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Yusuf Hamied Department of Chemistry

 

Feodor Lynen Research Fellow

Publications

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
– J Phys Chem Lett
(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
– Journal of the American Chemical Society
(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
– J Phys Chem A
(2021)
125,
5681
Calculation of absolute molecular entropies and heat capacities made simple.
P Pracht, S Grimme
– Chemical science
(2021)
12,
6551
Efficient Quantum Chemical Calculation of Structure Ensembles and Free Energies for Nonrigid Molecules
S Grimme, F Bohle, A Hansen, P Pracht, S Spicher, M Stahn
– Journal of Physical Chemistry A
(2021)
125,
4039
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Research Group

Telephone number

01223 336340 (shared)

Email address

pp555@cam.ac.uk