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  • Currently displaying 21 - 40 of 551 publications
Structure, thermodynamics, and rearrangement mechanisms in gold clusters-insights from the energy landscapes framework.
D Schebarchov, F Baletto, DJ Wales
– Nanoscale
(2018)
10,
2004
Energy Landscape and Pathways for Transitions between Watson-Crick and Hoogsteen Base Pairing in DNA.
D Chakraborty, DJ Wales
– J Phys Chem Lett
(2018)
9,
229
Structure and Thermodynamics of Metal Clusters on Atomically Smooth Substrates
M Eckhoff, D Schebarchov, DJ Wales
– J Phys Chem Lett
(2017)
8,
5402
Multifunctional energy landscape for a DNA G-quadruplex: An evolved molecular switch.
T Cragnolini, D Chakraborty, J Šponer, P Derreumaux, S Pasquali, DJ Wales
– J Chem Phys
(2017)
147,
152715
Pathways for diffusion in the potential energy landscape of the network glass former SiO 2
SP Niblett, M Biedermann, DJ Wales, VK de Souza
– The Journal of chemical physics
(2017)
147,
152726
Properties of kinetic transition networks for atomic clusters and glassy solids
JWR Morgan, D Mehta, DJ Wales
– Physical chemistry chemical physics : PCCP
(2017)
19,
25498
Exploiting sparsity in free energy basin-hopping
KH Sutherland-Cash, RG Mantell, DJ Wales
– Chemical Physics Letters
(2017)
685,
288
ESICM LIVES 2017 : 30th ESICM Annual Congress. September 23-27, 2017.
– Intensive care medicine experimental
(2017)
5,
44
Prediction of early unplanned intensive care unit readmission in a UK tertiary care hospital: A cross-sectional machine learning approach
T Desautels, R Das, J Calvert, M Trivedi, C Summers, DJ Wales, A Ercole
– BMJ Open
(2017)
7,
e017199
Optimal Alignment of Structures for Finite and Periodic Systems
M Griffiths, SP Niblett, DJ Wales
– J Chem Theory Comput
(2017)
13,
4914
Energy landscapes and dynamics of glycine on Cu(110).
M Sacchi, DJ Wales, SJ Jenkins
– Phys Chem Chem Phys
(2017)
19,
16600
Exploring biomolecular energy landscapes
JA Joseph, K Röder, D Chakraborty, RG Mantell, DJ Wales
– Chem Commun (Camb)
(2017)
53,
6974
Machine learning landscapes and predictions for patient outcomes
R Das, DJ Wales
– R Soc Open Sci
(2017)
4,
170175
Decoupled Associative and Dissociative Processes in Strong yet Highly Dynamic Host–Guest Complexes
EA Appel, F Biedermann, D Hoogland, J Del Barrio, MD Driscoll, S Hay, DJ Wales, OA Scherman
– J Am Chem Soc
(2017)
139,
12985
Energy landscapes for machine learning
AJ Ballard, R Das, S Martiniani, D Mehta, L Sagun, JD Stevenson, DJ Wales
– Phys Chem Chem Phys
(2017)
19,
12585
Improving Computational Predictions of Single-Stranded RNA Tetramers with Revised α/γ Torsional Parameters for the Amber Force Field
DJ Wales, I Yildirim
– J Phys Chem B
(2017)
121,
2989
Defining and quantifying frustration in the energy landscape: Applications to atomic and molecular clusters, biomolecules, jammed and glassy systems
VK de Souza, JD Stevenson, SP Niblett, JD Farrell, DJ Wales
– Journal of Chemical Physics
(2017)
146,
124103
Decoding heat capacity features from the energy landscape
DJ Wales
– Phys Rev E
(2017)
95,
030105
Transforming the Energy Landscape of a Coiled-Coil Peptide via Point Mutations
K Röder, DJ Wales
– Journal of Chemical Theory and Computation
(2017)
13,
1468
What Makes Telomeres Unique?
AK Sieradzan, P Krupa, DJ Wales
– Journal of Physical Chemistry B
(2017)
121,
2207