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- Currently displaying 381 - 400 of 695 publications
Correlation effects and super-Arrhenius diffusion in binary Lennard-Jones mixtures
Phys. Rev. B
(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
(2006)
65
1079
(doi: 10.1080/13642819208217922)
Graph transformation method for calculating waiting times in Markov chains
J Chem Phys
(2006)
124
234110
(doi: 10.1063/1.2198806)
Global potential energy minima of C60(H2O)n clusters
The Journal of Physical Chemistry 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}(1x2): 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
Phys Rev Lett
(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
74
(doi: 10.1007/3-540-31618-3_5)
Energy landscapes: calculating pathways and rates
International Reviews in Physical Chemistry
(2006)
25
237
(doi: 10.1080/01442350600676921)
Thermodynamics of water octamer in a uniform electric field (5 pages).
J. Chem. Phys.
(2006)
125
224302
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
Global Potential Energy Minima of C 6 0(H 2O) n Clusters.
J. Phys. Chem. B
(2006)
110
13357-13362
Kinetic analysis of discrete path sampling stationary point databases.
Mol. Phys.
(2006)
104
1497-1507
Theory of C 2H x Species on Pt110(1 x 2): Structure, Stability, and Thermal Chemistry.
J. Phys. Chem. B
(2006)
110
4147-4156
Global optimization and folding pathways of selected α-helical proteins
J. Chem. Phys.
(2005)
123
234901
(doi: 10.1063/1.2135783)
Novel Structural Motifs in Clusters of Dipolar Spheres: Knots, Links, and Coils
J Phys Chem B
(2005)
109
23109
(doi: 10.1021/jp0549632)
