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Theoretical and Computational Chemistry

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Frozen-density embedding

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4 results in Keywords: Frozen-density embedding

Theoretical and Computational Chemistry

Accurate quantum-chemical fragmentation calculations for ion-water clusters with the density-based many-body expansion

Stefanie Schürmann, Johannes R. Vornweg, Mario Wolter, Christoph R. Jacob

Version 2 posted 22 November 2022

174

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Theoretical and Computational Chemistry

Massively Parallel Fragment-Based Quantum Chemistry for Large Molecular Systems: The Serestipy Software

Patrick Eschenbach, Niklas Niemeyer, Johannes Neugebauer

Version 1 posted 09 September 2022

232

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Theoretical and Computational Chemistry

Frozen-Density Embedding Based Many-Body Expansions

Daniel Schmitt-Monreal, Christoph R. Jacob

Version 2 posted 09 March 2020

592

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Theoretical and Computational Chemistry

Subsystem Density-Functional Theory (Update)

Christoph Jacob, Johannes Neugebauer

Version 2 posted 08 December 2023

375

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