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- Currently displaying 261 - 280 of 688 publications
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
J Chem Phys
(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
The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces and Biophysical
(2013)
117
7918
(doi: 10.1021/jp4040503)
Communication: Certifying the potential energy landscape.
J Chem Phys
(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.
J Phys Chem 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
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)
Quasi-Continuous Interpolation Scheme for Pathways between Distant Configurations.
J Chem Theory Comput
(2012)
8
5020
(doi: 10.1021/ct3004832)
Hydrogen trapped in Be n cluster cages: The atomic encapsulation option
Chemical Physics Letters
(2012)
545
44
(doi: 10.1016/j.cplett.2012.07.027)
A local rigid body framework for global optimization of biomolecules
Journal of chemical theory and computation
(2012)
8
5159
(doi: 10.1021/ct3004589)
Chaotic dynamics near steep transition states
Molecular Physics
(2012)
110
1839
(doi: 10.1080/00268976.2012.684894)
Decoding the energy landscape: extracting structure, dynamics and thermodynamics
Philosophical Transactions of the Royal Society A Mathematical Physical and Engineering Sciences
(2012)
370
2877
(doi: 10.1098/rsta.2011.0208)
