Found: 22
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Polaritonic response theory for exact and approximate wave functions.
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- WIREs: Computational Molecular Science, 2024, v. 14, n. 1, p. 1, doi. 10.1002/wcms.1684
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- Article
Revolutionizing peptide‐based drug discovery: Advances in the post‐AlphaFold era.
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- WIREs: Computational Molecular Science, 2024, v. 14, n. 1, p. 1, doi. 10.1002/wcms.1693
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- Article
Computational biophysics meets cryo‐EM revolution in the search for the functional dynamics of biomolecular systems.
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- WIREs: Computational Molecular Science, 2024, v. 14, n. 1, p. 1, doi. 10.1002/wcms.1689
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- Article
Variational determination of the two‐electron reduced density matrix: A tutorial review.
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- WIREs: Computational Molecular Science, 2024, v. 14, n. 1, p. 1, doi. 10.1002/wcms.1702
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- Article
A brief history of amyloid aggregation simulations.
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- WIREs: Computational Molecular Science, 2024, v. 14, n. 1, p. 1, doi. 10.1002/wcms.1703
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- Article
Molecular simulation approaches to study crystal nucleation from solutions: Theoretical considerations and computational challenges.
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- WIREs: Computational Molecular Science, 2024, v. 14, n. 1, p. 1, doi. 10.1002/wcms.1697
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- Article
The kth nearest neighbor method for estimation of entropy changes from molecular ensembles.
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- WIREs: Computational Molecular Science, 2024, v. 14, n. 1, p. 1, doi. 10.1002/wcms.1691
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- Article
Subsystem density‐functional theory (update).
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- WIREs: Computational Molecular Science, 2024, v. 14, n. 1, p. 1, doi. 10.1002/wcms.1700
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- Article
Ring kinematics‐informed conformation space exploration.
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- WIREs: Computational Molecular Science, 2024, v. 14, n. 1, p. 1, doi. 10.1002/wcms.1690
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- Article
Jellyfish: A modular code for wave function‐based electron dynamics simulations and visualizations on traditional and quantum compute architectures.
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- WIREs: Computational Molecular Science, 2024, v. 14, n. 1, p. 1, doi. 10.1002/wcms.1696
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- Article
Ab initio electronic structure calculations based on numerical atomic orbitals: Basic fomalisms and recent progresses.
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- WIREs: Computational Molecular Science, 2024, v. 14, n. 1, p. 1, doi. 10.1002/wcms.1687
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- Article
Simplified quantum chemistry methods to evaluate non‐linear optical properties of large systems.
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- WIREs: Computational Molecular Science, 2024, v. 14, n. 1, p. 1, doi. 10.1002/wcms.1695
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- Article
Toward generalizable structure‐based deep learning models for protein–ligand interaction prediction: Challenges and strategies.
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- WIREs: Computational Molecular Science, 2024, v. 14, n. 1, p. 1, doi. 10.1002/wcms.1705
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- Article
The versatility of the Cholesky decomposition in electronic structure theory.
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- WIREs: Computational Molecular Science, 2024, v. 14, n. 1, p. 1, doi. 10.1002/wcms.1692
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- Article
Complexity of life sciences in quantum and AI era.
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- WIREs: Computational Molecular Science, 2024, v. 14, n. 1, p. 1, doi. 10.1002/wcms.1701
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- Article
Two‐dimensional hypercoordinate chemistry: Challenges and prospects.
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- WIREs: Computational Molecular Science, 2024, v. 14, n. 1, p. 1, doi. 10.1002/wcms.1699
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- Article
Computational methods for unlocking the secrets of potassium channels: Structure, mechanism, and drug design.
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- WIREs: Computational Molecular Science, 2024, v. 14, n. 1, p. 1, doi. 10.1002/wcms.1704
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- Publication type:
- Article
Understanding the prototype catalyst TiO<sub>2</sub> surface with the help of density functional theory calculation.
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- WIREs: Computational Molecular Science, 2024, v. 14, n. 1, p. 1, doi. 10.1002/wcms.1686
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- Article
Chemical complexity challenge: Is multi‐instance machine learning a solution?
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- WIREs: Computational Molecular Science, 2024, v. 14, n. 1, p. 1, doi. 10.1002/wcms.1698
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- Article
Recent advances in deep learning for retrosynthesis.
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- WIREs: Computational Molecular Science, 2024, v. 14, n. 1, p. 1, doi. 10.1002/wcms.1694
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- Article
Issue Information.
- Published in:
- WIREs: Computational Molecular Science, 2024, v. 14, n. 1, p. 1, doi. 10.1002/wcms.1667
- Publication type:
- Article
Correction to "The versatility of the Cholesky decomposition in electronic structure theory".
- Published in:
- 2024
- Publication type:
- Correction Notice