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Efficient computation of free energy surfaces of chemical reactions using ab initio molecular dynamics with hybrid functionals and plane waves.
- Published in:
- Journal of Computational Chemistry, 2020, v. 41, n. 19, p. 1790, doi. 10.1002/jcc.26222
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- Publication type:
- Article
PSIXAS: A Psi4 plugin for efficient simulations of X‐ray absorption spectra based on the transition‐potential and Δ‐Kohn–Sham method.
- Published in:
- Journal of Computational Chemistry, 2020, v. 41, n. 19, p. 1781, doi. 10.1002/jcc.26219
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- Article
Accurate prediction of relative binding affinities of a series of HIV‐1 protease inhibitors using semi‐empirical quantum mechanical charge.
- Published in:
- Journal of Computational Chemistry, 2020, v. 41, n. 19, p. 1773, doi. 10.1002/jcc.26218
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- Article
Hierarchical parallelization of divide‐and‐conquer density functional tight‐binding molecular dynamics and metadynamics simulations.
- Published in:
- Journal of Computational Chemistry, 2020, v. 41, n. 19, p. 1759, doi. 10.1002/jcc.26217
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- Article
Elucidating the binding mechanism of thione‐containing mercaptopurine and thioguanine drugs to small gold clusters.
- Published in:
- Journal of Computational Chemistry, 2020, v. 41, n. 19, p. 1748, doi. 10.1002/jcc.26216
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- Article
Improving the heterointerface in hybrid organic–inorganic perovskite solar cells by surface engineering: Insights from periodic hybrid density functional theory calculations.
- Published in:
- Journal of Computational Chemistry, 2020, v. 41, n. 19, p. 1740, doi. 10.1002/jcc.26215
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- Article
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2020, v. 41, n. 19, p. 1735, doi. 10.1002/jcc.25948
- Publication type:
- Article
Cover Image, Volume 41, Issue 19.
- Published in:
- Journal of Computational Chemistry, 2020, v. 41, n. 19, p. C1, doi. 10.1002/jcc.25947
- Publication type:
- Article