Search

6 results in Authors: Philipp Pracht

Theoretical and Computational Chemistry

Calculation of Absolute Molecular Entropies and Heat Capacities Made Simple

Philipp Pracht, Stefan Grimme

Version 1 posted 25 January 2021

1,351

Downloads

Theoretical and Computational Chemistry

A Robust Non-Self-Consistent Tight-Binding Quantum Chemistry Method for large Molecules

Philipp Pracht, Eike Caldeweyher, Sebastian Ehlert, Stefan Grimme

Version 1 posted 27 June 2019

3,408

Downloads

65

Citations

Theoretical and Computational Chemistry

Tensor Train Optimization for Conformational Sampling of Organic Molecules

Christopher Zurek, Ruslan A. Mallaev, Alexander Paul, Nils van Staalduinen, Philipp Pracht, Roman Ellerbrock, Christoph Bannwarth

Version 2 posted 10 December 2024

980

Downloads

Theoretical and Computational Chemistry

Conformational Pruning via the Permutation Invariant Root Mean Square Deviation of Atomic Positions

Version 2 posted 14 March 2025

183

Downloads

Materials Chemistry

Proton-driven lithium separation using alkali-templated coordination cages

Xiang Sun, Kai Wu, Paula Teeuwen, Philipp Pracht, David Wales, Jonathan Nitschke

Version 1 posted 17 January 2025

346

Downloads

Theoretical and Computational Chemistry

High Pressure Conformational Sampling

Felix Zeller, Philipp Pracht, Tim Neudecker

Version 1 posted 02 December 2024

129

Downloads