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  • Currently displaying 21 - 40 of 675 publications
Analysis and interpretation of first passage time distributions featuring rare events.
EJ Woods, DJ Wales
– Physical chemistry chemical physics : PCCP
(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
– Physical Chemistry Chemical Physics
(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
Complexes of Counterion-Trapped Molecules: Extreme Polarity, Rich IR-Activity, and Internal-Field Moderated Transformations
FY Naumkin, M Sullivan, DJ Wales
(2024)
34,
165
On the global minimum of the classical potential energy for clusters bound by many-body forces
MK-H Kiessling, DJ Wales
(2023)
Going for Gold(-Standard): Attaining Coupled Cluster Accuracy in Oxide-Supported Nanoclusters
BX Shi, DJ Wales, A Michaelides, CW Myung
(2023)
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
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 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
– 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
Energy landscapes and heat capacity signatures for monomers and dimers of amyloid forming hexapeptides
Nicy, DJ Wales
– International Journal of Molecular Sciences
(2023)
24,
10613
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)
Stable and scalable computation of state visitation probabilities in finite Markov chains
DJ Sharpe, DJ Wales
– J Chem Phys
(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
– Philosophical transactions. Series A, Mathematical, physical, and engineering sciences
(2023)
381,
20220245

3IA Universite Cote d'Azur

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