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Works matching IS 01928651 AND DT 2022 AND VI 43 AND IP 17

Results: 6

1

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

By:

Cammi, Roberto;
Chen, Bo

Publication type:

Article

2

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

By:

Gupta, Abhinav;
Verma, Shivani;
Javed, Ramsha;
Sudhakar, Suraj;
Srivastava, Saurabh;
Nair, Nisanth N.

Publication type:

Article

3

Alchemical free energy simulations without speed limits. A generic framework to calculate free energy differences independent of the underlying molecular dynamics program.

Published in:

Journal of Computational Chemistry, 2022, v. 43, n. 17, p. 1151, doi. 10.1002/jcc.26877

By:

Wieder, Marcus;
Fleck, Markus;
Braunsfeld, Benedict;
Boresch, Stefan

Publication type:

Article

4

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

By:

Monroe, Lyman;
Kihara, Daisuke

Publication type:

Article

5

Issue Information.

Published in:: Journal of Computational Chemistry, 2022, v. 43, n. 17, p. 1135, doi. 10.1002/jcc.26627
Publication type:: Article

6

Investigation of water substitution at Ru<sup>II</sup> complexes by conceptual density function theory approach.

Published in:

Journal of Computational Chemistry, 2022, v. 43, n. 17, p. 1161, doi. 10.1002/jcc.26878

By:

Ćoćić, Dušan;
Petrović, Biljana;
Puchta, Ralph;
Chrzanowska, Marta;
Katafias, Anna;
van Eldik, Rudi

Publication type:

Article