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- Currently displaying 401 - 420 of 694 publications
Global minima for water clusters (H2O)n, n ≤ 21, described by a five-site empirical potential
Chem. Phys. Lett.
(2005)
416
302
(doi: 10.1016/j.cplett.2005.09.019)
Energy landscapes and properties of biomolecules.
Phys Biol
(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
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.
Journal of Chemical Physics
(2005)
123
124304
(doi: 10.1063/1.2011399)
Pathways for dissociative ethane chemisorption on Pt{1 1 0} (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)n and Ca2+(H2O)n clusters for n ≤ 20
Chemical Physics Letters
(2005)
412
23
(doi: 10.1016/j.cplett.2005.06.090)
Finite-size effects in the dynamics and thermodynamics of two-dimensional Coulomb clusters - art. no. 026110
Phys. Rev. E
(2005)
72
026110
(doi: 10.1103/physreve.72.026110)
An ab initio study of tunneling splittings in the water dimer
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 - art. no. 234903
J Chem Phys
(2005)
122
234903
(doi: 10.1063/1.1931587)
Protonated water clusters described by an empirical valence bond potential (11 pages)
Journal of Chemical Physics
(2005)
122
134306
(doi: 10.1063/1.1869987)
Pathways for dissociative methane chemisorption onPt{110}−(1×2)
Physical Review B Condensed Matter and Materials Physics
(2005)
71
113410
(doi: 10.1103/physrevb.71.113410)
Stacked clusters of polycyclic aromatic hydrocarbon molecules.
Journal of Physical Chemistry A
(2005)
109
2487
(doi: 10.1021/jp046745z)
How many dimensions are required to approximate the potential energy landscape of a model protein? - art. no. 084714
Journal of Chemical Physics
(2005)
122
84714
(doi: 10.1063/1.1854123)
Discussion
PHILOS T ROY SOC A
(2005)
363
375
Energy landscapes, self-assembly and viruses
Journal of Theoretical Medicine
(2005)
6
107
(doi: 10.1080/10273660500149570)
Novel Structural Motifs in Clusters of Dipolar Spheres: Knots, Links, and Coils
J. Phys. Chem. B
(2005)
109
23109-23112
An ab initio study of tunneling splittings in the water trimer (7 pages)
J. Chem. Phys.
(2005)
123
044302
