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  • Currently displaying 1 - 20 of 616 publications
Molecular Energy Landscapes of Hardware-Efficient Ansätze in Quantum Computing.
B Choy, DJ Wales
– Journal of chemical theory and computation
(2023)
19,
1197
(DOI: 10.1021/acs.jctc.2c01057)
Dynamic Diastereomerism on Chiral Surfaces
SC Matysik, DJ Wales, SJ Jenkins
– The journal of physical chemistry. C, Nanomaterials and interfaces
(2022)
127,
229
(DOI: 10.1021/acs.jpcc.2c06351)
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
(DOI: 10.1038/s43586-022-00138-2)
Stochastic paths controlling speed and dissipation.
RA Bone, DJ Sharpe, DJ Wales, JR Green
– Phys Rev E
(2022)
106,
054151
(DOI: 10.1103/PhysRevE.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
– Journal of chemical theory and computation
(2022)
18,
7733
(DOI: 10.1021/acs.jctc.2c00657)
Exploiting Sequence-Dependent Rotamer Information in Global Optimization of Proteins
L Dicks, DJ Wales
– Journal of Physical Chemistry B
(2022)
126,
8381
(DOI: 10.1021/acs.jpcb.2c04647)
Design of self-assembling mesoscopic Goldberg polyhedra.
I Horvath, DJ Wales, SN Fejer
– Nanoscale advances
(2022)
4,
4272
(DOI: 10.1039/d2na00447j)
Dynamical Signatures of Multifunnel Energy Landscapes.
DJ Wales
– Journal of Physical Chemistry Letters
(2022)
13,
6349
(DOI: 10.1021/acs.jpclett.2c012586349)
Evaluating Geometric Definitions of Stacking for RNA Dinucleoside Monophosphates Using Molecular Mechanics Calculations
A Taghavi, I Riveros, DJ Wales, I Yildirim
– J Chem Theory Comput
(2022)
18,
3637
(DOI: 10.1021/acs.jctc.2c00178)
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
(DOI: 10.1038/s43586-022-00121-x)
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
(DOI: 10.1088/2632-2153/ac64e6)
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
(DOI: 10.1021/acs.jpcb.2c00340)
Energy Landscapes of Carbon Clusters from Tight-Binding Quantum Potentials.
D Furman, F Naumkin, DJ Wales
– Journal of Physical Chemistry A
(2022)
126,
2342
(DOI: 10.1021/acs.jpca.2c00834)
The Energy Landscape Perspective: Encoding Structure and Function for Biomolecules
K Röder, DJ Wales
– Frontiers in Molecular Biosciences
(2022)
9,
(DOI: 10.3389/fmolb.2022.820792)
The Energy Landscape Perspective: Encoding Structure and Function for Biomolecules
K Röder, DJ Wales
– Front Mol Biosci
(2022)
9,
820792
(DOI: 10.3389/fmolb.2022.820792)
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
(DOI: 10.1088/2632-2153/ac49a9)
Elucidating the solution structure of the K-means cost function using energy landscape theory.
L Dicks, DJ Wales
– J Chem Phys
(2022)
156,
054109
(DOI: 10.1063/5.0078793)
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
(DOI: 10.1021/acs.jpcc.1c09120)
Energy landscapes for a modified repulsive Weeks-Chandler-Andersen potential.
A Banerjee, DJ Wales
– Journal of Physics Condensed Matter
(2021)
34,
034004
(DOI: 10.1088/1361-648X/ac2f6d)
The energy landscapes of bidisperse particle assemblies on a sphere
AF Ballard, JR Panter, DJ Wales
– Soft matter
(2021)
17,
9019
(DOI: 10.1039/d1sm01140e)

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