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6767 results: 6729 articles and 38 books or book chapters

1. 561 Practical courses on advanced methods in macromolecular crystallization: 20 years of history and future perspectives
   P. Havlickova, J. A. Gavira, J. R. Mesters, A. Koutska, B. Kascakova, T. Prudnikova, R. Hilgenfeld, J. M. Garcia-Ruiz, P. Rezacova, and I. K. Smatanova
   J. Appl. Crystallogr. 57, 1609 (2024).
2. 562 Electromagnetic estimation of mechanical stress in steel elements by using magnetic induction
   M. A. Garcia, J. Vinolas, M. S. G. Alonso, and A. Hernando
   J. Appl. Phys. 135, 245101 (2024).
3. 563 High-throughput virtual search of small molecules for controlling the mechanical stability of human CD4
   A. Reifs, A. Fernandez-Calvo, B. Alonso-Lerma, J. Schonfelder, D. Franco, M. Ortega-Munoz, S. Casares, C. Jimenez-Lopez, L. Saa, A. L. Cortajarena, D. De Sancho, E. San Sebastian, and R. Perez-Jimenez
   J. Biol. Chem. 300, 107133 (2024).
4. 564 Influence of atomistic features in plasmon-exciton coupling and charge transfer driven by a single molecule in a metallic nanocavity
   B. Candelas, N. Zabala, P. Koval, A. Babaze, D. Sanchez-Portal, and J. Aizpurua
   J. Chem. Phys. 161, 044707 (2024).
5. 565 Activation volume and quantum tunneling in the hydrogen transfer reaction between methyl radical and methane: a first computational study
   R. Cammi, and B. Chen
   J. Chem. Phys. 160, 104103 (2024).
6. 566 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).
7. 567 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).
8. 568 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).
9. 569 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).
10. 570 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).
11. 571 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).
12. 572 Assessing the global natural orbital functional approximation on model systems with strong correlation
    I. Mitxelena, and M. Piris
    J. Chem. Phys. 160, 204106 (2024).
13. 573 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).
14. 574 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).
15. 575 Time evolution of natural orbitals in ab initio molecular dynamics
    A. Rivero Santamaria, and M. Piris
    J. Chem. Phys. 160, 071102 (2024).
16. 576 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).
17. 577 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).
18. 578 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).
19. 579 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).
20. 580 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).