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- Currently displaying 241 - 260 of 683 publications
A conformational factorisation approach for estimating the binding free energies of macromolecules
Physical chemistry chemical physics : PCCP
(2014)
16
2842
(doi: 10.1039/c3cp53537a)
Design principles for Bernal spirals and helices with tunable pitch.
Nanoscale
(2014)
6
9448
(doi: 10.1039/c4nr00324a)
Observation time scale, free-energy landscapes, and molecular symmetry.
Proc Natl Acad Sci U S A
(2013)
111
617
(doi: 10.1073/pnas.1319599111)
Communication: a new paradigm for structure prediction in multicomponent systems.
J Chem Phys
(2013)
139
221101
(doi: 10.1063/1.4843956)
Potential energy landscapes for the 2D XY model: Minima, transition states, and pathways
Journal of Chemical Physics
(2013)
139
(doi: 10.1063/1.4830400)
Communication: Kinetics of chemical ordering in Ag-Au and Ag-Ni nanoalloys
The Journal of Chemical Physics
(2013)
139
111102
(doi: 10.1063/1.4821582)
Surveying a complex potential energy landscape: Overcoming broken ergodicity using basin-sampling
Chemical Physics Letters
(2013)
584
1
(doi: 10.1016/j.cplett.2013.07.066)
Exploring energy landscapes: Metrics, pathways, and normal-mode analysis for rigid-body molecules
Journal of Chemical Theory and Computation
(2013)
9
4026
(doi: 10.1021/ct400403y)
A left-handed building block self-assembles into right-and left-handed helices
Rsc Advances
(2013)
3
12905
(doi: 10.1039/c3ra41813h)
Energy landscapes and global thermodynamics for alanine peptides.
Journal of Chemical Physics
(2013)
139
121909
(doi: 10.1063/1.4813627)
Energy landscapes, structural topologies and rearrangement mechanisms in clusters of dipolar particles
Soft Matter
(2013)
9
5407
(doi: 10.1039/c3sm50711d)
Visualizing basins of attraction for different minimization algorithms
The journal of physical chemistry. B
(2013)
117
12717
(doi: 10.1021/jp312457a)
Local Frustration Determines Molecular and Macroscopic Helix Structures
J Phys Chem B
(2013)
117
7918
(doi: 10.1021/jp4040503)
Communication: Certifying the potential energy landscape.
Journal of Chemical Physics
(2013)
138
171101
(doi: 10.1063/1.4803162)
Defect motifs for constant mean curvature surfaces.
Physical Review Letters
(2013)
110
165502
Symmetrisation schemes for global optimisation of atomic clusters.
Phys Chem Chem Phys
(2013)
15
3965
(doi: 10.1039/c3cp44332a)
Investigation of terahertz vibration-rotation tunneling spectra for the water octamer.
Journal of Physical Chemistry A
(2013)
117
6960
(doi: 10.1021/jp311306a)
Hydrogen in Light-Metal Cage Assemblies: Towards a Nanofoam Storage
Progress in Theoretical Chemistry and Physics
(2013)
27
211
(doi: 10.1007/978-3-319-01529-3_12)
Energy landscapes and tunneling splittings for water clusters
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2013)
246
