Prediction of catalytic activities of bis(imino)pyridine metal complexes by machine learning.
- Published in:
- Journal of Computational Chemistry, 2020, v. 41, n. 11, p. 1064, doi. 10.1002/jcc.26160
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2020 AND VI 41 AND IP 11
Results: 10
1
2
Spin‐inversion mechanisms in O<sub>2</sub> binding to a model heme complex revisited by density function theory calculations.
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- Journal of Computational Chemistry, 2020, v. 41, n. 11, p. 1130, doi. 10.1002/jcc.26159
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- Publication type:
- Article
3
Performance of group additivity methods for predicting the stability of uranyl complexes.
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- Journal of Computational Chemistry, 2020, v. 41, n. 11, p. 1124, doi. 10.1002/jcc.26157
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- Publication type:
- Article
4
Theoretical analysis of the kinetic isotope effect on carboxylation in RubisCO.
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- Journal of Computational Chemistry, 2020, v. 41, n. 11, p. 1116, doi. 10.1002/jcc.26156
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- Publication type:
- Article
5
Monte Carlo simulation and thermodynamic integration applied to protein charge transfer.
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- Journal of Computational Chemistry, 2020, v. 41, n. 11, p. 1105, doi. 10.1002/jcc.26155
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- Publication type:
- Article
6
A novel hybrid method named electron conformational genetic algorithm as a 4D QSAR investigation to calculate the biological activity of the tetrahydrodibenzazosines.
- Published in:
- Journal of Computational Chemistry, 2020, v. 41, n. 11, p. 1091, doi. 10.1002/jcc.26154
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- Publication type:
- Article
7
Improving the predictive quality of time‐dependent density functional theory calculations of the X‐ray emission spectroscopy of organic molecules.
- Published in:
- Journal of Computational Chemistry, 2020, v. 41, n. 11, p. 1081, doi. 10.1002/jcc.26153
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- Publication type:
- Article
8
Excited‐state intramolecular proton transfer driven by conical intersection in hydroxychromones.
- Published in:
- Journal of Computational Chemistry, 2020, v. 41, n. 11, p. 1068, doi. 10.1002/jcc.26152
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- Publication type:
- Article
9
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2020, v. 41, n. 11, p. 1059, doi. 10.1002/jcc.25916
- Publication type:
- Article
10
Cover Image, Volume 41, Issue 11.
- Published in:
- Journal of Computational Chemistry, 2020, v. 41, n. 11, p. C1, doi. 10.1002/jcc.25915
- Publication type:
- Article