| 29 |
Conformational Pruning via the Permutation Invariant Root Mean Square Deviation of Atomic Positions
Pracht, P.
J. Chem. Inf. Model.,
2025,
65,
4501-4511.
|
| 28 |
Proton-driven lithium separation using alkali-templated coordination cages
Sun, X.; Wu, K.; Teeuwen, P.C.P.; Pracht, P.; Wales, D.J.; Nitschke, J.R.
Chem,
2025,
|
| 27 |
Decoding Solubility Signatures from Amyloid Monomer Energy Landscapes
Wesołowski P.A.; Yang, B.; Davolio, A.J.; Woods, E.J.; Pracht, P.; Bojarski, K.; Wierbiłowicz, K.; Payne, M.C.; Wales, D.J.
J. Chem. Theory Comput.,
2025,
21,
2736-2756.
|
| 26 |
Using Conformational Sampling to Model Spectral and Structural Changes of Molecules at Elevated Pressures
Zeller, F.; Pracht, P.; Neudecker, T.
J. Phys. Chem. A,
2025,
129,
2108-2116.
|
| 25 |
Tensor Train Optimization for Conformational Sampling of Organic Molecules
Zurek, C.; Mallaev, R.A.; Paul, A.; van Staalduinen, N.; Pracht, P.; Ellerbrock, R.; Bannwarth, C.
J. Chem. Theory Comput.,
2025,
21,
1459-1475.
|
| 24 |
A pseudo-cubic metal–organic cage with conformationally switchable faces for dynamically adaptive guest encapsulation
Xu, H.; Ronson, T.; Heard, A.W.; Teeuwen, P.C.P.; Schneider, L.; Pracht, P.; Wales, D.J.; Nitschke, J.R.
Nat. Chem.,
2025,
17,
289-296.
|
| 23 |
Parp7 generates an ADP-ribosyl degron that controls negative feedback of androgen signaling
Wierbiłowicz, K.; Yang, C.; Almaghasilah, A.; Wesołowski, P.A.; Pracht, P.; Dworak, N.M.; Masur, J.; Wijngaarden, S.; Filippov, D.V.; Wales, D.J.; Kelley, J.B.; Ratan, A.; Paschal, B.M.
BioRxiv,
2025,
|
| 22 |
Double-bridging Increases the Stability of Zinc(II) Metal-Organic Cages
Kurz, H.; Teeuwen, P.C.P.; Ronson, T.; Hoffman, J.; Pracht, P.; Wales, D.J.; Nitschke, J.R.
J. Am. Chem. Soc.,
2024,
146,
30958-30965.
|
| 21 |
Efficient Composite Infrared Spectroscopy: Combining the Doubly-Harmonic Approximation with Machine Learning Potentials
Pracht, P.; Pillai, Y.; Kapil, K.; Csányi, G.; Gönnheimer, N.; Vondrák, M.; Margraf, J.T.; Wales, D.J.
J. Chem. Theory Comput.,
2024,
20,
10986-11004.
|
| 20 |
A Multilevel Framework for Analysis of Protein Folding Involving Disulphide Bond Formation
Wesołowski, P.A.; Wales, D.J.; Pracht, P.
J. Phys. Chem. B,
2024,
128,
3145-3156.
|
| 19 |
CREST - A program for the exploration of low-energy molecular chemical space
Pracht, P.; Grimme, S.; Bannwarth, C.; Bohle, F.; Ehlert, S.; Feldmann, G.; Gorges, J.; Müller, M.; Neudecker, T.; Plett, C.; Spicher, S.; Steinbach, P.; Wesołowski, P.A.; Zeller, F.
J. Chem. Phys.,
2024,
160,
114110.
|
| 18 |
Exploring energy landscapes for solid-state systems with variable cells at the extended tight-binding level
Pracht, P.; Morgan, J.W.; Wales, D.J.
J. Chem. Phys.,
2023,
159,
064801.
|
| 17 |
Finding Excited-State Minimum Energy Crossing Points on a Budget: Non-Self-Consistent Tight-Binding Methods
Pracht, P.; Bannwarth, C.
J. Phys. Chem. Lett.,
2023,
14,
4440-4448.
|
| 16 |
A Multifaceted View on the Mechanism of a Photochemical Deracemization Reaction
Kutta, R.; Grosskopf, J.; van Staalduinen, N.; Seitz, A.; Pracht, P.; Breitenlechner, S.; Bannwarth, C.; Nuernberger, P.; Bach, T.
