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  • Currently displaying 21 - 40 of 608 publications
Development of ReaxFF Reactive Force Field for Aqueous Iron-sulfur Clusters with Applications to Stability and Reactivity in Water
E Moerman, D Furman, DJ Wales
– J Chem Inf Model
(2021)
61,
1204
The energy landscapes of bidisperse particle assemblies on a sphere
AF Ballard, JR Panter, DJ Wales
– Soft Matter
(2021)
17,
9019
Energy Landscapes for Electronic Structure
HGA Burton, DJ Wales
– J Chem Theory Comput
(2020)
17,
151
Optimal dimensionality reduction of Markov chains using graph transformation
D Kannan, DJ Sharpe, TD Swinburne, DJ Wales
– Journal of Chemical Physics
(2020)
153,
244108
Systematic Evaluation of ReaxFF Reactive Force Fields for Biochemical Applications
E Moerman, D Furman, DJ Wales
– J Chem Theory Comput
(2020)
17,
497
Rare events and first passage time statistics from the energy landscape.
TD Swinburne, D Kannan, DJ Sharpe, DJ Wales
– Journal of Chemical Physics
(2020)
153,
134115
Fragility and correlated dynamics in supercooled liquids
A Banerjee, DJ Wales
– Journal of Chemical Physics
(2020)
153,
124501
Energy Landscape for the Membrane Fusion Pathway in Influenza A Hemagglutinin From Discrete Path Sampling.
DF Burke, RG Mantell, CE Pitt, DJ Wales
– Frontiers in Chemistry
(2020)
8,
575195
Archetypal landscapes for deep neural networks.
PC Verpoort, AA Lee, DJ Wales
– Proc Natl Acad Sci U S A
(2020)
117,
21857
Protein energy landscape exploration with structure-based models.
S Neelamraju, DJ Wales, S Gosavi
– Current opinion in structural biology
(2020)
64,
145
Improving double-ended transition state searches for soft-matter systems
K Röder, DJ Wales
– The Journal of Chemical Physics
(2020)
153,
034104
Efficient and exact sampling of transition path ensembles on Markovian networks.
DJ Sharpe, DJ Wales
– The Journal of Chemical Physics
(2020)
153,
024121
A well-behaved theoretical framework for ReaxFF reactive force fields
D Furman, DJ Wales
– The Journal of chemical physics
(2020)
153,
021102
Energy Landscapes of Deoxyxylo- and Xylo-Nucleic Acid Octamers.
DJ Sharpe, K Röder, DJ Wales
– The Journal of Physical Chemistry B
(2020)
124,
4062
From sticky-hard-sphere to Lennard-Jones-type clusters.
L Trombach, RS Hoy, DJ Wales, P Schwerdtfeger
– Physical Review E
(2020)
97,
043309
Defining, Calculating, and Converging Observables of a Kinetic Transition Network.
TD Swinburne, DJ Wales
– Journal of chemical theory and computation
(2020)
16,
2661
Perspective: New Insights From Loss Function Landscapes of Neural Networks
SR Chitturi, PC Verpoort, AA Lee, DJ Wales
– Machine Learning: Science and Technology
(2020)
1,
023002
Affinity-Selected Bicyclic Peptide G-Quadruplex Ligands Mimic a Protein-like Binding Mechanism.
KC Liu, K Röder, C Mayer, S Adhikari, DJ Wales, S Balasubramanian
– J Am Chem Soc
(2020)
142,
8367
Counterion‐Trapped‐Molecules: From High Polarity and Enriched IR Spectra to Induced Isomerization
FY Naumkin, DJ Wales
– ChemPhysChem: a European journal of chemical physics and physical chemistry
(2020)
21,
348
Multifunnel Energy Landscapes for Phosphorylated Translation Repressor 4E-BP2 and Its Mutants
W Kang, F Jiang, Y-D Wu, DJ Wales
– Journal of chemical theory and computation
(2020)
16,
800

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