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Currently displaying 1 - 20 of 640 publications

Energy landscapes for proteins described by the UNRES coarse-grained potential

PA Wesołowski, AK Sieradzan, MJ Winnicki, JWR Morgan, DJ Wales

– Biophysical Chemistry

(2023)

107107

(doi: 10.1016/j.bpc.2023.107107)

Global analysis of energy landscapes for materials modeling: A test case for C60.

G Csányi, JWR Morgan, DJ Wales

– The Journal of chemical physics

(2023)

159,

104107

(doi: 10.1063/5.0167857)

Energy landscapes and heat capacity signatures for peptides correlate with phase separation propensity

Nicy, R Collepardo-Guevara, JA Joseph, DJ Wales

– QRB Discovery

(2023)

(doi: 10.1017/qrd.2023.5)

Exploring energy landscapes for solid-state systems with variable cells at the extended tight-binding level.

P Pracht, JWR Morgan, DJ Wales

– The Journal of Chemical Physics

(2023)

159,

064801

(doi: 10.1063/5.0159367)

Exact electronic states with shallow quantum circuits from global optimisation

HGA Burton, D Marti-Dafcik, DP Tew, DJ Wales

– npj Quantum Information

(2023)

(doi: 10.1038/s41534-023-00744-2)

On the Mechanism of Polaritonic Rate Suppression from Quantum Transition Paths.

MC Anderson, EJ Woods, TP Fay, DJ Wales, DT Limmer

– Journal of Physical Chemistry Letters

(2023)

14,

6888

(doi: 10.1021/acs.jpclett.3c01188)

Triplet-Encoded Prebiotic RNA Aminoacylation.

M Su, C Schmitt, Z Liu, SJ Roberts, KC Liu, K Röder, A Jäschke, DJ Wales, JD Sutherland

– Journal of the American Chemical Society

(2023)

145,

15971

(doi: 10.1021/jacs.3c03931)

Energy Landscapes and Heat Capacity Signatures for Monomers and Dimers of Amyloid-Forming Hexapeptides.

Nicy, DJ Wales

– International journal of molecular sciences

(2023)

24,

10613

(doi: 10.3390/ijms241310613)

Stable and scalable computation of state visitation probabilities in finite Markov chains.

DJ Sharpe, DJ Wales

– J Chem Phys

(2023)

158,

211103

(doi: 10.1063/5.0154772)

Analysing ill-conditioned Markov chains.

EJ Woods, D Kannan, DJ Sharpe, TD Swinburne, DJ Wales

– Philosophical Transactions of the Royal Society A Mathematical Physical and Engineering Sciences

(2023)

381,

20220245

(doi: 10.1098/rsta.2022.0245)

Energy landscapes and heat capacity signatures for monomers and dimers of amyloid forming hexapeptides

Nicy, D Wales

(2023)

(doi: 10.1101/2023.05.17.541223)

Energy landscapes and heat capacity signatures for peptides correlate with phase separation propensity

Nicy, J Joseph, R Collepardo-Guevara, D Wales

(2023)

(doi: 10.1101/2023.05.05.539523)

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

(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)

(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)