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A combined Monte Carlo/DFT approach to simulate UV‐vis spectra of molecules and aggregates: Merocyanine dyes as a case study.
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- Journal of Computational Chemistry, 2021, v. 42, n. 15, p. 1054, doi. 10.1002/jcc.26505
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Cover Image.
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- Journal of Computational Chemistry, 2021, v. 42, n. 14, p. 1, doi. 10.1002/jcc.26543
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Assessing challenging intra‐ and inter‐molecular charge‐transfer excitations energies with double‐hybrid density functionals.
- Published in:
- Journal of Computational Chemistry, 2021, v. 42, n. 14, p. 970, doi. 10.1002/jcc.26517
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- Article
Double hybrids and time‐dependent density functional theory: An implementation and benchmark on charge transfer excited states.
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- Journal of Computational Chemistry, 2020, v. 41, n. 13, p. 1242, doi. 10.1002/jcc.26170
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- Article
Molecular dynamics simulations of a lithium/sodium carbonate mixture.
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- Journal of Molecular Modeling, 2016, v. 22, n. 3, p. 1, doi. 10.1007/s00894-016-2921-4
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- Article