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Works matching IS 17590876 AND DT 2024 AND VI 14 AND IP 2

Results: 5

1

Computational high-pressure chemistry: Ab initio simulations of atoms, molecules, and extended materials in the gigapascal regime.

Published in:

WIREs: Computational Molecular Science, 2024, v. 14, n. 2, p. 1, doi. 10.1002/wcms.1708

By:

Zeller, Felix;
Chieh-Min Hsieh;
Dononelli, Wilke;
Neudecker, Tim

Publication type:

Article

2

Diffusion models in protein structure and docking.

Published in:

WIREs: Computational Molecular Science, 2024, v. 14, n. 2, p. 1, doi. 10.1002/wcms.1711

By:

Yim, Jason;
Stärk, Hannes;
Corso, Gabriele;
Jing, Bowen;
Barzilay, Regina;
Jaakkola, Tommi S.

Publication type:

Article

3

Making quantum chemistry compressive and expressive: Toward practical ab-initio simulation.

Published in:

WIREs: Computational Molecular Science, 2024, v. 14, n. 2, p. 1, doi. 10.1002/wcms.1706

By:

Jun Yang

Publication type:

Article

4

Enhanced sampling strategies for molecular simulation of DNA.

Published in:

WIREs: Computational Molecular Science, 2024, v. 14, n. 2, p. 1, doi. 10.1002/wcms.1712

By:

Mohr, Bernadette;
van Heesch, Thor;
de Alba Ortíz, Alberto Pérez;
Vreede, Jocelyne

Publication type:

Article

5

The role of stereochemistry in combustion processes.

Published in:

WIREs: Computational Molecular Science, 2024, v. 14, n. 2, p. 1, doi. 10.1002/wcms.1710

By:

Elliott, Sarah N.;
Moore III, Kevin B.;
Mulvihill, Clayton R.;
Copan, Andreas V.;
Maffei, Luna Pratali;
Klippenstein, Stephen J.

Publication type:

Article