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- Currently displaying 401 - 420 of 703 publications
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
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)
Global minima for water clusters (H2O)n, n ≤ 21, described by a five-site empirical potential
Chemical Physics Letters
(2005)
415
302
(doi: 10.1016/j.cplett.2005.09.019)
Energy landscapes and properties of biomolecules
Physical Biology
(2005)
2
s86
(doi: 10.1088/1478-3975/2/4/s02)
Intermolecular forces and clusters: Contributions in honour of anthony stone
Structure and Bonding
(2005)
116
ix
Diagnosing broken ergodicity using an energy fluctuation metric
The Journal of Chemical Physics
(2005)
123
134504
(doi: 10.1063/1.2035080)
Influence of vibrational energy flow on isomerization of flexible molecules: Incorporating non-Rice-Ramsperger-Kassel-Marcus kinetics in the simulation of dipeptide isomerization
The Journal of Chemical Physics
(2005)
123
124304
(doi: 10.1063/1.2011399)
Pathways for dissociative ethane chemisorption on Pt{110} (1x2) using density functional theory
Chemical Physics Letters
(2005)
413
289
(doi: 10.1016/j.cplett.2005.07.074)
Global minima and energetics of Li+(H2O) and Ca2+(H2O) clusters for n⩽ 20
Chemical Physics Letters
(2005)
412
23-28
(doi: 10.1016/j.cplett.2005.06.090)
Finite Size Effects in the Dynamics and Thermodynamics of 2D Coulomb Clusters
Physical Review E Statistical Nonlinear and Soft Matter Physics
(2005)
72
026110
(doi: 10.1103/physreve.72.026110)
An ab initio study of tunneling splittings in the water trimer - art. no. 044302
J. Chem. Phys.
(2005)
123
5993-5999
(doi: 10.1063/1.1954768)
Global minima of (C-60)(n)Ca2+, (C-60)(n)F- and (C-60)(n)I- clusters
Chemical Physics Letters
(2005)
410
404
(doi: 10.1016/j.cplett.2005.05.075)
Finding pathways between distant local minima
The Journal of Chemical Physics
(2005)
122
234903
(doi: 10.1063/1.1931587)
Publisher's Note: Pathways for dissociative methane chemisorption on Pt{110}-(1 x 2) (vol 71, pg 113410, 2005)
Physical Review B Condensed Matter and Materials Physics
(2005)
71
209902
(doi: 10.1103/physrevb.71.209902)
Protonated water clusters described by an empirical valence bond potential.
The Journal of Chemical Physics
(2005)
122
134306
(doi: 10.1063/1.1869987)
Pathways for dissociative methane chemisorption on Pt{110}-(1x2)
Physical Review B
(2005)
71
113410
(doi: 10.1103/physrevb.71.113410)
