High‐order harmonic generation by static coherent states method in single‐electron atomic and molecular systems.
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- Journal of Computational Chemistry, 2021, v. 42, n. 18, p. 1312, doi. 10.1002/jcc.26549
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2021 AND VI 42 AND IP 18
Results: 7
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A computational investigation of the selectivity and mechanism of the Lewis acid catalyzed oxa‐Diels–Alder cycloaddition of substituted diene with benzaldehyde.
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- Journal of Computational Chemistry, 2021, v. 42, n. 18, p. 1296, doi. 10.1002/jcc.26547
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- Article
3
Uncertainty of exchange‐correlation functionals in density functional theory calculations for lithium‐based solid electrolytes on the case study of lithium phosphorus oxynitride.
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- Journal of Computational Chemistry, 2021, v. 42, n. 18, p. 1283, doi. 10.1002/jcc.26546
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- Article
4
MoSDeF Cassandra: A complete Python interface for the Cassandra Monte Carlo software.
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- Journal of Computational Chemistry, 2021, v. 42, n. 18, p. 1321, doi. 10.1002/jcc.26544
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- Article
5
The best density functional theory functional for the prediction of <sup>1</sup>H and <sup>13</sup>C chemical shifts of protonated alkylpyrroles.
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- Journal of Computational Chemistry, 2021, v. 42, n. 18, p. 1248, doi. 10.1002/jcc.26540
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- Publication type:
- Article
6
On the use of multiple‐time‐step algorithms to save computing effort in molecular dynamics simulations of proteins.
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- Journal of Computational Chemistry, 2021, v. 42, n. 18, p. 1263, doi. 10.1002/jcc.26541
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- Article
7
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2021, v. 42, n. 18, p. 1243, doi. 10.1002/jcc.26295
- Publication type:
- Article