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- Currently displaying 401 - 420 of 700 publications
Global Potential Energy Minima of C 6 0(H 2O) n Clusters.
J. Phys. Chem. B
(2006)
110
13357-13362
Thermodynamics of water octamer in a uniform electric field (5 pages).
J. Chem. Phys.
(2006)
125
224302
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
The 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 - art. no. 134504
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
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)n and Ca2+(H2O)n clusters for n⩽20
Chem. Phys. Lett.
(2005)
412
23-28
(doi: 10.1016/j.cplett.2005.06.090)
Finite-size effects in the dynamics and thermodynamics of two-dimensional Coulomb clusters.
Phys. Rev. E
(2005)
72
026110
(doi: 10.1103/physreve.72.026110)
An ab initio study of tunneling splittings in the water trimer.
J. Chem. Phys.
(2005)
123
044302
(doi: 10.1063/1.1954768)
Global minima of (C60)nCa2+, (C60)nF- and (C60)nI- clusters
Chemical Physics Letters
(2005)
410
404
(doi: 10.1016/j.cplett.2005.05.075)
Finding pathways between distant local minima (7 pages)
J Chem Phys
(2005)
122
234903
(doi: 10.1063/1.1931587)
Publisher's Note: Pathways for dissociative methane chemisorption on Pt{110}-(1×2) [Phys. Rev. B 71, 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 (11 pages)
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)
Stacked Clusters of Polycyclic Aromatic Hydrocarbon Molecules
J Phys Chem 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)
