Search

Categories

Theoretical and Computational Chemistry

(5)

Content Types

Working Paper

(5)

Keywords

Fragmentation Methods

Authors

5 results in Keywords: Fragmentation Methods

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

215

Downloads

Theoretical and Computational Chemistry

Frozen-Density Embedding Based Many-Body Expansions

Daniel Schmitt-Monreal, Christoph R. Jacob

Version 2 posted 09 March 2020

622

Downloads

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

411

Downloads

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

598

Downloads

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

129

Downloads