Automatized protocol and interface to simulate QM/MM time‐resolved transient absorption at TD‐DFT level with COBRAMM.
- Published in:
- Journal of Computational Chemistry, 2022, v. 43, n. 24, p. 1641, doi. 10.1002/jcc.26966
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- Publication type:
- Article
Works by Avagliano, Davide
Results: 4
1
2
Spiropyran Meets Guanine Quadruplexes: Isomerization Mechanism and DNA Binding Modes of Quinolizidine‐Substituted Spiropyran Probes.
- Published in:
- Chemistry - A European Journal, 2020, v. 26, n. 57, p. 13039, doi. 10.1002/chem.202001586
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- Publication type:
- Article
3
In Silico Chemical Experiments in the Age of AI: From Quantum Chemistry to Machine Learning and Back.
- Published in:
- Advanced Materials, 2024, v. 36, n. 30, p. 1, doi. 10.1002/adma.202402369
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- Article
4
Modeling solvent effects and convergence of <sup>31</sup>P‐NMR shielding calculations with COBRAMM.
- Published in:
- Journal of Computational Chemistry, 2024, v. 45, n. 18, p. 1562, doi. 10.1002/jcc.27338
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- Publication type:
- Article