Search Results - "Solovyeva, Alisa"

Describing long-range charge-separation processes with subsystem density-functional theory by Solovyeva, Alisa, Pavanello, Michele, Neugebauer, Johannes

“…Long-range charge-transfer processes in extended systems are difficult to describe with quantum chemical methods. In particular, cost-effective (non-hybrid)…”
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Hit me with your best shot: Integrated hit discovery for the next generation of drug targets by Ashraf, S. Neha, Blackwell, J. Henry, Holdgate, Geoffrey A., Lucas, Simon C.C., Solovyeva, Alisa, Storer, R. Ian, Whitehurst, Benjamin C.

“…•Identifying good-quality start points is essential for small-molecule drug discovery.•There are an increasing number of challenging targets entering drug…”
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Spin densities from subsystem density-functional theory: assessment and application to a photosynthetic reaction center complex model by Solovyeva, Alisa, Pavanello, Michele, Neugebauer, Johannes

“…Subsystem density-functional theory (DFT) is a powerful and efficient alternative to Kohn-Sham DFT for large systems composed of several weakly interacting…”
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Rapid yet accurate first principle based predictions of alkali halide crystal phases using alchemical perturbation by Solovyeva, Alisa, von Lilienfeld, O. Anatole

“…We assess the predictive power of alchemical perturbations for estimating fundamental properties in ionic crystals. Using density functional theory we have…”
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