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6848 results: 6810 articles and 38 books or book chapters

1. 1661 Phenanthrene-Extended Phenazine Dication: An Electrochromic Conformational Switch Presenting Dual Reactivity
   J. Dosso, B. Bartolomei, N. Demitri, F. P. Cossio, and M. Prato
   J. Am. Chem. Soc. 144, 7295 (2022).
2. 1662 Active site dynamics and catalytic mechanism in arabinan hydrolysis catalyzed by GH43 endo-arabinanase from QM/MM molecular dynamics simulation and potential energy surface
   W. Meelua, T. Wanjai, N. Thinkumrob, J. Olah, I. Mujika, J. R. Ketudat-Cairns, S. Hannongbua, and J. Jitonnom
   J. Biomol. Struct. Dyn. 40, 7439 (2022).
3. 1663 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).
4. 1664 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).
5. 1665 Superconducting Li10Se electride under pressure
   X. Zhang, Y. Zhao, A. Bergara, and G. Yang
   J. Chem. Phys. 156, 194112 (2022).
6. 1666 Simple evaluation of dynamic disorder effects on exciton transport
   A. Carreras, and D. Casanova
   J. Chem. Phys. 156, 044112 (2022).
7. 1667 Adiabatic electronic flux in molecules and in condensed matter
   R. Resta
   J. Chem. Phys. 156, 204118 (2022).
8. 1668 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).
9. 1669 The nature of the polar covalent bond
   L. Zhao, S. Pan, and G. Frenking
   J. Chem. Phys. 157, 034105 (2022).
10. 1670 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).
11. 1671 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).
12. 1672 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).
13. 1673 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).
14. 1674 Benchmarking GNOF against FCI in challenging systems in one, two, andthree dimensions
    I. Mitxelena, and M. Piris
    J. Chem. Phys. 156, 214102 (2022).
15. 1675 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).
16. 1676 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).
17. 1677 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).
18. 1678 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).
19. 1679 Statistics of biased tracers in variance-suppressed simulations
    F. Maion, R. E. Angulo, and M. Zennaro
    J. Cosmol. Astropart. Phys. 10, 036 (2022).
20. 1680 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).