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- Currently displaying 381 - 400 of 689 publications
Energy landscapes: Calculating pathways and rates
International Reviews in Physical Chemistry
(2006)
25
237
(doi: 10.1080/01442350600676921)
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)
Correlation effects and super-Arrhenius diffusion in binary Lennard- Jones mixtures (12 pages).
Phys. Rev. Lett.
(2006)
96
057802
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 α -helical proteins
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
Chem. Phys. Lett.
(2005)
415
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 (9 pages)
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 - art. no. 124304
J Chem Phys
(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 2D Coulomb Clusters
Physical Review E
(2005)
72
026110
(doi: 10.1103/PhysRevE.72.026110)
An ab initio study of tunneling splittings in the water trimer.
Journal of Chemical Physics
(2005)
123
5993-5999
(doi: 10.1063/1.1954768)
Global minima of (C60)nCa2+, (C 60)nF- and (C60)nI - clusters
Chem. Phys. Lett.
(2005)
410
404
(doi: 10.1016/j.cplett.2005.05.075)
Finding pathways between distant local minima.
Journal of Chemical Physics
(2005)
122
234903
(doi: 10.1063/1.1931587)
Protonated water clusters described by an empirical valence bond potential
J. Chem. Phys.
(2005)
122
134306
(doi: 10.1063/1.1869987)
