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6579 results: 6539 articles and 40 books or book chapters

1. 1801 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. 1802 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. 1803 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. 1804 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. 1805 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. 1806 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. 1807 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. 1808 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. 1809 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. 1810 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. 1811 From the dipole of a crystallite to the polarization of a crystal
    R. Resta
    J. Chem. Phys. 154, 050901 (2021).
12. 1812 Faraday law, oxidation numbers, and ionic conductivity: The role of topology
    R. Resta
    J. Chem. Phys. 155, 244503 (2021).
13. 1813 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. 1814 Markov state models from hierarchical density-based assignment
    I. Mitxelena, X. Lopez, and D. de Sancho
    J. Chem. Phys. 155, 054102 (2021).
15. 1815 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. 1816 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. 1817 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. 1818 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. 1819 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. 1820 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).