Concepts, models, and methods in computational heterogeneous catalysis illustrated through CO<sub>2</sub> conversion.
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- WIREs: Computational Molecular Science, 2021, v. 11, n. 4, p. 1, doi. 10.1002/wcms.1530
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- Publication type:
- Article
Works matching IS 17590876 AND DT 2021 AND VI 11 AND IP 4
Results: 12
1
2
Dielectric continuum methods for quantum chemistry.
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- WIREs: Computational Molecular Science, 2021, v. 11, n. 4, p. 1, doi. 10.1002/wcms.1519
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- Article
3
Development and application of quantum mechanics/molecular mechanics methods with advanced polarizable potentials.
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- WIREs: Computational Molecular Science, 2021, v. 11, n. 4, p. 1, doi. 10.1002/wcms.1515
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- Article
4
Modeling molecular kinetics with Milestoning.
- Published in:
- WIREs: Computational Molecular Science, 2021, v. 11, n. 4, p. 1, doi. 10.1002/wcms.1512
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- Article
5
Cover Image, Volume 11, Issue 4.
- Published in:
- WIREs: Computational Molecular Science, 2021, v. 11, n. 4, p. 1, doi. 10.1002/wcms.1555
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- Publication type:
- Article
6
High‐throughput computational materials screening and discovery of optoelectronic semiconductors.
- Published in:
- WIREs: Computational Molecular Science, 2021, v. 11, n. 4, p. 1, doi. 10.1002/wcms.1543
- Publication type:
- Article
7
Expanding the boundaries of ligand–target modeling by exascale calculations.
- Published in:
- WIREs: Computational Molecular Science, 2021, v. 11, n. 4, p. 1, doi. 10.1002/wcms.1535
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- Publication type:
- Article
8
QChASM: Quantum chemistry automation and structure manipulation.
- Published in:
- WIREs: Computational Molecular Science, 2021, v. 11, n. 4, p. 1, doi. 10.1002/wcms.1510
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- Publication type:
- Article
9
One molecule, two states: Single molecular switch on metallic electrodes.
- Published in:
- WIREs: Computational Molecular Science, 2021, v. 11, n. 4, p. 1, doi. 10.1002/wcms.1511
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- Publication type:
- Article
10
Aromaticity of nucleic acid bases.
- Published in:
- WIREs: Computational Molecular Science, 2021, v. 11, n. 4, p. 1, doi. 10.1002/wcms.1509
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- Publication type:
- Article
11
Computational strategies to address the catalytic activity of nanoclusters.
- Published in:
- WIREs: Computational Molecular Science, 2021, v. 11, n. 4, p. 1, doi. 10.1002/wcms.1508
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- Article
12
Issue Information.
- Published in:
- WIREs: Computational Molecular Science, 2021, v. 11, n. 4, p. 1, doi. 10.1002/wcms.1486
- Publication type:
- Article