z. Guo, N. Kokron, R. Angulo, A. Aviles, J. Blazek, J. Dunkley, B. Jain, M. Pellejero, J. Sullivan, C. W. Walter, and M. Zennaro
    J. Cosmol. Astropart. Phys. 2024, 15 (2024).
19. 139 Study of paraffinic and biobased microencapsulated PCMs with reduced graphene oxide as thermal energy storage elements in cement-based materials for building applications
    E. Erkizia, C. Strunz, J. -l. Dauvergne, G. Goracci, I. Peralta, A. Serrano, A. Ortega, B. Alonso, F. Zanoni, M. Duengfelder, J. S. Dolado, J. J. Gaitero, C. Mankel, and E. Koenders
    J. Energy Storage 84, 110675 (2024).
20. 140 Exploring the role of surface roughness in concrete-based thermal energy storage systems: A computational study
    M. Rahjoo, E. Rojas, G. Goracci, and J. S. Dolado
    J. Energy Storage 88, 111515 (2024).