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- Currently displaying 281 - 300 of 709 publications
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
J Phys Chem B
(2013)
117
12717
(doi: 10.1021/jp312457a)
Local frustration determines molecular and macroscopic helix structures.
The 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.
Phys Rev Lett
(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
The 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)
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 CH 4 on Ni{100}
Physical chemistry chemical physics : PCCP
(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
Journal of chemical theory and computation
(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)
Symmetrization of the AMBER and CHARMM force fields (vol 31, pg 1402, 2010)
Journal of Computational Chemistry
(2012)
33
2209
(doi: 10.1002/jcc.23064)
Decoding the energy landscape: Extracting structure, dynamics and thermodynamics
Philosophical transactions. Series A, Mathematical, physical, and engineering sciences
(2012)
370
2877
(doi: 10.1098/rsta.2011.0208)
Bond-selective energy redistribution in the chemisorption of CH3D and CD3H on Pt{110}-(1×2): A first-principles molecular dynamics study
Computational and Theoretical Chemistry
(2012)
990
144
(doi: 10.1016/j.comptc.2011.11.048)
