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Yusuf Hamied Department of Chemistry

 

Feodor Lynen Research Fellow

Publications

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
– J Chem Phys
(2024)
160,
114110
Multilevel Framework for Analysis of Protein Folding Involving Disulfide Bond Formation
PA Wesołowski, DJ Wales, P Pracht
– J Phys Chem B
(2024)
128,
3145
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
Finding Excited-State Minimum Energy Crossing Points on a Budget: Non-Self-Consistent Tight-Binding Methods
P Pracht, C Bannwarth
– Journal of Physical Chemistry Letters
(2023)
14,
4440
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
– J Am Chem Soc
(2023)
145,
2354
Fast Screening of Minimum Energy Crossing Points with Semiempirical Tight-Binding Methods.
P Pracht, C Bannwarth
– Journal of chemical theory and computation
(2022)
18,
6370
Towards understanding solvation effects on the conformational entropy of non-rigid molecules.
J Gorges, S Grimme, A Hansen, P Pracht
– Phys Chem Chem Phys
(2022)
24,
12249
Automated Molecular Cluster Growing for Explicit Solvation by Efficient Force Field and Tight Binding Methods.
S Spicher, C Plett, P Pracht, A Hansen, S Grimme
– Journal of chemical theory and computation
(2022)
18,
3174
High-Throughput Non-targeted Chemical Structure Identification Using Gas-Phase Infrared Spectra
E Karunaratne, DW Hill, P Pracht, JA Gascón, S Grimme, DF Grant
– Analytical Chemistry
(2021)
93,
10688
Efficient Quantum-Chemical Calculations of Acid Dissociation Constants from Free-Energy Relationships.
P Pracht, S Grimme
– The Journal of Physical Chemistry A
(2021)
125,
5681
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Research Group

Telephone number

01223 336340 (shared)

Email address

pp555@cam.ac.uk