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7152 results: 7109 articles and 43 books or book chapters

1. 1961 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).
2. 1962 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).
3. 1963 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).
4. 1964 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).
5. 1965 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).
6. 1966 Superconducting Li10Se electride under pressure
   X. Zhang, Y. Zhao, A. Bergara, and G. Yang
   J. Chem. Phys. 156, 194112 (2022).
7. 1967 Simple evaluation of dynamic disorder effects on exciton transport
   A. Carreras, and D. Casanova
   J. Chem. Phys. 156, 044112 (2022).
8. 1968 Adiabatic electronic flux in molecules and in condensed matter
   R. Resta
   J. Chem. Phys. 156, 204118 (2022).
9. 1969 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).
10. 1970 The nature of the polar covalent bond
    L. Zhao, S. Pan, and G. Frenking
    J. Chem. Phys. 157, 034105 (2022).
11. 1971 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).
12. 1972 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).
13. 1973 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).
14. 1974 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).
15. 1975 Benchmarking GNOF against FCI in challenging systems in one, two, andthree dimensions
    I. Mitxelena, and M. Piris
    J. Chem. Phys. 156, 214102 (2022).
16. 1976 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).
17. 1977 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).
18. 1978 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).
19. 1979 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).
20. 1980 Statistics of biased tracers in variance-suppressed simulations
    F. Maion, R. E. Angulo, and M. Zennaro
    J. Cosmol. Astropart. Phys. 10, 036 (2022).