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- Currently displaying 261 - 280 of 694 publications
Communication: a new paradigm for structure prediction in multicomponent systems.
The Journal of Chemical Physics
(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
J Chem Phys
(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.
The 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
J Phys Chem B
(2013)
117
12717
(doi: 10.1021/jp312457a)
Local frustration determines molecular and macroscopic helix structures.
Journal of Physical Chemistry B
(2013)
117
7918
(doi: 10.1021/jp4040503)
Communication: Certifying the potential energy landscape
The 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
Physical chemistry chemical physics : PCCP
(2013)
15
3965
(doi: 10.1039/c3cp44332a)
Investigation of Terahertz Vibration-Rotation Tunneling Spectra for the Water Octamer
The journal of physical chemistry. A
(2013)
117
6960
(doi: 10.1021/jp311306a)
Energy landscapes and tunneling splittings for water clusters
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2013)
246
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)
Nuclear quantum effects on the stability of cationic neon clusters
Chemical Physics Letters
(2012)
551
38
(doi: 10.1016/j.cplett.2012.09.013)
Mode-specificity and transition state-specific energy redistribution in the chemisorption of CH4 on Ni{100}.
Phys Chem Chem Phys
(2012)
14
15879
(doi: 10.1039/c2cp42345f)
Beryllium cluster cages endohedrally doped by hydrogen: H 2@Be n (8 ≤ n ≤ 14)
International Journal of Quantum Chemistry
(2012)
112
3068
(doi: 10.1002/qua.24235)
