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6579 results: 6539 articles and 40 books or book chapters

1. 1381 AMBER Drug Discovery Boost Tools: Automated Workflow for Production Free-Energy Simulation Setup and Analysis (ProFESSA)
   A. Ganguly, H. -C. Tsai, M. Fernandez-Pendas, T. -S. Lee, T. J. Giese, and D. M. York
   J. Chem Inf. Model. 62, 6069 (2022).
2. 1382 The Wigner localization of interacting electrons in a one-dimensionalharmonic potential
   X. Telleria-Allika, M. E. Azor, G. Francois, G. L. Bendazzoli, J. M. Matxain, X. Lopez, S. Evangelisti, and J. A. Berger
   J. Chem. Phys. 157, 174107 (2022).
3. 1383 Superconducting Li10Se electride under pressure
   X. Zhang, Y. Zhao, A. Bergara, and G. Yang
   J. Chem. Phys. 156, 194112 (2022).
4. 1384 Simple evaluation of dynamic disorder effects on exciton transport
   A. Carreras, and D. Casanova
   J. Chem. Phys. 156, 044112 (2022).
5. 1385 Adiabatic electronic flux in molecules and in condensed matter
   R. Resta
   J. Chem. Phys. 156, 204118 (2022).
6. 1386 Studying and exploring potential energy surfaces of compressedmolecules: A fresh theory from the extreme pressure polarizablecontinuum model
   R. Cammi, and B. Chen
   J. Chem. Phys. 157, 114101 (2022).
7. 1387 The nature of the polar covalent bond
   L. Zhao, S. Pan, and G. Frenking
   J. Chem. Phys. 157, 034105 (2022).
8. 1388 Natural range separation of the Coulomb hole
   M. Via-Nadal, M. Rodriguez-Mayorga, E. Ramos-Cordoba, and E. Matito
   J. Chem. Phys. 156, 184106 (2022).
9. 1389 Does the composition in PtGe clusters play any role in fighting CO poisoning?
   A. Ugartemendia, J. M. Mercero, A. de Cozar, and E. Jimenez-Izal
   J. Chem. Phys. 156, 174301 (2022).
10. 1390 Challenges on optical printing of colloidal nanoparticles
    I. L. Violi, L. P. Martinez, M. Barella, C. Zaza, L. Chvatal, P. Zemanek, M. V. Gutierrez, M. Y. Paredes, A. F. Scarpettini, J. Olmos-Trigo, V. R. Pais, I. D. Noblega, E. Cortes, J. J. Saenz, A. V. Bragas, J. Gargiulo, and F. D. Stefani
    J. Chem. Phys. 156, 034201 (2022).
11. 1391 The contribution of intermolecular spin interactions to the Londondispersion forces between chiral molecules
    M. Geyer, R. Gutierrez, V. Mujica, J. F. R. Silva, A. Dianat, and G. Cuniberti
    J. Chem. Phys. 156, 234106 (2022).
12. 1392 Benchmarking GNOF against FCI in challenging systems in one, two, andthree dimensions
    I. Mitxelena, and M. Piris
    J. Chem. Phys. 156, 214102 (2022).
13. 1393 Choosing Bad versus Worse: Predictions of Two-Photon-Absorption Strengths Based on Popular Density Functional Approximations
    M. Choluj, M. M. Alam, M. T. P. Beerepoot, S. P. Sitkiewicz, E. Matito, K. Ruud, and R. Zalesny
    J. Chem. Theory Comput. 18, 1046 (2022).
14. 1394 Statistical thermodynamics in reversible clustering of gold nanoparticles. A first step towards nanocluster heat engines
    S.A. Mezzasalma, J. Kruse, A.I. Ibarra, A. Arbe, Arantxa and M. Grzelczak
    J. Colloid Interface Sci. 628, 205 (2022).
15. 1395 A study of the performance of classical minimizers in the Quantum Approximate Optimization Algorithm
    M. Fernandez-Pendas, E. F. Combarro, S. Vallecorsa, J. Ranilla, and I. F. Rua
    J. Comput. Appl. Math. 404, 113388 (2022).
16. 1396 The second derivative of the electronic energy with respect to the compression scaling factor in the XP-PCM model: Theory and applications to compression response functions of atoms
    R. Cammi, and B. Chen
    J. Comput. Chem. 43, 1176 (2022).
17. 1397 Statistics of biased tracers in variance-suppressed simulations
    F. Maion, R. E. Angulo, and M. Zennaro
    J. Cosmol. Astropart. Phys. 10, 036 (2022).
18. 1398 DEMNUni: comparing nonlinear power spectra prescriptions in the presence of massive neutrinos and dynamical dark energy
    G. Parimbelli, C. Carbone, J. Bel, B. Bose, M. Calabrese, E. Carella, and M. Zennaro
    J. Cosmol. Astropart. Phys. 11, 041 (2022).
19. 1399 Precursor synthesis and properties of iron and lithium co-doped cadmium oxide
    V. Krasil'nikov, V. Zhukov, E. Chulkov, A. Tyutyunnik, T. Dyachkova, I. Baklanova, O. Gyrdasova, N. Zhuravlev, V. Chistyakov, T. Gao, M. Eisterer, and V. Marchenkov
    J. Electroceram. 48, 127 (2022).
20. 1400 Reassessment of thermochemical energy storage in perovskite-like manganites at comparative studies of RP SrCa3Mn3O10-d vs. orthorhombic Sr0.25Ca0.75MnO3-d
    E. A. Antipinskaya, B. V. Politov, S. A. Petrova, V. P. Zhukov, E. V. Chulkov, A. Y. Suntsov, and V. L. Kozhevnikov
    J. Energy Storage 53, 105175 (2022).