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  • Currently displaying 21 - 40 of 562 publications
Predicting Pathways between Distant Configurations for Biomolecules
K Roder, DJ Wales
– JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2018)
14,
4271
The energy landscapes of mini-dumbbell DNA octanucleotides
JS Klimavicz, K Röder, DJ Wales
– Journal of chemical theory and computation
(2018)
14,
3870
Tunneling splittings from path-integral molecular dynamics using a Langevin thermostat
CL Vaillant, DJ Wales, SC Althorpe
– Journal of Chemical Physics
(2018)
148,
234102
Exotic bilayer crystals in a strong magnetic field
WN Faugno, AJ Duthie, DJ Wales, JK Jain
– Physical Review B
(2018)
97,
245424
Loss surface of XOR artificial neural networks.
D Mehta, X Zhao, EA Bernal, DJ Wales
– Physical Review E
(2018)
97,
052307
From sticky-hard-sphere to Lennard-Jones-type clusters.
L Trombach, RS Hoy, DJ Wales, P Schwerdtfeger
– Physical review. 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
– J Am Chem Soc
(2018)
140,
4018
Terahertz VRT spectroscopy of the water hexamer-d12 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
– The 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
Path Integral Energy Landscapes for Water Dimer
CL Vaillant, SC Althorpe, DJ Wales
– Journal of chemical theory and computation
(2019)
15,
33
Energy Landscape of the Designed Protein Top7
S Neelamraju, S Gosavi, DJ Wales
– J Phys Chem B
(2018)
122,
12282
Energy Landscape and Pathways for Transitions between Watson-Crick and Hoogsteen Base Pairing in DNA
D Chakraborty, DJ Wales
– The 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 SiO2
SP Niblett, M Biedermann, DJ Wales, VK de Souza
– 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