Thomas Young Centre

Maximally localized Wannier functions: Theory and applications

Nicola Marzari, Arash A. Mostofi, Jonathan R. Yates et al. · Reviews of Modern Physics · 2012 · 3.1K citations · Full text

Spectral Theory, Engineering, Microlocal Analysis +17

Wannier90 as a community code: new features and applications

Journal of Physics Condensed Matter · 2019 · 1.6K citations · Full text

Promoting transparency and reproducibility in enhanced molecular simulations

Massimiliano Bonomi · Nature Methods · 2019 · 1.2K citations · Full text

Engineering, Molecular Biology, Enhanced Molecular Simulations +6

Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory

Jiří Klimeš, Angelos Michaelides · The Journal of Chemical Physics · 2012 · 1.1K citations · Full text

Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations

Chemical Reviews · 2016 · 887 citations · Full text