Pnictogen bond‐driven control of the molecular interaction between organophosphorus and acetylcholinesterase enzyme.
- Published in:
- Journal of Computational Chemistry, 2024, v. 45, n. 15, p. 1303, doi. 10.1002/jcc.27328
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2024 AND VI 45 AND IP 15
Results: 11
1
2
Quantum cluster equilibrium theory applied to liquid ammonia.
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- Journal of Computational Chemistry, 2024, v. 45, n. 15, p. 1279, doi. 10.1002/jcc.27327
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- Publication type:
- Article
3
On the antibacterial photodynamic inactivation mechanism of Emodin and Dermocybin natural photosensitizers: A theoretical investigation.
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- Journal of Computational Chemistry, 2024, v. 45, n. 15, p. 1254, doi. 10.1002/jcc.27326
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- Article
4
A density‐fitting implementation of the density‐based basis‐set correction method.
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- Journal of Computational Chemistry, 2024, v. 45, n. 15, p. 1247, doi. 10.1002/jcc.27325
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- Publication type:
- Article
5
"On‐the‐fly" Crystal: How to reliably and automatically characterize and construct potential energy surfaces.
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- Journal of Computational Chemistry, 2024, v. 45, n. 15, p. 1261, doi. 10.1002/jcc.27324
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- Publication type:
- Article
6
FFLUX molecular simulations driven by atomic Gaussian process regression models.
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- Journal of Computational Chemistry, 2024, v. 45, n. 15, p. 1235, doi. 10.1002/jcc.27323
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- Publication type:
- Article
7
Reinforcement learning for in silico determination of adsorbate—substrate structures.
- Published in:
- Journal of Computational Chemistry, 2024, v. 45, n. 15, p. 1289, doi. 10.1002/jcc.27322
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- Publication type:
- Article
8
PyRETIS 3: Conquering rare and slow events without boundaries.
- Published in:
- Journal of Computational Chemistry, 2024, v. 45, n. 15, p. 1224, doi. 10.1002/jcc.27319
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- Publication type:
- Article
9
Theoretical prediction of closed‐shell paramagnetism for scandium and yttrium hydride.
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- Journal of Computational Chemistry, 2024, v. 45, n. 15, p. 1215, doi. 10.1002/jcc.27305
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- Publication type:
- Article
10
Novel machine learning insights into the QM7b and QM9 quantum mechanics datasets.
- Published in:
- Journal of Computational Chemistry, 2024, v. 45, n. 15, p. 1193, doi. 10.1002/jcc.27295
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- Article
11
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2024, v. 45, n. 15, p. 1187, doi. 10.1002/jcc.27148
- Publication type:
- Article