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  • Currently displaying 21 - 40 of 556 publications
Energy Landscapes for the Aggregation of Aβ17–42
K Röder, DJ Wales
– J Am Chem Soc
(2018)
140,
4018
Terahertz VRT spectroscopy of the water hexamer-d12prism: Dramatic enhancement of bifurcation tunneling upon librational excitation
WTS Cole, JD Farrell, AA Sheikh, Ö Yönder, RS Fellers, MR Viant, DJ Wales, RJ Saykally
– Journal of Chemical Physics
(2018)
148,
094301
Designing hierarchical molecular complexity: icosahedra of addressable icosahedra
SN Fejer, RG Mantell, DJ Wales
– Molecular Physics
(2018)
116,
2954
Kinetics of Molecular Diffusion and Self-Assembly: Glycine on Cu{110}
JB Rommel, DJ Wales
– Journal of Physical Chemistry C
(2018)
122,
782
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 of the Designed Protein Top7
S Neelamraju, S Gosavi, DJ Wales
– The journal of physical chemistry. B
(2018)
122,
12282
Path Integral Energy Landscapes for Water Dimer.
C Vaillant, SC Althorpe, DJ Wales
– Journal of Chemical Theory and Computation
(2018)
15,
33
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
– The Journal of Physical Chemistry Letters
(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
– The Journal of Chemical Physics
(2017)
147,
152715
Pathways for diffusion in the potential energy landscape of the network glass former SiO
SP Niblett, M Biedermann, DJ Wales, VK de Souza
– J Chem Phys
(2017)
147,
152726
Properties of kinetic transition networks for atomic clusters and glassy solids
JWR Morgan, D Mehta, DJ Wales
– Physical Chemistry Chemical Physics
(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
– Intensive care medicine experimental
(2017)
5(Suppl 2),
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
– Physical chemistry chemical physics : PCCP
(2017)
19,
16600
Exploring biomolecular energy landscapes.
JA Joseph, K Röder, D Chakraborty, RG Mantell, DJ Wales
– Chemical Communications
(2017)
53,
6974
Machine learning landscapes and predictions for patient outcomes.
R Das, DJ Wales
– Royal Society Open Science
(2017)
4,
170175
Decoupled Associative and Dissociative Processesin 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