Producing chemically accurate atomic Gaussian process regression models by active learning for molecular simulation.
- Published in:
- Journal of Computational Chemistry, 2022, v. 43, n. 31, p. 2084, doi. 10.1002/jcc.27006
- By:
- Publication type:
- Article
Works matching IS 01928651 AND DT 2022 AND VI 43 AND IP 31
Results: 5
1
2
Branched polyethyleneimine: CHARMM force field and molecular dynamics simulations.
- Published in:
- Journal of Computational Chemistry, 2022, v. 43, n. 31, p. 2072, doi. 10.1002/jcc.27005
- By:
- Publication type:
- Article
3
Density functional theory studies on molecular geometry, spectroscopy, HOMO–LUMO and reactivity descriptors of titanium(IV) and oxidozirconium(IV) complexes of phenylacetohydroxamic acid.
- Published in:
- Journal of Computational Chemistry, 2022, v. 43, n. 31, p. 2060, doi. 10.1002/jcc.27004
- By:
- Publication type:
- Article
4
A coarse‐grained approach to NMR‐data‐assisted modeling of protein structures.
- Published in:
- Journal of Computational Chemistry, 2022, v. 43, n. 31, p. 2047, doi. 10.1002/jcc.27003
- By:
- Publication type:
- Article
5
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2022, v. 43, n. 31, p. 2043, doi. 10.1002/jcc.26683
- Publication type:
- Article