R44 GM128480/GM/NIGMS NIH HHS/United States[Grants and Funding] - Search Results

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2021	1
2022	2
2023	1
2025	0

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M-Chem: a Modular Software Package for Molecular Simulation that Spans Scientific Domains.

Witek J, Heindel JP, Guan X, Leven I, Hao H, Naullage P, LaCour A, Sami S, Menger MFSJ, Cofer-Shabica DV, Berquist E, Faraji S, Epifanovsky E, Head-Gordon T. Witek J, et al. Mol Phys. 2023;121(9-10):e2129500. doi: 10.1080/00268976.2022.2129500. Epub 2022 Oct 7. Mol Phys. 2023. PMID: 37470065 Free PMC article.

Faster Exact Exchange for Solids via occ-RI-K: Application to Combinatorially Optimized Range-Separated Hybrid Functionals for Simple Solids with Pseudopotentials Near the Basis Set Limit.

Lee J, Rettig A, Feng X, Epifanovsky E, Head-Gordon M. Lee J, et al. J Chem Theory Comput. 2022 Dec 13;18(12):7336-7349. doi: 10.1021/acs.jctc.2c00742. Epub 2022 Dec 2. J Chem Theory Comput. 2022. PMID: 36459992 Free PMC article.

Approaching the basis set limit in Gaussian-orbital-based periodic calculations with transferability: Performance of pure density functionals for simple semiconductors.

Lee J, Feng X, Cunha LA, Gonthier JF, Epifanovsky E, Head-Gordon M. Lee J, et al. J Chem Phys. 2021 Oct 28;155(16):164102. doi: 10.1063/5.0069177. J Chem Phys. 2021. PMID: 34717349 Free PMC article.

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