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- Currently displaying 381 - 400 of 694 publications
Correlation effects and super-Arrhenius diffusion in binary Lennard-Jones mixtures (12 pages).
Phys. Rev. B
(2006)
74
134202
(doi: 10.1103/PhysRevB.74.134202)
PHYS 50-Discrete path sampling analysis of mechanisms and rates
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2006)
232
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 (16 pages).
J. Chem. Phys.
(2006)
124
234110
(doi: 10.1063/1.2198806)
Global potential energy minima of C-60(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: 10.1080/00268970600556659)
Theory of C2Hx species on Pt{110}(1 x 2): Structure, stability, and thermal chemistry
J Phys Chem 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 (13 pages).
J. Chem. Phys.
(2006)
124
044102
(doi: 10.1063/1.2148958)
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
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)
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 Potential Energy Minima of C 6 0(H 2O) n Clusters.
J. Phys. Chem. B
(2006)
110
13357-13362
Potential Energy and Free Energy Landscapes.
J. Phys. Chem. B
(2006)
110
20765-20776
Global optimization and folding pathways of selected alpha-helical proteins (12 pages).
Journal of Chemical Physics
(2005)
123
234901
(doi: 10.1063/1.2135783)
Novel Structural Motifs in Clusters of Dipolar Spheres: Knots, Links, and Coils
The journal of physical chemistry. B
(2005)
109
23109
(doi: 10.1021/jp0549632)
