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  • Currently displaying 241 - 260 of 683 publications
Author(s)
Publication title
Journal Name
Publication year
A conformational factorisation approach for estimating the binding free energies of macromolecules
K Mochizuki, CS Whittleston, S Somani, H Kusumaatmaja, DJ Wales
Physical chemistry chemical physics : PCCP
(2014)
16
Design principles for Bernal spirals and helices with tunable pitch.
SN Fejer, D Chakrabarti, H Kusumaatmaja, DJ Wales
Nanoscale
(2014)
6
Observation time scale, free-energy landscapes, and molecular symmetry.
DJ Wales, P Salamon
Proc Natl Acad Sci U S A
(2013)
111
Communication: a new paradigm for structure prediction in multicomponent systems.
D Schebarchov, DJ Wales
J Chem Phys
(2013)
139
Potential energy landscapes for the 2D XY model: Minima, transition states, and pathways
D Mehta, C Hughes, M Schröck, DJ Wales
Journal of Chemical Physics
(2013)
139
Communication: Kinetics of chemical ordering in Ag-Au and Ag-Ni nanoalloys
F Calvo, A Fortunelli, F Negreiros, DJ Wales
The Journal of Chemical Physics
(2013)
139
Surveying a complex potential energy landscape: Overcoming broken ergodicity using basin-sampling
DJ Wales
Chemical Physics Letters
(2013)
584
Exploring energy landscapes: Metrics, pathways, and normal-mode analysis for rigid-body molecules
V Rühle, H Kusumaatmaja, D Chakrabarti, DJ Wales
Journal of Chemical Theory and Computation
(2013)
9
A left-handed building block self-assembles into right-and left-handed helices
SW Olesen, SN Fejer, D Chakrabarti, DJ Wales
Rsc Advances
(2013)
3
Energy landscapes and global thermodynamics for alanine peptides.
S Somani, DJ Wales
Journal of Chemical Physics
(2013)
139
Energy landscapes, structural topologies and rearrangement mechanisms in clusters of dipolar particles
JD Farrell, C Lines, JJ Shepherd, D Chakrabarti, MA Miller, DJ Wales
Soft Matter
(2013)
9
Visualizing basins of attraction for different minimization algorithms
D Asenjo, JD Stevenson, DJ Wales, D Frenkel
The journal of physical chemistry. B
(2013)
117
Local Frustration Determines Molecular and Macroscopic Helix Structures
CJ Forman, SN Fejer, D Chakrabarti, PD Barker, DJ Wales
J Phys Chem B
(2013)
117
Communication: Certifying the potential energy landscape.
D Mehta, JD Hauenstein, DJ Wales
Journal of Chemical Physics
(2013)
138
Defect motifs for constant mean curvature surfaces.
H Kusumaatmaja, DJ Wales
Physical Review Letters
(2013)
110
Symmetrisation schemes for global optimisation of atomic clusters.
MT Oakley, RL Johnston, DJ Wales
Phys Chem Chem Phys
(2013)
15
Designing a Bernal Spiral from Patchy Colloids
JWR Morgan, D Chakrabarti, N Dorsaz, DJ Wales
ACS Nano
(2013)
7
Investigation of terahertz vibration-rotation tunneling spectra for the water octamer.
JO Richardson, DJ Wales, SC Althorpe, RP McLaughlin, MR Viant, O Shih, RJ Saykally
Journal of Physical Chemistry A
(2013)
117
Hydrogen in Light-Metal Cage Assemblies: Towards a Nanofoam Storage
FY Naumkin, DJ Wales
Progress in Theoretical Chemistry and Physics
(2013)
27
Energy landscapes and tunneling splittings for water clusters
DJ Wales
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2013)
246