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  • Currently displaying 81 - 100 of 704 publications
Author(s)
Publication title
Journal Name
Publication year
Exploiting Sequence-Dependent Rotamer Information in Global Optimization of Proteins
L Dicks, DJ Wales
The journal of physical chemistry. B
(2022)
126
Design of self-assembling mesoscopic Goldberg polyhedra.
I Horvath, DJ Wales, SN Fejer
Nanoscale advances
(2022)
4
Dynamical Signatures of Multifunnel Energy Landscapes
DJ Wales
The Journal of Physical Chemistry Letters
(2022)
13
Exact electronic states with shallow quantum circuits through global optimisation
HGA Burton, D Marti-Dafcik, DP Tew, DJ Wales
(2022)
Nested sampling for physical scientists (vol 2, 39, 2022)
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
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
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
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
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
Energy Landscapes of Carbon Clusters from Tight-Binding Quantum Potentials
D Furman, F Naumkin, DJ Wales
The journal of physical chemistry. A
(2022)
126
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
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
The energy landscape perspective: cutting a Gordian knot
S Neelamraju, S Gosavi, DJ Wales
(2022)
21
Preface
DJ Wales
Frontiers of Nanoscience
(2022)
21
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
Energy landscapes for a modified repulsive Weeks-Chandler-Andersen potential.
A Banerjee, DJ Wales
Journal of Physics: Condensed Matter
(2021)
34
The energy landscapes of bidisperse particle assemblies on a sphere
AF Ballard, JR Panter, DJ Wales
Soft matter
(2021)
17
Stochastic paths controlling speed and dissipation
RA Bone, DJ Sharpe, DJ Wales, JR Green
(2021)
Minimal Design Principles for Icosahedral Virus Capsids
M Martín-Bravo, JMG Llorente, J Hernández-Rojas, DJ Wales
ACS nano
(2021)
15

Click on an image to view animations from Energy Landscapes of Model Knotted Polymers, Journal of Chemical Theory and Computation, Tongfan Hao, Yinghao Ge, Mark A. Miller, Agustin L. N. Francesco, David J. Wales, DOI 10.1021/acs.jctc.5c01005

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