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6950 results: 6907 articles and 43 books or book chapters

1. 1761 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).
2. 1762 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).
3. 1763 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).
4. 1764 Superconducting Li10Se electride under pressure
   X. Zhang, Y. Zhao, A. Bergara, and G. Yang
   J. Chem. Phys. 156, 194112 (2022).
5. 1765 Simple evaluation of dynamic disorder effects on exciton transport
   A. Carreras, and D. Casanova
   J. Chem. Phys. 156, 044112 (2022).
6. 1766 Adiabatic electronic flux in molecules and in condensed matter
   R. Resta
   J. Chem. Phys. 156, 204118 (2022).
7. 1767 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).
8. 1768 The nature of the polar covalent bond
   L. Zhao, S. Pan, and G. Frenking
   J. Chem. Phys. 157, 034105 (2022).
9. 1769 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).
10. 1770 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).
11. 1771 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).
12. 1772 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).
13. 1773 Benchmarking GNOF against FCI in challenging systems in one, two, andthree dimensions
    I. Mitxelena, and M. Piris
    J. Chem. Phys. 156, 214102 (2022).
14. 1774 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).
15. 1775 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).
16. 1776 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).
17. 1777 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).
18. 1778 Statistics of biased tracers in variance-suppressed simulations
    F. Maion, R. E. Angulo, and M. Zennaro
    J. Cosmol. Astropart. Phys. 10, 036 (2022).
19. 1779 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).
20. 1780 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).