Works matching IS 01928651 AND DT 2022 AND VI 43 AND IP 17
Results: 6
The second derivative of the electronic energy with respect to the compression scaling factor in the XP‐PCM model: Theory and applications to compression response functions of atoms.
- Published in:
- Journal of Computational Chemistry, 2022, v. 43, n. 17, p. 1176, doi. 10.1002/jcc.26883
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- Article
Exploration of high dimensional free energy landscapes by a combination of temperature‐accelerated sliced sampling and parallel biasing.
- Published in:
- Journal of Computational Chemistry, 2022, v. 43, n. 17, p. 1186, doi. 10.1002/jcc.26882
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- Article
Investigation of water substitution at Ru<sup>II</sup> complexes by conceptual density function theory approach.
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- Journal of Computational Chemistry, 2022, v. 43, n. 17, p. 1161, doi. 10.1002/jcc.26878
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- Article
Alchemical free energy simulations without speed limits. A generic framework to calculate free energy differences independent of the underlying molecular dynamics program.
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- Journal of Computational Chemistry, 2022, v. 43, n. 17, p. 1151, doi. 10.1002/jcc.26877
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- Article
Using steered molecular dynamic tension for assessing quality of computational protein structure models.
- Published in:
- Journal of Computational Chemistry, 2022, v. 43, n. 17, p. 1140, doi. 10.1002/jcc.26876
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- Article
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2022, v. 43, n. 17, p. 1135, doi. 10.1002/jcc.26627
- Publication type:
- Article