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- Currently displaying 401 - 420 of 704 publications
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
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)
Energy landscapes: calculating pathways and rates
International Reviews in Physical Chemistry
(2006)
25
237
(doi: 10.1080/01442350600676921)
Global optimization and folding pathways of selected α-helical proteins
The Journal of Chemical Physics
(2005)
123
234901
(doi: 10.1063/1.2135783)
Novel structural motifs in clusters of dipolar spheres: knots, links, and coils.
Journal of Physical Chemistry 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 (9 pages)
J. Chem. Phys.
(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.
Journal of Chemical Physics
(2005)
123
124304
(doi: 10.1063/1.2011399)
Pathways for dissociative ethane chemisorption on Pt{110} (1×2) 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)n 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
The Journal of Chemical Physics
(2005)
123
044302
(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
404-409
(doi: 10.1016/j.cplett.2005.05.075)
Publisher's Note: Pathways for dissociative methane chemisorption on Pt{110}-(1 x 2) (vol 71, pg 113410, 2005)
Physical Review B
(2005)
71
209902
(doi: 10.1103/physrevb.71.209902)
Protonated water clusters described by an empirical valence bond potential
Journal of Chemical Physics
(2005)
122
134306
(doi: 10.1063/1.1869987)
