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6848 results: 6810 articles and 38 books or book chapters

1. 2081 Chemical tuning of exciton versus charge-tansfer excited states in conformationally restricted arylene cages
   T. N. Lewis, C. Tonnele, W. G. Shuler, Z. A. Kasun, H. Sato, A. J. Berges, J. R. Rodriguez, M. J. Krische, D. Casanova, and C. J. Bardeen
   J. Am. Chem. Soc. 143, 18548 (2021).
2. 2082 Kinetics of NH3 Desorption and Diffusion on Pt: Implications for the Ostwald Process
   D. Borodin, I. Rahinov, O. Galparsoro, J. Fingerhut, M. Schwarzer, K. Golibrzuch, G. Skoulatakis, D. J. Auerbach, A. Kandratsenka, D. Schwarzer, T. N. Kitsopoulos, and A. M. Wodtke
   J. Am. Chem. Soc. 143, 18305 (2021).
3. 2083 Single-cell chemistry of photoactivatable platinum anticancer complexes
   E. M. Bolitho, C. Sanchez-Cano, H. Shi, P. D. Quinn, M. Harkiolaki, C. Imberti, and P. J. Sadler
   J. Am. Chem. Soc. 143, 20224 (2021).
4. 2084 Quantum anharmonic enhancement of superconductivity in P6(3)/mmc ScH6 at high pressures: A first-principles study
   P. Hou, F. Belli, R. Bianco, and I. Errea
   J. Appl. Phys. 130, 175902 (2021).
5. 2085 Magnetic detection of high mechanical stress in iron-based materials using eddy currents and phase shift measurements
   M. S. Garcia Alonso, A. Hernando, J. Vinolas, and M. A. Garcia
   J. Appl. Phys. 129, 243901 (2021).
6. 2086 From single-particle-like to interaction-mediated plasmonic resonances in graphene nanoantennas
   M. M. Mueller, M. Kosik, M. Pelc, G. W. Bryant, A. Ayuela, C. Rockstuhl, and K. Slowik
   J. Appl. Phys. 129, 093103 (2021).
7. 2087 A novel vibrational spectroscopy using spintronic-plasmonic antennas: Magneto-refractive surface-enhanced infrared absorption
   G. Armelles, L. Bergamini, A. Cebollada, N. Zabala, and J. Aizpurua
   J. Appl. Phys. 129, 073103 (2021).
8. 2088 Resolution of the identity approximation applied to PNOF correlation calculations
   J. F. Huan Lew-Yee, M. Piris, and J. M. del Campo
   J. Chem. Phys. 154, 064102 (2021).
9. 2089 Unraveling the coherent dynamic structure factor of liquid water at the mesoscale by molecular dynamics simulations
   F. Alvarez, A. Arbe, and J. Colmenero
   J. Chem. Phys. 155, 244509 (2021).
10. 2090 Short-range DFT energy correction to multiconfigurational wave functions for open-shell systems
    J. A. Rodriguez-Jimenez, A. Carreras, and D. Casanova
    J. Chem. Phys. 154, 124116 (2021).
11. 2091 From the dipole of a crystallite to the polarization of a crystal
    R. Resta
    J. Chem. Phys. 154, 050901 (2021).
12. 2092 Faraday law, oxidation numbers, and ionic conductivity: The role of topology
    R. Resta
    J. Chem. Phys. 155, 244503 (2021).
13. 2093 Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
    E. Epifanovsky, A. T. B. Gilbert, X. Feng, J. Lee, Y. Mao, N. Mardirossian, P. Pokhilko, A. F. White, M. P. Coons, A. L. Dempwolff, Z. Gan, D. Hait, P. R. Horn, L. D. Jacobson, I. Kaliman, J. Kussmann, A. W. Lange, K. U. Lao, D. S. Levine, J. Liu, et al.
    J. Chem. Phys. 155, 084801 (2021).
14. 2094 Markov state models from hierarchical density-based assignment
    I. Mitxelena, X. Lopez, and D. de Sancho
    J. Chem. Phys. 155, 054102 (2021).
15. 2095 Photoinduced desorption dynamics of CO from Pd(111): a neural network approach
    A. Serrano Jimenez, A. P. Sanchez Muzas, Y. Zhang, J. Ovcar, B. Jiang, I. Loncaric, J. Inaki Juaristi, and M. Alducin
    J. Chem. Theory Comput. 17, 4648 (2021).
16. 2096 Ultrafast Dynamics of Electronic Resonances in Molecules Adsorbed on Metal Surfaces: A Wave Packet Propagation Approach
    F. Aguilar-Galindo, A. G. Borisov, and S. Diaz-Tendero
    J. Chem. Theory Comput. 17, 639 (2021).
17. 2097 Coupling Natural Orbital Functional Theory and Many-Body Perturbation Theory by Using Nondynamically Correlated Canonical Orbitals
    M. Rodriguez-Mayorga, I. Mitxelena, F. Bruneval, and M. Piris
    J. Chem. Theory Comput. 17, 7562 (2021).
18. 2098 Mild Open-Shell Character of BODIPY and Its Impact on Singlet and Triplet Excitation Energies
    V. Postils, F. Ruiperez, and D. Casanova
    J. Chem. Theory Comput. 17, 5825 (2021).
19. 2099 J-PAS: forecasts for dark matter-dark energy elastic couplings
    D. Figueruelo, M. Aparicio Resco, F. A. Teppa Pannia, J. Beltran Jimenez, D. Bettoni, A. L. Maroto, L. R. Abramo, J. Alcaniz, N. Benitez, S. Bonoli, S. Carneiro, J. Cenarro, D. Cristobal-Hornillos, R. A. Dupke, A. Ederoclite, C. Lopez-Sanjuan, A. Marin-Franch, V. Marra, C. M. de Oliveira, M. Moles, et al.
    J. Cosmol. Astropart. Phys. , 022 (2021).
20. 2100 Inflation story: slow-roll and beyond
    D. K. Hazra, D. Paoletti, I. Debono, A. Shafieloo, G. F. Smoot, and A. A. Starobinsky
    J. Cosmol. Astropart. Phys. 2021, 038 (2021).