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7283 results: 7223 articles and 60 books or book chapters

1. 101 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).
2. 102 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).
3. 103 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).
4. 104 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).
5. 105 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).
6. 106 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).
7. 107 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).
8. 108 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).
9. 109 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).
10. 110 Machine learned potential for defected single layer hexagonal boron nitride
    J. Janisch, D. Le, and T. S. Rahman
    J. Chem. Phys. 164, 154705 (2026).
11. 111 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).
12. 112 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).
13. 113 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).
14. 114 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).
15. 115 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).
16. 116 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).
17. 117 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).
18. 118 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).
19. 119 Spin-permutation diabatization: A general framework for spin localization and exchange coupling
    A. Omist, and D. Casanova
    J. Chem. Theory Comput. 22, 963 (2026).
20. 120 Quantum interference and aromaticity control in triazine-based molecular junctions: A combined Green's function and density functional theory study
    S. M. Quintero, A. Brotons‐Rufes, I. Casademont‐Reig, A. Poater, M. Solà, S. Posada‐Pérez, and M. Alonso
    J. Comput. Chem. 47, e70371 (2026).