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- Currently displaying 381 - 400 of 688 publications
Equilibrium thermodynamics from basin-sampling
The Journal of Chemical Physics
(2006)
124
044102
(doi: 10.1063/1.2148958)
Thermodynamics of water octamer in a uniform electric field (5 pages).
J. Chem. Phys.
(2006)
125
224302
Potential Energy and Free Energy Landscapes.
J. Phys. Chem. B
(2006)
110
20765-20776
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
Correlation effects and super-Arrhenius diffusion in binary Lennard- Jones mixtures (12 pages).
Phys. Rev. Lett.
(2006)
96
057802
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
73
(doi: 10.1007/3-540-31618-3_5)
Global optimization and folding pathways of selected α-helical proteins - art. no. 234901
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
Chem. Phys. Lett.
(2005)
416
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.
The 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), and Ca2+(H2O)(n) clusters for n <= 20
Chem. Phys. Lett.
(2005)
412
23
(doi: 10.1016/j.cplett.2005.06.090)
Finite Size Effects in the Dynamics and Thermodynamics of 2D Coulomb Clusters
Phys Rev E Stat Nonlin Soft Matter Phys
(2005)
72
026110
(doi: 10.1103/PhysRevE.72.026110)
An ab initio study of tunneling splittings in the water trimer - art. no. 044302
Journal of Chemical Physics
(2005)
123
044302
(doi: 10.1063/1.1954768)
