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Simultaneous parametrization of torsional and third‐neighbor interaction terms in force‐field development: The LLS‐SC algorithm.
- Published in:
- Journal of Computational Chemistry, 2022, v. 43, n. 9, p. 644, doi. 10.1002/jcc.26819
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- Article
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2022, v. 43, n. 9, p. 583, doi. 10.1002/jcc.26595
- Publication type:
- Article
Guide to tuning the chalcone molecular properties based on the push‐pull effect energy scale created via the molecular tailoring approach.
- Published in:
- Journal of Computational Chemistry, 2022, v. 43, n. 9, p. 631, doi. 10.1002/jcc.26827
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- Article
Identification of novel inhibitors for Prp protein of Mycobacterium tuberculosis by structure based drug design, and molecular dynamics simulations.
- Published in:
- Journal of Computational Chemistry, 2022, v. 43, n. 9, p. 619, doi. 10.1002/jcc.26823
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- Publication type:
- Article
The influence of tetrel bonds on the acidities of group 14 tetrafluoride ‐ inorganic acid complexes.
- Published in:
- Journal of Computational Chemistry, 2022, v. 43, n. 9, p. 611, doi. 10.1002/jcc.26822
- Publication type:
- Article
Search for transition states with external forces.
- Published in:
- Journal of Computational Chemistry, 2022, v. 43, n. 9, p. 598, doi. 10.1002/jcc.26821
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- Publication type:
- Article
Improving the scaling and performance of multiple time stepping‐based molecular dynamics with hybrid density functionals.
- Published in:
- Journal of Computational Chemistry, 2022, v. 43, n. 9, p. 588, doi. 10.1002/jcc.26816
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- Article