J. Am. Chem. Soc.,
2023,
145,
2354-2363.
|
| 15 |
Fast Screening of Minimum Energy Crossing Points with Semiempirical Tight-Binding Methods
Pracht, P.; Bannwarth, C.
J. Chem. Theory Comput.,
2022,
18,
6370-6385.
|
| 14 |
Towards understanding solvation effects on the conformational entropy of non-rigid molecules
Gorges, J.; Grimme, S.; Hansen, A., Pracht, P.
Phys. Chem. Chem. Phys.,
2022,
24,
12249-12259.
|
| 13 |
Automated Molecular Cluster Growing for Explicit Solvation by Efficient Force Field and Tight Binding Methods
Spicher, S.; Plett, C.; Pracht, P.; Hansen, A.; Grimme, S.
J. Chem. Theory Comput.,
2022,
18,
3174-3189.
|
| 12 |
High-Throughput Non-targeted Chemical Structure Identification Using Gas-Phase Infrared Spectra
Karunaratne, E.; Hill, D.; Pracht, P.; Gascón, J.A.; Grimme, S.; Grant, D.F.
Anal. Chem.,
2021,
93,
10688-10696.
|
| 11 |
Efficient quantum-chemical calculations of acid dissociation constants from free energy relationships
Pracht, P.; Grimme, S.
J. Phys. Chem. A,
2021,
125,
5681-5692.
|
| 10 |
Calculation of absolute molecular entropies and heat capacities made simple
Pracht, P.; Grimme, S.
Chem. Sci.,
2021,
12,
6551-6568.
|
| 9 |
Efficient Quantum Chemical Calculation of Structure Ensembles and Free Energies for Nonrigid Molecules
Grimme, S.; Bohle, F.; Hansen, A.; Pracht, P.; Spicher, S.; Stahn, M.
J. Phys. Chem. A,
2021,
125,
4039-4054.
|
| 8 |
Extended Tight‐Binding Quantum Chemistry Methods
Bannwarth, C.; Caldeweyher, E.; Ehlert, S.; Hansen, A.; Pracht, P.; Seibert, S.; Spicher, S.; Grimme, S.
WIREs Comput. Mol. Sci.,
2021,
11,
e1493..
|
| 7 |
Theoretical study on conformational energies of transition metal complexes
Bursch, M.; Hansen, A.; Pracht, P.; Kohn, J. T.; Grimme, S.
Phys. Chem. Chem. Phys.,
2021,
23,
287-299.
|
| 6 |
Comprehensive Assessment of GFN Tight-Binding and Composite Density Functional Theory Methods for Calculating Gas-Phase Infrared Spectra
Pracht, P.; Grant, D. F.; Grimme, S.
J. Chem. Theory Comput.,
2020,
16,
7044-7060.
|
| 5 |
Automated exploration of the low-energy chemical space with fast quantum chemical methods
Pracht, P.; Bohle, F.; Grimme, S.
Phys. Chem. Chem. Phys.,
2020,
22,
7169-7192.
|
| 4 |
A Robust Non-Self-Consistent Tight-Binding Quantum Chemistry Method for large Molecules
Pracht, P.; Caldeweyher, E.; Ehlert, S.; Grimme, S.
ChemRxiv,
2019,
|
| 3 |
High accuracy quantum-chemistry-based calculation and blind prediction of macroscopic pKa values in the context of the SAMPL6 challenge
Pracht, P.; Wilcken, R.; Udvarhelyi, A.; Rodde, S.; Grimme, S.
J. Comput.-Aided Mol. Des.,
2018,
32,
1139-1149.
|
| 2 |
Automated and efficient quantum chemical determination and energetic ranking of molecular protonation sites
Pracht, P.; Bauer, C. A.; Grimme, S.
J. Comput. Chem.,
2017,
30,
2618-2631.
|
| 1 |
Fully Automated Quantum-Chemistry-Based Computation of Spin-Spin-Coupled Nuclear Magnetic Resonance Spectra
Grimme, S.; Bannwarth, C.; Dohm, S.; Hansen, A.; Pisarek, J.; Pracht, P.; Seibert, J.; Neese, F.
Angew. Chem. Int. Ed.,
2017,
56,
14763-14769.
|
