eSHAFTS: Integrated and graphical drug design software based on 3D molecular similarity.
- Published in:
- Journal of Computational Chemistry, 2019, v. 40, n. 6, p. 826, doi. 10.1002/jcc.25769
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2019 AND VI 40 AND IP 6
Results: 8
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Analytic atomic gradients in the fermi‐löwdin orbital self‐interaction correction.
- Published in:
- Journal of Computational Chemistry, 2019, v. 40, n. 6, p. 820, doi. 10.1002/jcc.25767
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- Publication type:
- Article
3
How does the NMR thermometer work? Application of combined quantum molecular dynamics and GIPAW calculations into the study of lead nitrate.
- Published in:
- Journal of Computational Chemistry, 2019, v. 40, n. 6, p. 811, doi. 10.1002/jcc.25766
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- Publication type:
- Article
4
Nonadiabatic scattering of NO off Au<sub>3</sub> clusters: A simple and robust diabatic state manifold generation method for multiconfigurational wavefunctions.
- Published in:
- Journal of Computational Chemistry, 2019, v. 40, n. 6, p. 794, doi. 10.1002/jcc.25764
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- Publication type:
- Article
5
Generalized Prediction of Enthalpies of Formation Using DLPNO‐CCSD(T) Ab Initio Calculations for Molecules Containing the Elements H, C, N, O, F, S, Cl, Br.
- Published in:
- Journal of Computational Chemistry, 2019, v. 40, n. 6, p. 768, doi. 10.1002/jcc.25763
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- Publication type:
- Article
6
ACCDB: A collection of chemistry databases for broad computational purposes.
- Published in:
- Journal of Computational Chemistry, 2019, v. 40, n. 6, p. 839, doi. 10.1002/jcc.25761
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- Publication type:
- Article
7
Cover Image, Volume 40, Issue 6.
- Published in:
- Journal of Computational Chemistry, 2019, v. 40, n. 6, p. C1, doi. 10.1002/jcc.25464
- Publication type:
- Article
8
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2019, v. 40, n. 6, p. 763, doi. 10.1002/jcc.25463
- Publication type:
- Article