Wales Group

Publications

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  • Currently displaying 1 - 20 of 704 publications
Author(s)
Publication title
Journal Name
Publication year
An Energy Landscape for Elemental Carbon
V Neuman, SW Park, M Wilson, DJ Wales
The Journal of Physical Chemistry Letters
(2026)
(doi: 10.1021/acs.jpclett.6c02357)
Evolution of the energy landscape for n-alkanes: n-C14H30 to n-C20H42
SW Park, Y Pillai, P Pracht, DJ Wales
The Journal of chemical physics
(2026)
165
(doi: 10.1063/5.0343219)
Quantum Enhancement of Microcanonical Negative Heat Capacity Features in the Melting of Water Clusters
J Hernández-Rojas, F Calvo, DJ Wales
The journal of physical chemistry letters
(2026)
17
(doi: 10.1021/acs.jpclett.6c02032)
Comparison of predictive approaches to the dynamics of activated catalytic processes.
G Conter, T Roongcharoen, DJ Wales, A Fortunelli
Phys Chem Chem Phys
(2026)
28
(doi: 10.1039/d6cp01329e)
Accelerated Reaction Exploration across Scales: A Hybrid Operando and Modeling Study of Oxidation Kinetics in Monolayer Tungsten Disulfide.
J Jaafar, Y Fan, M Kazemzadeh-Atoufi, R Mizuta, J Yang, JEN Swallow, E Jones, M Van Spronsen, G Held, RS Weatherup, P Voorhees, DJ Wales, G Csanyi, S Hofmann
J Am Chem Soc
(2026)
148
(doi: 10.1021/jacs.6c03511)
Comparison of Protein–Glycosaminoglycan Interactions in ff14sb/GLYCAM06j-1 and CHARMM36m Force Fields
KK Bojarski, PA Wesołowski, D Dewan, ŁJ Dziadek, V Neuman, BR Brooks, J Czub, M Zacharias, AK Sieradzan, DJ Wales
Journal of Chemical Information and Modeling
(2026)
66
(doi: 10.1021/acs.jcim.5c03159)
Decoding the Structural and Functional Impact of the Leukaemia-Associated A338V Mutation in GPR183
L Andersson, PA Wesolowski, L Jahrstorfer, A De Rosa, T Heger, V Neuman, AK Sieradzan, DJ Wales, P Kozielewicz
(2026)
(doi: 10.64898/2026.03.30.715362)
Energy Landscape Analysis of Membrane Proteins Using NMR-Based Hybrid Restraint Potentials
D Dewan, Y Wang, A De Simone, DJ Wales
Journal of chemical theory and computation
(2026)
22
(doi: 10.1021/acs.jctc.5c02070)
Energy landscapes of the water hexamer and octamer for the MB-pol and TIP4P/2005 potentials
J Hernández-Rojas, F Calvo, DJ Wales
Journal of Chemical Physics
(2026)
164
(doi: 10.1063/5.0317247)
Visualising the Energy Landscape for a Molecular Dynamics Trajectory
V Neuman, PA Wesołowski, KK Bojarski, D Dewan, M Schäffler, P Smardz, DJ Wales
The Journal of Chemical Physics
(2026)
164
(doi: 10.1063/5.0310206)
Encoding molecular structures in quantum machine learning
C Boy, E Altamura, D Manawadu, I Tavernelli, S Mensa, DJ Wales
Machine Learning: Science and Technology
(2025)
6
(doi: 10.1088/2632-2153/ae304f)
Comparison of protein-glycosaminoglycan interactions in ff14sb/GLYCAM06j and CHARMM36m force fields
K Bojarski, P Wesołowski, D Dewan, Ł Dziadek, V Neuman, B Brooks, J Czub, M Zacharias, A Sieradzan, D Wales
(2025)
(doi: 10.26434/chemrxiv-2025-fl9pf)
Global properties of the energy landscape: a testing and training arena for machine learned potentials
V Cărare, FL Thiemann, JD Morrow, DJ Wales, EO Pyzer-Knapp, L Dicks
npj Computational Materials
(2025)
12
(doi: 10.1038/s41524-025-01878-x)
A note on the minimal pairwise distance in optimal Lennard-Jones N-body clusters'
MK-H Kiessling, DJ Wales
Molecular Physics
(2025)
124
(doi: 10.1080/00268976.2025.2590148)
Visualising the Energy Landscape for a Molecular Dynamics Trajectory
V Neuman, P Wesołowski, K Bojarski, D Dewan, M Schäffler, P Smardz, D Wales
(2025)
(doi: 10.26434/chemrxiv-2025-6f4zq)
Vibrational energy landscapes and energy flow in GPCRs: comparison between class A and class B GPCRs using all atom and coarse-grained models
H Poudel, PH Shaon, DJ Wales, DM Leitner
Physical chemistry chemical physics : PCCP
(2025)
27
(doi: 10.1039/d5cp02918j)
Energy Landscape and Kinetic Analysis of Molecular Dynamics Simulations for Intrinsically Disordered Proteins
M Schäffler, DJ Wales, B Strodel
Journal of Physical Chemistry B
(2025)
129
(doi: 10.1021/acs.jpcb.5c05390)
Design and Structural Transformations of Zinc(II) Knotted Cage Frameworks.
Y Yang, SY Hu, TK Ronson, PCP Teeuwen, S Gaikwad, AW Heard, DJ Wales, JR Nitschke
Angewandte Chemie International Edition
(2025)
64
(doi: 10.1002/anie.202519491)
Design and Structural Transformations of Zinc(II) Knotted Cage Frameworks
Y Yang, SY Hu, TK Ronson, PCP Teeuwen, S Gaikwad, AW Heard, DJ Wales, JR Nitschke
Angewandte Chemie
(2025)
137
(doi: 10.1002/ange.202519491)
Benchmark of Available Explicit Solvent Models in CHARMM36m to Characterize Glycosaminoglycans.
P Wesolowski, D Wales, K Bojarski
The journal of physical chemistry. B
(2025)
129
(doi: 10.1021/acs.jpcb.5c04919)

Click on an image to view animations from Energy Landscapes of Model Knotted Polymers, Journal of Chemical Theory and Computation, Tongfan Hao, Yinghao Ge, Mark A. Miller, Agustin L. N. Francesco, David J. Wales, DOI 10.1021/acs.jctc.5c01005

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Yusuf Hamied Department of Chemistry
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CB2 1EW
T: +44 (0) 1223 336300
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