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  • Currently displaying 1 - 20 of 660 publications
The energy landscape of Aβ 42: a funnel to disorder for the monomer becomes a folding funnel for self-assembly †
M Schäffler, DJ Wales, B Strodel
– Chemical communications (Cambridge, England)
(2024)
60,
13574
Design principles for energy transfer in the photosystem II supercomplex from kinetic transition networks
S-J Yang, DJ Wales, EJ Woods, GR Fleming
– Nature Communications
(2024)
15,
8763
Energy landscapes for clusters of hexapeptides
Nicy, JWR Morgan, DJ Wales
– The Journal of chemical physics
(2024)
161,
054112
Explainable Gaussian processes: a loss landscape perspective
MP Niroomand, L Dicks, EO Pyzer-Knapp, DJ Wales
– Machine Learning: Science and Technology
(2024)
5,
035025
Energy landscapes for the quantum approximate optimization algorithm
C Boy, D Wales
– Physical Review A (PRA)
(2024)
109,
062602
100 Years of the Lennard-Jones Potential.
P Schwerdtfeger, DJ Wales
– J Chem Theory Comput
(2024)
20,
3379
Multilevel Framework for Analysis of Protein Folding Involving Disulfide Bond Formation
PA Wesołowski, DJ Wales, P Pracht
– The journal of physical chemistry. B
(2024)
128,
3145
Unusual Facet-Dependent Sintering in Pd-TiO2 Catalysts Revealed by Theory and Experiment
S Li, Y Xia, Y Ou, Z Wu, Z Jin, L Wang, X Meng, ZK Han, W Yuan, Y Jiang, DJ Wales, H Yang, Y Wang
– ACS Catalysis
(2024)
14,
1608
Analysis and interpretation of first passage time distributions featuring rare events.
EJ Woods, DJ Wales
– Physical Chemistry Chemical Physics
(2024)
26,
1640
On the Global Minimum of the Classical Potential Energy for Clusters Bound by Many-Body Forces
MKH Kiessling, DJ Wales
– Journal of Statistical Physics
(2024)
191,
8
Combining experiment and energy landscapes to explore anaerobic heme breakdown in multifunctional hemoproteins.
AD Keith, EB Sawyer, DCY Choy, Y Xie, GS Biggs, OJ Klein, PD Brear, DJ Wales, PD Barker
– Physical chemistry chemical physics : PCCP
(2024)
26,
695
Insights into machine learning models from chemical physics: an energy landscapes approach (EL for ML)
MP Niroomand, L Dicks, EO Pyzer-Knapp, DJ Wales
– Digital Discovery
(2024)
3,
637
On the global minimum of the classical potential energy for clusters bound by many-body forces
MK-H Kiessling, DJ Wales
(2023)
Global analysis of energy landscapes for materials modeling: A test case for C60.
G Csányi, JWR Morgan, DJ Wales
– The Journal of Chemical Physics
(2023)
159,
104107
Energy landscapes for proteins described by the UNRES coarse-grained potential.
PA Wesołowski, AK Sieradzan, MJ Winnicki, JWR Morgan, DJ Wales
– Biophysical Chemistry
(2023)
303,
107107
Energy Landscapes and Heat Capacity Signatures for Peptides Correlate with Phase Separation Propensity
Nicy, R Collepardo-Guevara, JA Joseph, DJ Wales
– QRB discovery
(2023)
4,
e7
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
Exact electronic states with shallow quantum circuits from global optimisation
HGA Burton, D Marti-Dafcik, DP Tew, DJ Wales
– npj Quantum Information
(2023)
9,
75
On the Mechanism of Polaritonic Rate Suppression from Quantum Transition Paths.
MC Anderson, EJ Woods, TP Fay, DJ Wales, DT Limmer
– The Journal of Physical Chemistry Letters
(2023)
14,
6888
Triplet-Encoded Prebiotic RNA Aminoacylation
M Su, C Schmitt, Z Liu, SJ Roberts, KC Liu, K Röder, A Jäschke, DJ Wales, JD Sutherland
– Journal of the American Chemical Society
(2023)
145,
15971

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