Cartesian constraints in QM/MM optimizations.
- Published in:
- Journal of Computational Chemistry, 2023, v. 44, n. 30, p. 2358, doi. 10.1002/jcc.27202
- By:
- Publication type:
- Article
Works matching IS 01928651 AND DT 2023 AND VI 44 AND IP 30
Results: 6
1
2
Calculating <sup>13</sup>C NMR chemical shifts of large molecules using the eXtended ONIOM method at high accuracy with a low cost.
- Published in:
- Journal of Computational Chemistry, 2023, v. 44, n. 30, p. 2347, doi. 10.1002/jcc.27201
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- Publication type:
- Article
3
Application of conformational space annealing to the protein structure modeling using cryo‐EM maps.
- Published in:
- Journal of Computational Chemistry, 2023, v. 44, n. 30, p. 2332, doi. 10.1002/jcc.27200
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- Publication type:
- Article
4
Quantum mechanical assessment on the optical properties of capsanthin conformers.
- Published in:
- Journal of Computational Chemistry, 2023, v. 44, n. 30, p. 2319, doi. 10.1002/jcc.27199
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- Publication type:
- Article
5
Concerted versus stepwise proton transfer reactions in the [2, 2′‐bipyridyl]‐3‐3′‐diol molecule: A static and dynamic ab‐initio investigation.
- Published in:
- Journal of Computational Chemistry, 2023, v. 44, n. 30, p. 2308, doi. 10.1002/jcc.27198
- By:
- Publication type:
- Article
6
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2023, v. 44, n. 30, p. 2303, doi. 10.1002/jcc.26924
- Publication type:
- Article