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Theoretical and Computational Chemistry

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Fragmentation Methods

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5 results in Keywords: Fragmentation Methods

Theoretical and Computational Chemistry

The Density-Based Many-Body Expansion as an Efficient and Accurate Quantum-Chemical Fragmentation Method: Application to Water Clusters

Daniel Schmitt-Monreal, Christoph R. Jacob

Version 2 posted 01 June 2021

616

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Theoretical and Computational Chemistry

Towards Post-Hartree-Fock Accuracy for Protein-Ligand Affinities Using the Molecules-in-Molecules Fragmentation-Based Method

Ankur Gupta, Sarah Maier, Bishnu Thapa, Krishnan Raghavachari

Version 1 posted 28 November 2023

240

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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

639

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Theoretical and Computational Chemistry

A simple and consistent quantum-chemical fragmentation scheme for proteins that includes two-body contributions

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

Version 3 posted 29 March 2023

429

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Theoretical and Computational Chemistry

Protein-Ligand Interaction Energies from Quantum-Chemical Fragmentation Methods: Upgrading the MFCC-Scheme with Many-Body Contributions

Johannes R. Vornweg, Christoph Jacob

Version 1 posted 22 August 2024

149

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