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  • Currently displaying 21 - 40 of 656 publications
Analysing ill-conditioned Markov chains
EJ Woods, D Kannan, DJ Sharpe, TD Swinburne, DJ Wales
– Philos Trans A Math Phys Eng Sci
(2023)
381,
20220245
Energy landscapes and heat capacity signatures for monomers and dimers of amyloid forming hexapeptides
Nicy, D Wales
(2023)
Physics Inspired Approaches To Understanding Gaussian Processes
MP Niroomand, L Dicks, EO Pyzer-Knapp, DJ Wales
(2023)
Energy landscapes and heat capacity signatures for peptides correlate with phase separation propensity
Nicy, J Joseph, R Collepardo-Guevara, D Wales
(2023)
On the mechanism of polaritonic rate suppression from quantum transition paths
MC Anderson, EJ Woods, TP Fay, DJ Wales, DT Limmer
(2023)
Physics-Inspired Interpretability Of Machine Learning Models
MP Niroomand, DJ Wales
(2023)
Molecular Energy Landscapes of Hardware-Efficient Ansätze in Quantum Computing
B Choy, DJ Wales
– J Chem Theory Comput
(2023)
19,
1197
Dynamic Diastereomerism on Chiral Surfaces.
SC Matysik, DJ Wales, SJ Jenkins
– The Journal of Physical Chemistry C
(2022)
127,
229
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,
44
Stochastic paths controlling speed and dissipation.
RA Bone, DJ Sharpe, DJ Wales, JR Green
– Physical review. E
(2022)
106,
054151
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)
18,
7733
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 Adv
(2022)
4,
4272
Dynamical Signatures of Multifunnel Energy Landscapes
DJ Wales
– The Journal of Physical Chemistry Letters
(2022)
13,
6349
Exact electronic states with shallow quantum circuits through global optimisation
HGA Burton, D Marti-Dafcik, DP Tew, DJ Wales
(2022)
Evaluating Geometric Definitions of Stacking for RNA DinucleosideMonophosphates Using Molecular Mechanics Calculations
A Taghavi, I Riveros, DJ Wales, I Yildirim
– J Chem Theory Comput
(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: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory
(2022)
126,
2342

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