Conformational energies of biomolecules in solution: Extending the MPCONF196 benchmark with explicit water molecules.
- Published in:
- Journal of Computational Chemistry, 2024, v. 45, n. 7, p. 419, doi. 10.1002/jcc.27248
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2024 AND VI 45 AND IP 7
Results: 6
1
2
Ab initio studies of counterion effects in molecular quantum‐dot cellular automata.
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- Journal of Computational Chemistry, 2024, v. 45, n. 7, p. 392, doi. 10.1002/jcc.27247
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- Publication type:
- Article
3
Electronic structure of Li<sub>1,2,3</sub><sup>+,0,–</sup> and nature of the bonding in Li<sub>2,3</sub><sup>+,0,–</sup>.
- Published in:
- Journal of Computational Chemistry, 2024, v. 45, n. 7, p. 405, doi. 10.1002/jcc.27246
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- Publication type:
- Article
4
Development of CHARMM compatible force field parameters and molecular dynamics simulations for the pesticide flupyradifurone.
- Published in:
- Journal of Computational Chemistry, 2024, v. 45, n. 7, p. 377, doi. 10.1002/jcc.27245
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- Publication type:
- Article
5
Decoding energy decomposition analysis: Machine‐learned Insights on the impact of the density functional on the bonding analysis.
- Published in:
- Journal of Computational Chemistry, 2024, v. 45, n. 7, p. 368, doi. 10.1002/jcc.27244
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- Publication type:
- Article
6
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2024, v. 45, n. 7, p. 363, doi. 10.1002/jcc.27140
- Publication type:
- Article