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- Currently displaying 361 - 380 of 682 publications
Potential energy and free energy landscapes
Journal of Physical Chemistry B
(2006)
110
20765
(doi: 10.1021/jp0680544)
Correlation effects and super-Arrhenius diffusion in binary Lennard-Jones mixtures
Physical Review B Condensed Matter and Materials Physics
(2006)
74
134202
(doi: 10.1103/physrevb.74.134202)
PHYS 50-Discrete path sampling analysis of mechanisms and rates
ABSTR PAP AM CHEM S
(2006)
232
Coexistence in small inert gas clusters
Molecular Physics
(2006)
78
151
(doi: 10.1080/00268979300100141)
Structure and energetics of model symmetric and asymmetric decahedra
Philosophical Magazine B Physics of Condensed Matter Statistical Mechanics Electronic Optical and Magnetic Properties
(2006)
65
1079
(doi: 10.1080/13642819208217922)
Graph transformation method for calculating waiting times in Markov chains.
The Journal of Chemical Physics
(2006)
124
234110
(doi: 10.1063/1.2198806)
Global potential energy minima of C60(H2O) n clusters
J Phys Chem B
(2006)
110
13357
(doi: 10.1021/jp0572582)
Kinetic analysis of discrete path sampling stationary point databases
Molecular Physics
(2006)
104
1497
(doi: 10.1080/002689700600556659)
Theory of C2Hx species on Pt{110}(1 x 2): Structure, stability, and thermal chemistry
The journal of physical chemistry. B
(2006)
110
4147
(doi: 10.1021/jp055128n)
Super-Arrhenius Diffusion in an Undercooled Binary Lennard-Jones Liquid Results from a Quantifiable Correlation Effect
Physical Review Letters
(2006)
96
057802
Equilibrium thermodynamics from basin-sampling.
The Journal of chemical physics
(2006)
124
044102
(doi: 10.1063/1.2148958)
Overcoming Energetic and Time Scale Barriers Using the Potential Energy Surface
Lecture Notes in Computational Science and Engineering
(2006)
49
73
(doi: 10.1007/3-540-31618-3_5)
Global Potential Energy Minima of C 6 0(H 2O) n Clusters.
J. Phys. Chem. B
(2006)
110
13357-13362
Thermodynamics of water octamer in a uniform electric field (5 pages).
J. Chem. Phys.
(2006)
125
224302
Energy landscapes: calculating pathways and rates
International Reviews in Physical Chemistry
(2006)
25
237
(doi: 10.1080/01442350600676921)
Correlation effects and super-Arrhenius diffusion in binary Lennard- Jones mixtures (12 pages).
Phys. Rev. Lett.
(2006)
96
057802
Potential Energy and Free Energy Landscapes.
J. Phys. Chem. B
(2006)
110
20765-20776
Theory of C 2H x Species on Pt110(1 x 2): Structure, Stability, and Thermal Chemistry.
J. Phys. Chem. B
(2006)
110
4147-4156
Kinetic analysis of discrete path sampling stationary point databases.
Mol. Phys.
(2006)
104
1497-1507
Global optimization and folding pathways of selected α-helical proteins -: art. no. 234901
The Journal of chemical physics
(2005)
123
234901
(doi: 10.1063/1.2135783)
