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  • Currently displaying 1 - 20 of 543 publications
Predicting Pathways between Distant Configurations for Biomolecules.
K Röder, DJ Wales
– Journal of Chemical Theory and Computation
(2018)
Exotic bilayer crystals in a strong magnetic field
WN Faugno, AJ Duthie, DJ Wales, JK Jain
– Physical Review B
(2018)
97,
ARTN 245424
Tunneling splittings from path-integral molecular dynamics using a Langevin thermostat
CL Vaillant, DJ Wales, SC Althorpe
– The Journal of chemical physics
(2018)
148,
234102
Evolved Minimal Frustration in Multifunctional Biomolecules
K Röder, DJ Wales
– J Phys Chem B
(2018)
Energy Landscapes of Mini-Dumbbell DNA Octanucleotides
JS Klimavicz, K Röder, DJ Wales
– Journal of Chemical Theory and Computation
(2018)
14,
3870
Loss surface of XOR artificial neural networks
D Mehta, X Zhao, EA Bernal, DJ Wales
– Phys Rev E
(2018)
97,
052307
From sticky-hard-sphere to Lennard-Jones-type clusters
L Trombach, RS Hoy, DJ Wales, P Schwerdtfeger
– Phys Rev E
(2018)
97,
043309
Exploring Energy Landscapes
DJ Wales
– Annu Rev Phys Chem
(2018)
69,
401
Energy Landscapes for the Aggregation of Aβ17-42.
K Röder, DJ Wales
– Journal of the American Chemical Society
(2018)
140,
4018
Terahertz VRT spectroscopy of the water hexamer-d<inf>12</inf>prism: 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,
ARTN 094301
Designing hierarchical molecular complexity: icosahedra of addressable icosahedra
SN Fejer, RG Mantell, DJ Wales
– Molecular Physics
(2018)
1
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 and Pathways for Transitions between Watson-Crick and Hoogsteen Base Pairing in DNA
D Chakraborty, DJ Wales
– Journal of Physical Chemistry Letters
(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
Pathways for diffusion in the potential energy landscape of the network glass former SiO<inf>2</inf>
SP Niblett, M Biedermann, DJ Wales, VK de Souza
– The Journal of chemical physics
(2017)
147,
152726
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
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.
A Ercole, T Desautels, R Das, J Calvert, M Trivedi, C Summers, D Wales
– Intensive Care Medicine Experimental
(2017)
5(Suppl 2),
44