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Dr Philipp Pracht

DFG Research Fellow

Publications

Double-Bridging Increases the Stability of Zinc(II) Metal-Organic Cages.
H Kurz, PCP Teeuwen, TK Ronson, JB Hoffman, P Pracht, DJ Wales, JR Nitschke
– J Am Chem Soc
(2024)
146,
30958
(doi: 10.1021/jacs.4c09742)
Tensor Train Optimization for Conformational Sampling of Organic Molecules
C Zurek, RA Mallaev, A Paul, N van Staalduinen, P Pracht, R Ellerbrock, C Bannwarth
(2024)
(doi: 10.26434/chemrxiv-2024-jjns1)
Efficient Composite Infrared Spectroscopy: Combining the Doubly-Harmonic Approximation with Machine Learning Potentials
P Pracht, Y Pillai, V Kapil, G Csányi, N Gönnheimer, M Vondrák, JT Margraf, DJ Wales
(2024)
(doi: 10.48550/arxiv.2408.08174)
(link to publication)
A Multilevel Framework for Analysis of Protein Folding Involving Disulphide Bond Formation
PA Wesołowski, DJ Wales, P Pracht
– Journal of Physical Chemistry B
(2024)
128,
3145
(doi: 10.1021/acs.jpcb.4c00104)
CREST—A program for the exploration of low-energy molecular chemical space
P Pracht, S Grimme, C Bannwarth, F Bohle, S Ehlert, G Feldmann, J Gorges, M Müller, T Neudecker, C Plett, S Spicher, P Steinbach, PA Wesołowski, F Zeller
– Journal of Chemical Physics
(2024)
160,
114110
(doi: 10.1063/5.0197592)
Exploring energy landscapes for solid-state systems with variable cells at the extended tight-binding level
P Pracht, JWR Morgan, DJ Wales
– The Journal of Chemical Physics
(2023)
159,
064801
(doi: 10.1063/5.0159367)
Finding Excited-State Minimum Energy Crossing Points on a Budget: Non-Self-Consistent Tight-Binding Methods.
P Pracht, C Bannwarth
– J Phys Chem Lett
(2023)
14,
4440
(doi: 10.1021/acs.jpclett.3c00494)
Multifaceted View on the Mechanism of a Photochemical Deracemization Reaction
RJ Kutta, J Großkopf, N van Staalduinen, A Seitz, P Pracht, S Breitenlechner, C Bannwarth, P Nuernberger, T Bach
– Journal of the American Chemical Society
(2023)
145,
2354
(doi: 10.1021/jacs.2c11265)
Fast Screening of Minimum Energy Crossing Points with Semiempirical Tight-Binding Methods
P Pracht, C Bannwarth
– J Chem Theory Comput
(2022)
18,
6370
(doi: 10.1021/acs.jctc.2c00578)
Towards understanding solvation effects on the conformational entropy of non-rigid molecules.
J Gorges, S Grimme, A Hansen, P Pracht
– Physical chemistry chemical physics : PCCP
(2022)
24,
12249
(doi: 10.1039/d1cp05805c)
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