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  • Currently displaying 1 - 20 of 609 publications
Dynamical Signatures of Multifunnel Energy Landscapes
DJ Wales
– J Phys Chem Lett
(2022)
13,
6349
Author Correction: Nested sampling for physical scientists
G Ashton, N Bernstein, J Buchner, X Chen, G Csányi, A Fowlie, F Feroz, M Griffiths, W Handley, M Habeck, E Higson, M Hobson, A Lasenby, D Parkinson, LB Pártay, M Pitkin, D Schneider, JS Speagle, L South, J Veitch, P Wacker, DJ Wales, D Yallup
– Nature Reviews Methods Primers
(2022)
2,
44
Evaluating Geometric Definitions of Stacking for RNA Dinucleoside Monophosphates Using Molecular Mechanics Calculations
A Taghavi, I Riveros, DJ Wales, I Yildirim
– Journal of chemical theory and computation
(2022)
18,
3637
Nested sampling for physical scientists
G Ashton, N Bernstein, J Buchner, X Chen, G Csányi, A Fowlie, F Feroz, M Griffiths, W Handley, M Habeck, E Higson, M Hobson, A Lasenby, D Parkinson, LB Pártay, M Pitkin, D Schneider, JS Speagle, L South, J Veitch, P Wacker, DJ Wales, D Yallup
– Nature Reviews Methods Primers
(2022)
2,
39
On the capacity and superposition of minima in neural network loss function landscapes
MP Niroomand, JWR Morgan, CT Cafolla, DJ Wales
– Machine Learning: Science and Technology
(2022)
3,
025004
Energy Landscapes for Base-Flipping in a Model DNA Duplex
Nicy, D Chakraborty, DJ Wales
– The Journal of Physical Chemistry B
(2022)
126,
3012
Energy Landscapes of Carbon Clusters from Tight-Binding Quantum Potentials.
D Furman, F Naumkin, DJ Wales
– The Journal of Physical Chemistry A
(2022)
126,
2342
The Energy Landscape Perspective: Encoding Structure and Function for Biomolecules
K Röder, DJ Wales
– Front Mol Biosci
(2022)
9,
820792
The Energy Landscape Perspective: Encoding Structure and Function for Biomolecules
K Röder, DJ Wales
– Frontiers in Molecular Biosciences
(2022)
9,
Characterising the area under the curve loss function landscape
MP Niroomand, CT Cafolla, JWR Morgan, DJ Wales
– Machine Learning: Science and Technology
(2022)
3,
015019
Elucidating the solution structure of the K-means cost function using energy landscape theory.
L Dicks, DJ Wales
– The Journal of Chemical Physics
(2022)
156,
054109
Rotational Dynamics of Desorption: Methane and Ethane at Stepped and Kinked Platinum Surfaces
SC Matysik, DJ Wales, SJ Jenkins
– The Journal of Physical Chemistry C
(2021)
125,
27938
Energy landscapes for a modified repulsive Weeks-Chandler-Andersen potential.
A Banerjee, DJ Wales
– Journal of Physics: Condensed Matter
(2021)
34,
034004
Minimal Design Principles for Icosahedral Virus Capsids.
M Martín-Bravo, JMG Llorente, J Hernández-Rojas, DJ Wales
– ACS Nano
(2021)
15,
14873
Numerical analysis of first-passage processes in finite Markov chains exhibiting metastability
DJ Sharpe, DJ Wales
– Physical Review E
(2021)
104,
015301
Graph transformation and shortest paths algorithms for finite Markov chains.
DJ Sharpe, DJ Wales
– Physical Review E: Statistical, Nonlinear, and Soft Matter Physics
(2021)
103,
063306
Side-Chain Polarity Modulates the Intrinsic Conformational Landscape of Model Dipeptides
D Chakraborty, A Banerjee, DJ Wales
– The Journal of Physical Chemistry B
(2021)
125,
5809
Nearly reducible finite Markov chains: Theory and algorithms.
DJ Sharpe
(2021)
Surface Chirality Influences Molecular Rotation upon Desorption
SC Matysik, DJ Wales, SJ Jenkins
– Physical review letters
(2021)
126,
166101
Crystal structure prediction for benzene using basin-hopping global optimization
A Banerjee, D Jasrasaria, SP Niblett, DJ Wales
– The journal of physical chemistry. A
(2021)
125,
3776

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