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6643 results: 6603 articles and 40 books or book chapters

1. 1441 Solid-State Pathway Control via Reaction-Directing Heteroatoms: Ordered Pyridazine Nanothreads through Selective Cycloaddition
   S. G. Dunning, L. Zhu, B. Chen, S. Chariton, V. B. Prakapenka, M. Somayazulu, and T. A. Strobel
   J. Am. Chem. Soc. 144, 2073 (2022).
2. 1442 Theoretical studies of furan and thiophene nanothreads: structures, cycloaddition barriers, and activation volumes
   B. Chen, V. H. Crespi, and R. Hoffmann
   J. Am. Chem. Soc. 144, 9044 (2022).
3. 1443 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).
4. 1444 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).
5. 1445 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).
6. 1446 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).
7. 1447 Superconducting Li10Se electride under pressure
   X. Zhang, Y. Zhao, A. Bergara, and G. Yang
   J. Chem. Phys. 156, 194112 (2022).
8. 1448 Simple evaluation of dynamic disorder effects on exciton transport
   A. Carreras, and D. Casanova
   J. Chem. Phys. 156, 044112 (2022).
9. 1449 Adiabatic electronic flux in molecules and in condensed matter
   R. Resta
   J. Chem. Phys. 156, 204118 (2022).
10. 1450 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).
11. 1451 The nature of the polar covalent bond
    L. Zhao, S. Pan, and G. Frenking
    J. Chem. Phys. 157, 034105 (2022).
12. 1452 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).
13. 1453 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).
14. 1454 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).
15. 1455 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).
16. 1456 Benchmarking GNOF against FCI in challenging systems in one, two, andthree dimensions
    I. Mitxelena, and M. Piris
    J. Chem. Phys. 156, 214102 (2022).
17. 1457 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).
18. 1458 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).
19. 1459 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).
20. 1460 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).