Kara E. Ranaghan, Darya Shchepanovska, Simon J. Bennie, Narin Lawan, Stephen J. Macrae, Jolanta Zurek, Frederick R. Manby, Adrian J. Mulholland. Projector-Based Embedding Eliminates Density Functional Dependence for QM/MM Calculations of Reactions in Enzymes and Solution. Journal of Chemical Information and Computer Sciences, 59(5):2063-2078, 2019. [doi]
@article{RanaghanSBLMZMM19,
title = {Projector-Based Embedding Eliminates Density Functional Dependence for QM/MM Calculations of Reactions in Enzymes and Solution},
author = {Kara E. Ranaghan and Darya Shchepanovska and Simon J. Bennie and Narin Lawan and Stephen J. Macrae and Jolanta Zurek and Frederick R. Manby and Adrian J. Mulholland},
year = {2019},
doi = {10.1021/acs.jcim.8b00940},
url = {https://doi.org/10.1021/acs.jcim.8b00940},
researchr = {https://researchr.org/publication/RanaghanSBLMZMM19},
cites = {0},
citedby = {0},
journal = {Journal of Chemical Information and Computer Sciences},
volume = {59},
number = {5},
pages = {2063-2078},
}