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- Currently displaying 401 - 420 of 709 publications
Theory of C2Hx species on Pt{110}(1 x 2): Structure, stability, and thermal chemistry
The Journal of Physical Chemistry B
(2006)
110
4147
(doi: 10.1021/jp055128n)
Super-Arrhenius diffusion in an undercooled binary Lennard-Jones liquid results from a quantifiable correlation effect
Physical Review Letters
(2006)
96
057802
Equilibrium thermodynamics from basin-sampling - art. no. 044102
J Chem Phys
(2006)
124
044102
(doi: 10.1063/1.2148958)
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
Correlation effects and super-Arrhenius diffusion in binary Lennard- Jones mixtures (12 pages).
Phys. Rev. Lett.
(2006)
96
057802
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)
Potential Energy and Free Energy Landscapes.
J. Phys. Chem. B
(2006)
110
20765-20776
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
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
J Chem Phys
(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.
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.
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)
