Works matching IS 01928651 AND DT 2022 AND VI 43 AND IP 10
Results: 7
Complex machine learning model needs complex testing: Examining predictability of molecular binding affinity by a graph neural network.
- Published in:
- Journal of Computational Chemistry, 2022, v. 43, n. 10, p. 728, doi. 10.1002/jcc.26831
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- Article
An ETS‐NOCV‐based computational strategies for the characterization of concerted transition states involving CO<sub>2</sub>.
- Published in:
- Journal of Computational Chemistry, 2022, v. 43, n. 10, p. 717, doi. 10.1002/jcc.26829
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- Article
Structures and properties of ionic crystals and condensed phase ionic liquids predicted with the generalized energy‐based fragmentation method.
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- Journal of Computational Chemistry, 2022, v. 43, n. 10, p. 704, doi. 10.1002/jcc.26828
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- Article
Deep generative models for ligand‐based de novo design applied to multi‐parametric optimization.
- Published in:
- Journal of Computational Chemistry, 2022, v. 43, n. 10, p. 692, doi. 10.1002/jcc.26826
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- Article
Towards optimal boundary integral formulations of the Poisson–Boltzmann equation for molecular electrostatics.
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- Journal of Computational Chemistry, 2022, v. 43, n. 10, p. 674, doi. 10.1002/jcc.26825
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- Article
Separation of hydrocarbon mixture of neopentane and n‐hexane using NaY zeolite: Large distinct diffusivity.
- Published in:
- Journal of Computational Chemistry, 2022, v. 43, n. 10, p. 660, doi. 10.1002/jcc.26824
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- Article
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2022, v. 43, n. 10, p. 655, doi. 10.1002/jcc.26599
- Publication type:
- Article