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7294 results: 7234 articles and 60 books or book chapters

1. 101 Band gap renormalization drives ultrafast charge separation and slow recombination in covalently functionalized carbon nanotubes: Nonadiabatic molecular dynamics simulation
   U. Chowdhury, S. Mondal, S. Dey, A. R. Das, R. Sarkar, M. Chaudhary, A. S. Vasenko, O. V. Prezhdo, and S. Pal
   J. Am. Chem. Soc. 148, 24538 (2026).
2. 102 Direct experimental evidence of transient Auδ+ oxide in Au electrooxidation
   J. Redondo, A. Etxebarria, P. K. Samal, L. Albons, R. F. Climent, S. Auras, B. Smid, X. Ju, P. Matvija, F. Schiller, M. Setvin, J. Myslivecek, and S. Barja
   J. Am. Chem. Soc. 148, 12587 (2026).
3. 103 Open- and closed-shell roles of sensitizer and annihilato in pseudo-single component mixtures for ppconversion
   K. D. Richards, W. Wang, P. Thielert, J. D. Green, J. M. Hudson, C. Tonnele, D. Casanova, Y. Olivier, T. J. H. Hele, S. Richert, F. Li, and E. W. Evans
   J. Am. Chem. Soc. , (2026).
4. 104 Emergent heavy-fermion physics in a family of topological insulators RAsS (R = Y, La, and Sm)
   I. Robredo, Y. Fang, L. Chen, N. Zaremba, Y. Prots, M. Krnel, M. Konig, M. I. Iraola, T. Doert, J. van den Brink, C. Felser, Q. Si, E. Svanidze, and M. G. Vergniory
   J. Am. Chem. Soc. 148, 12979 (2026).
5. 105 Proactive resource management for low-carbon cement: Application of low-grade clays in limestone calcined clay cement (LC3)
   Z. Zhang, Y. Chen, L. Cai, W. Cao, Z. Lv, M. Ye, Q. Yu, and S. Yin
   J. Build. Eng. 121, 115604 (2026).
6. 106 Computational Analysis of ELOVL6 Structure and Inhibition for RationalDrug Design
   M. G. Ibarluzea, R. Ramis, M. Fuentetaja, F. J. Gil-Bea, G. Gerenu, A. Lopez De Munain, J. M. Aizpurua, J. I. Miranda, A. Bergara, and A. Leonardo
   J. Chem Inf. Model. 66, 7264 (2026).
7. 107 MartiniSurf: Automated simulations of surface-immobilized biomolecular systems with Martini
   J. C. Jimenez-Garcia, F. Lopez-Gallego, X. Lopez, and D. De Sancho
   J. Chem Inf. Model. , (2026).
8. 108 A Python-based module for exploring machine learning-inspired optimization algorithms using quantum chemistry
   J. F. H. Lew-Yee, E. Rezabal, X. Lopez, M. Piris, and J. M. Mercero
   J. Chem. Educ. 103, 3929 (2026).
9. 109 Differential equilibration in cis- and trans-ceramide monolayers: A molecular dynamics study
   L. Saiz, J. M. G. Vilar, F. M. Goni, and A. Alonso
   J. Chem. Phys. 164, 185102 (2026).
10. 110 Molecular contributions to the thermal neutron cross sections of O2, N2, and air
    M. Simoni, F. Fernandez-Alonso, T. Giovannini, M. Krzystyniak, J. I. M. Damian, A. Marsicano, M. Martellucci, T. Minniti, R. Senesi, M. Sorbara, and G. Romanelli
    J. Chem. Phys. 164, 134109 (2026).
11. 111 Interplay between electronic and phononic energy dissipation channels in the adsorption of CO on Cu(110)
    C. A. Tachino, F. J. Gonzalez, A. S. Muzas, J. I. Juaristi, M. Alducin, and H. F. Busnengo
    J. Chem. Phys. 164, 224703 (2026).
12. 112 Machine learned potential for defected single layer hexagonal boron nitride
    J. Janisch, D. Le, and T. S. Rahman
    J. Chem. Phys. 164, 154705 (2026).
13. 113 Mixed quantum-classical simulations of intramolecular singlet fission
    R. Smorka, J. E. Runeson, M. Thoss, S. R. Reddy, P. B. Coto, J. R. Mannouch, and J. O. Richardson
    J. Chem. Phys. 165, 034302 (2026).
14. 114 DoNOF 2.0: A modern open-source electronic structure program for natural orbital functionals
    J. F. H. Lew-Yee, I. Mitxelena, J. M. del Campo, and M. Piris
    J. Chem. Phys. 164, 072501 (2026).
15. 115 Asymmetry and coverage dependence in two-pulse correlation measurements of CO photodesorption from Pd(111): Insights from theory
    R. Bombin, A. S. Muzas, A. Serrano Jimenez, J. I. Juaristi, and M. Alducin
    J. Chem. Phys. 164, 064709 (2026).
16. 116 From quantum mechanics to coarse-grained models: bridging the gap toward polymer rational design
    A. Semmeq, A. Ugartemendia, A. Mossa, S. Coiai, G. Brancolini, and G. Prampolini
    J. Chem. Theory Comput. 22, 5210 (2026).
17. 117 Anharmonic effects revealed by temperature-dependent phonon lifetimes and thermal conductivities in a π-conjugated molecular crystal
    G. Santamaria, F. Siddi, A. Carreras, R. Dettori, M. Simoncelli, C. Melis, D. Casanova, and D. Beljonne
    J. Chem. Theory Comput. 22, 5742 (2026).
18. 118 5-and 6-Membered rings: A Natural Orbital Functional study
    I. Mitxelena, J. F. H. Lew-Yee, and M. Piris
    J. Chem. Theory Comput. 22, 2799 (2026).
19. 119 Unraveling charge and energy transfer in a singlet fission donor-acceptor complex: An ab initio quantum dynamical study
    K. S. Thalmann, P. B. Coto, and M. Thoss
    J. Chem. Theory Comput. 22, 2129 (2026).
20. 120 Effect of pressure on molecular and transition-state geometries
    J. Laranjeira, R. Lang, R. Cammi, and B. Chen
    J. Chem. Theory Comput. 22, 2299 (2026).