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Theoretical and Computational Chemistry

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Frozen-Density Embedding Theory

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4 results in Keywords: Frozen-Density Embedding Theory

Theoretical and Computational Chemistry

Computational Investigation of the Spin-Density Asymmetry in Photosynthetic Reaction Center Models from First Principles

Denis Artiukhin, Patrick Eschenbach, Johannes Neugebauer

Version 2 posted 31 March 2020

632

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Theoretical and Computational Chemistry

Theoretical Assessment of Hinge-Type Models for Electron Donors in Reaction Centers of Photosystems I and II as Well as of Purple Bacteria

Denis Artiukhin, Patrick Eschenbach, Jörg Matysik, Johannes Neugebauer

Version 1 posted 27 November 2020

341

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Theoretical and Computational Chemistry

The significance of negativity of the target density in Frozen-Density Embedding Theory based simulations

Niccolò Ricardi, Cristina Elizabeth González-Espinoza, Tomasz Adam Wesołowski

Version 1 posted 15 April 2022

76

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Theoretical and Computational Chemistry

Embedding non-rigid solutes in an averaged environment: a case study on rhodopsins

Niccolò Ricardi, Cristina Elizabeth González-Espinoza, Suliman Adam, Jonathan Church, Igor Schapiro, Tomasz Adam Wesolowski

Version 1 posted 09 November 2021

207

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2

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