Comparative study of density functionals for the description of lithium‐graphite intercalation compounds.
- Published in:
- Journal of Computational Chemistry, 2019, v. 40, n. 27, p. 2400, doi. 10.1002/jcc.26017
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2019 AND VI 40 AND IP 27
Results: 10
1
2
Controlled‐advancement rigid‐body optimization of nanosystems.
- Published in:
- Journal of Computational Chemistry, 2019, v. 40, n. 27, p. 2391, doi. 10.1002/jcc.26016
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- Publication type:
- Article
3
MembrFactory: A Force Field and composition Double Independent Universal Tool for Constructing Polyamide Reverse Osmosis Membranes.
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- Journal of Computational Chemistry, 2019, v. 40, n. 27, p. 2432, doi. 10.1002/jcc.26015
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- Publication type:
- Article
4
Computational Assessment of MLCT versus MC Stabilities in First‐to‐Third‐Row d<sup>6</sup> Pseudo‐Octahedral Transition Metal Complexes.
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- Journal of Computational Chemistry, 2019, v. 40, n. 27, p. 2377, doi. 10.1002/jcc.26014
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- Publication type:
- Article
5
BSSE‐correction scheme for consistent gaussian basis sets of double‐ and triple‐zeta valence with polarization quality for solid‐state calculations.
- Published in:
- Journal of Computational Chemistry, 2019, v. 40, n. 27, p. 2364, doi. 10.1002/jcc.26013
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- Article
6
DFT calculations on molecular structures, HOMO–LUMO study, reactivity descriptors and spectral analyses of newly synthesized diorganotin(IV) 2‐chloridophenylacetohydroxamate complexes.
- Published in:
- Journal of Computational Chemistry, 2019, v. 40, n. 27, p. 2354, doi. 10.1002/jcc.26012
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- Article
7
More bang for your buck: Improved use of GPU nodes for GROMACS 2018.
- Published in:
- Journal of Computational Chemistry, 2019, v. 40, n. 27, p. 2418, doi. 10.1002/jcc.26011
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- Publication type:
- Article
8
GalaxyTongDock: Symmetric and asymmetric ab initio protein–protein docking web server with improved energy parameters.
- Published in:
- Journal of Computational Chemistry, 2019, v. 40, n. 27, p. 2413, doi. 10.1002/jcc.25874
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- Article
9
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2019, v. 40, n. 27, p. 2349, doi. 10.1002/jcc.25444
- Publication type:
- Article
10
Cover Image, Volume 40, Issue 27.
- Published in:
- Journal of Computational Chemistry, 2019, v. 40, n. 27, p. C1, doi. 10.1002/jcc.25464
- Publication type:
- Article