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5 results in Authors: Philipp Pracht

Theoretical and Computational Chemistry

High Pressure Conformational Sampling

Felix Zeller, Philipp Pracht, Tim Neudecker

Version 1 posted 02 December 2024

80

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

3,185

Downloads

58

Citations

Theoretical and Computational Chemistry

Calculation of Absolute Molecular Entropies and Heat Capacities Made Simple

Philipp Pracht, Stefan Grimme

Version 1 posted 25 January 2021

1,234

Downloads

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

752

Downloads

Theoretical and Computational Chemistry

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

Version 1 posted 11 November 2024

89

Downloads