Found: 12
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Exploring paths of chemical transformations in molecular and periodic systems: An approach utilizing force.
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- WIREs: Computational Molecular Science, 2021, v. 11, n. 6, p. 1, doi. 10.1002/wcms.1538
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Dimensionality reduction of complex reaction networks in heterogeneous catalysis: From linear‐scaling relationships to statistical learning techniques.
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- WIREs: Computational Molecular Science, 2021, v. 11, n. 6, p. 1, doi. 10.1002/wcms.1540
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- Article
Relativistic coupled‐cluster and equation‐of‐motion coupled‐cluster methods.
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- WIREs: Computational Molecular Science, 2021, v. 11, n. 6, p. 1, doi. 10.1002/wcms.1536
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- Article
Rational design of allosteric modulators: Challenges and successes.
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- WIREs: Computational Molecular Science, 2021, v. 11, n. 6, p. 1, doi. 10.1002/wcms.1529
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- Article
Theoretical modeling for interfacial catalysis.
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- WIREs: Computational Molecular Science, 2021, v. 11, n. 6, p. 1, doi. 10.1002/wcms.1531
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- Article
Cover Image, Volume 11, Issue 6.
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- WIREs: Computational Molecular Science, 2021, v. 11, n. 6, p. 1, doi. 10.1002/wcms.1586
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- Article
Finite temperature quantum dynamics of complex systems: Integrating thermo‐field theories and tensor‐train methods.
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- WIREs: Computational Molecular Science, 2021, v. 11, n. 6, p. 1, doi. 10.1002/wcms.1539
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- Article
Computational investigations of polymerase enzymes: Structure, function, inhibition, and biotechnology.
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- WIREs: Computational Molecular Science, 2021, v. 11, n. 6, p. 1, doi. 10.1002/wcms.1534
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- Article
Investigations of water/oxide interfaces by molecular dynamics simulations.
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- WIREs: Computational Molecular Science, 2021, v. 11, n. 6, p. 1, doi. 10.1002/wcms.1537
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- Article
Gator: A Python‐driven program for spectroscopy simulations using correlated wave functions.
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- WIREs: Computational Molecular Science, 2021, v. 11, n. 6, p. 1, doi. 10.1002/wcms.1528
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- Article
Modeling of the spectroscopy of core electrons with density functional theory.
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- WIREs: Computational Molecular Science, 2021, v. 11, n. 6, p. 1, doi. 10.1002/wcms.1527
- Publication type:
- Article
Issue Information.
- Published in:
- WIREs: Computational Molecular Science, 2021, v. 11, n. 6, p. 1, doi. 10.1002/wcms.1488
- Publication type:
- Article