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  • Currently displaying 1 - 20 of 612 publications
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
Enhancing Biomolecular Simulations with Hybrid Potentials Incorporating NMR Data.
G Qi, MD Vrettas, C Biancaniello, M Sanz-Hernandez, CT Cafolla, JWR Morgan, Y Wang, A De Simone, DJ Wales
– J Chem Theory Comput
(2022)
Exploiting Sequence-Dependent Rotamer Information in Global Optimization of Proteins
L Dicks, DJ Wales
– J Phys Chem B
(2022)
126,
8381
Design of self-assembling mesoscopic Goldberg polyhedra
I Horvath, DJ Wales, SN Fejer
– Nanoscale Advances
(2022)
4,
4272
Dynamical Signatures of Multifunnel Energy Landscapes.
DJ Wales
– Journal of Physical Chemistry Letters
(2022)
13,
6349
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: Biophysical Chemistry, Biomaterials, Liquids, and Soft Matter
(2022)
126,
3012
Energy Landscapes of Carbon Clusters from Tight-Binding Quantum Potentials
D Furman, F Naumkin, DJ Wales
– Journal of Physical Chemistry A
(2022)
126,
2342
The Energy Landscape Perspective: Encoding Structure and Function for Biomolecules
K Röder, DJ Wales
– Frontiers in Molecular Biosciences
(2022)
9,
The Energy Landscape Perspective: Encoding Structure and Function for Biomolecules
K Röder, DJ Wales
– Frontiers in Molecular Biosciences
(2022)
9,
820792
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
– 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: Energy Conversion and Storage, Optical and Electronic Devices, Interfaces, Nanomaterials, and Hard Matter
(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
The energy landscapes of bidisperse particle assemblies on a sphere
AF Ballard, JR Panter, DJ Wales
– Soft matter
(2021)
17,
9019
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
– Phys Rev 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

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