Search Results - "Black, Ellena"

Economical Models for Electron Densities by Black, Ellena K. G., Gill, Peter M. W.

“…We discuss a new theoretical framework for modeling molecular electron densities. Our approach decomposes the total density into contributions from basis…”
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Avoiding Negligible Shell Pairs and Quartets in Electronic Structure Calculations by Black, Ellena K. G., Gilbert, Andrew T. B., McKenzie, Simon C., Gill, Peter M. W.

“…We define a significant shell pair in an electronic structure calculation as one that generates at least one two-electron integral larger than a preset…”
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Novel Inhibitors of DNA Repair Enzyme TDP1 Combining Monoterpenoid and Adamantane Fragments by Mozhaitsev, Evgenii S, Zakharenko, Alexandra L, Suslov, Evgeniy V, Korchagina, Dina V, Zakharova, Olga D, Vasil'eva, Inna A, Chepanova, Arina A, Black, Ellena, Patel, Jinal, Chand, Raina, Reynisson, Jóhannes, Leung, Ivanhoe K H, Volcho, Konstantin P, Salakhutdinov, Nariman F, Lavrik, Olga I

“…The DNA repair enzyme tyrosyl-DNA-phosphodiesterase 1 (TDP1) is a current inhibition target to improve the efficacy of cancer chemotherapy. Previous studies…”
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