Searching for local order parameters to classify water structures at triple points.
- Published in:
- Journal of Computational Chemistry, 2021, v. 42, n. 24, p. 1720, doi. 10.1002/jcc.26707
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2021 AND VI 42 AND IP 24
Results: 7
1
2
Exploration of potential inhibitors for tuberculosis via structure‐based drug design, molecular docking, and molecular dynamics simulation studies.
- Published in:
- Journal of Computational Chemistry, 2021, v. 42, n. 24, p. 1736, doi. 10.1002/jcc.26712
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- Publication type:
- Article
3
PyUNIxMD: A Python‐based excited state molecular dynamics package.
- Published in:
- Journal of Computational Chemistry, 2021, v. 42, n. 24, p. 1755, doi. 10.1002/jcc.26711
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- Publication type:
- Article
4
Rational design of pincer‐nickel complexes for catalytic cyanomethylation of benzaldehyde: A systematic DFT study.
- Published in:
- Journal of Computational Chemistry, 2021, v. 42, n. 24, p. 1728, doi. 10.1002/jcc.26708
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- Publication type:
- Article
5
First‐principles based theoretical investigation of impact of polyolefin structure on photooxidation behavior.
- Published in:
- Journal of Computational Chemistry, 2021, v. 42, n. 24, p. 1710, doi. 10.1002/jcc.26702
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- Publication type:
- Article
6
SEQCROW: A ChimeraX bundle to facilitate quantum chemical applications to complex molecular systems.
- Published in:
- Journal of Computational Chemistry, 2021, v. 42, n. 24, p. 1750, doi. 10.1002/jcc.26700
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- Publication type:
- Article
7
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2021, v. 42, n. 24, p. 1705, doi. 10.1002/jcc.26318
- Publication type:
- Article