Evaluation of density functional theory for a large and diverse set of organic and inorganic equilibrium structures.
- Published in:
- Journal of Computational Chemistry, 2021, v. 42, n. 22, p. 1590, doi. 10.1002/jcc.26698
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- Article
Works matching IS 01928651 AND DT 2021 AND VI 42 AND IP 22
Results: 7
1
2
ESCASA: Analytical estimation of atomic coordinates from coarse‐grained geometry for nuclear‐magnetic‐resonance‐assisted protein structure modeling. I. Backbone and H<sup>β</sup> protons.
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- Journal of Computational Chemistry, 2021, v. 42, n. 22, p. 1579, doi. 10.1002/jcc.26695
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- Article
3
New developments in the GDIS simulation package: Integration of VASP and USPEX.
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- Journal of Computational Chemistry, 2021, v. 42, n. 22, p. 1602, doi. 10.1002/jcc.26697
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- Publication type:
- Article
4
Novel 6‐hydroxyquinolinone derivatives: Design, synthesis, antimicrobial evaluation, in silico study and toxicity profiling.
- Published in:
- Journal of Computational Chemistry, 2021, v. 42, n. 22, p. 1561, doi. 10.1002/jcc.26693
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- Publication type:
- Article
5
Comparison of the MSMS and NanoShaper molecular surface triangulation codes in the TABI Poisson–Boltzmann solver.
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- Journal of Computational Chemistry, 2021, v. 42, n. 22, p. 1552, doi. 10.1002/jcc.26692
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- Publication type:
- Article
6
Modifying the catalytic preference of alpha‐amylase toward n‐alkanes for bioremediation purposes using in silico strategies.
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- Journal of Computational Chemistry, 2021, v. 42, n. 22, p. 1540, doi. 10.1002/jcc.26562
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- Article
7
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2021, v. 42, n. 22, p. 1535, doi. 10.1002/jcc.26310
- Publication type:
- Article