Works matching IS 01928651 AND DT 2024 AND VI 45 AND IP 21
Results: 8
Harmonic and anharmonic vibrational computations for biomolecular building blocks: Benchmarking DFT and basis sets by theoretical and experimental IR spectrum of glycine conformers.
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- Journal of Computational Chemistry, 2024, v. 45, n. 21, p. 1846, doi. 10.1002/jcc.27377
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- Article
Using atomic clustering based on structural and electronic descriptors that consider surrounding environment to evaluate local properties of DFT functionals.
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- Journal of Computational Chemistry, 2024, v. 45, n. 21, p. 1870, doi. 10.1002/jcc.27375
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- Article
Do electrostatic interactions make a difference in physics‐based AutoDock4 scoring function?
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- Journal of Computational Chemistry, 2024, v. 45, n. 21, p. 1806, doi. 10.1002/jcc.27373
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- Article
Machine learning for accuracy in density functional approximations.
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- Journal of Computational Chemistry, 2024, v. 45, n. 21, p. 1829, doi. 10.1002/jcc.27366
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- Article
A mountaineering strategy to excited states: Accurate vertical transition energies and benchmarks for substituted benzenes.
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- Journal of Computational Chemistry, 2024, v. 45, n. 21, p. 1791, doi. 10.1002/jcc.27358
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- Article
Improving the reliability of machine learned potentials for modeling inhomogeneous liquids.
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- Journal of Computational Chemistry, 2024, v. 45, n. 21, p. 1821, doi. 10.1002/jcc.27353
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- Article
Neural graph distance embedding for molecular geometry generation.
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- Journal of Computational Chemistry, 2024, v. 45, n. 21, p. 1784, doi. 10.1002/jcc.27349
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- Article
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2024, v. 45, n. 21, p. 1779, doi. 10.1002/jcc.27154
- Publication type:
- Article