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  • Currently displaying 1 - 20 of 653 publications
100 Years of the Lennard-Jones Potential.
P Schwerdtfeger, DJ Wales
– Journal of Chemical Theory and Computation
(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
Analysis and interpretation of first passage time distributions featuring rare events
EJ Woods, DJ Wales
– Phys Chem Chem Phys
(2024)
26,
1640
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
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
– Phys Chem Chem Phys
(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
– 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
– 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
– J Am Chem Soc
(2023)
145,
15971
Evolution of $K$-means solution landscapes with the addition of dataset outliers and a robust clustering comparison measure for their analysis
L Dicks, DJ Wales
(2023)
Energy landscapes and heat capacity signatures for monomers and dimers of amyloid forming hexapeptides
Nicy, DJ Wales
– Int J Mol Sci
(2023)
24,
10613
Stable and scalable computation of state visitation probabilities in finite Markov chains
DJ Sharpe, DJ Wales
– The Journal of Chemical Physics
(2023)
158,
211103
Archetypal solution spaces for clustering gene expression datasets in identification of cancer subtypes
Y Wu, L Dicks, DJ Wales
(2023)
Analysing ill-conditioned Markov chains.
EJ Woods, D Kannan, DJ Sharpe, TD Swinburne, DJ Wales
– Philos Trans A Math Phys Eng Sci
(2023)
381,
20220245

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Cover of Physical Chemistry Chemical Physics