Automated input structure generation for single‐ended reaction path optimizations.
- Published in:
- Journal of Computational Chemistry, 2022, v. 43, n. 24, p. 1662, doi. 10.1002/jcc.26969
- By:
- Publication type:
- Article
Works matching IS 01928651 AND DT 2022 AND VI 43 AND IP 24
Results: 7
1
2
Conformational distributions of helical perfluoroalkyl substances and impacts on stability.
- Published in:
- Journal of Computational Chemistry, 2022, v. 43, n. 24, p. 1656, doi. 10.1002/jcc.26967
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- Publication type:
- Article
3
Automatized protocol and interface to simulate QM/MM time‐resolved transient absorption at TD‐DFT level with COBRAMM.
- Published in:
- Journal of Computational Chemistry, 2022, v. 43, n. 24, p. 1641, doi. 10.1002/jcc.26966
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- Publication type:
- Article
4
Explicit solvent repulsive scaling replica exchange molecular dynamics (RS‐REMD) in molecular modeling of protein‐glycosaminoglycan complexes.
- Published in:
- Journal of Computational Chemistry, 2022, v. 43, n. 24, p. 1633, doi. 10.1002/jcc.26965
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- Publication type:
- Article
5
Physical insight into the entropy‐driven ion association.
- Published in:
- Journal of Computational Chemistry, 2022, v. 43, n. 24, p. 1621, doi. 10.1002/jcc.26963
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- Publication type:
- Article
6
Conformational preferences of endohedral metallofullerenes on Ag, Au, and MgO surfaces: Theoretical studies.
- Published in:
- Journal of Computational Chemistry, 2022, v. 43, n. 24, p. 1614, doi. 10.1002/jcc.26962
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- Publication type:
- Article
7
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2022, v. 43, n. 24, p. 1609, doi. 10.1002/jcc.26655
- Publication type:
- Article