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- Currently displaying 481 - 500 of 704 publications
Theoretical study of water trimer
Journal of the American Chemical Society
(2002)
115
11180
(doi: 10.1021/ja00077a016)
Multireference perturbation study of ClF 4 +
Physical Chemistry Chemical Physics
(2002)
4
1722
(doi: 10.1039/b108187j)
Saddle points and dynamics of Lennard-Jones clusters, solids, and supercooled liquids
Journal of Chemical Physics
(2002)
116
3777
(doi: 10.1063/1.1436470)
Collapse of Lennard-Jones homopolymers: Size effects and energy landscapes
The Journal of Chemical Physics
(2002)
116
2642
(doi: 10.1063/1.1435572)
The infrared and ultraviolet spectra of single conformations of methyl-capped dipeptides: N-acetyl tryptophan amide and N-acetyl tryptophan methyl amide
J. Chem. Phys.
(2002)
117
10688-10702
Energy landscapes: An overview
Materials Research Society Symposium Proceedings
(2002)
700
271
Global optimization and the energy landscapes of Dzugutov clusters.
Faraday Discuss
(2002)
118
159
(doi: 10.1039/b008881l)
Characterization of anharmonicities on complex potential energy surfaces: Perturbation theory and simulation
J. Chem. Phys.
(2001)
115
9627
(doi: 10.1063/1.1415462)
Modeling the structure of clusters ofC60molecules
Phys. Rev. B
(2001)
64
2354091
(doi: 10.1103/PhysRevB.64.235409)
Crystals of binary Lennard-Jones solids - art. no. 184201
Physical Review B
(2001)
64
184201
(doi: 10.1103/physrevb.64.184201)
A microscopic basis for the global appearance of energy landscapes.
Science (New York, N.Y.)
(2001)
293
2067
(doi: 10.1126/science.1062565)
Comment on "effect of potential energy distribution on the melting of clusters"
Physical Review Letters
(2001)
87
119301/1
Comment on “effect of potential energy distribution on the melting of clusters”
Physical Review Letters
(2001)
8711
119301
Connections between structure, thermodynamics, and dynamics of finite systems and bulk material.
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2001)
222
U190
Energy landscapes of model glass formers
Physical Review B Condensed Matter and Materials Physics
(2001)
6402
024205
(doi: 10.1103/physrevb.64.024205)
Transition states and rearrangement mechanisms from hybrid eigenvector-following and density functional theory. Application to C10H10 and defect migration in crystalline silicon
Chemical Physics Letters
(2001)
341
185
Dynamics and Thermodynamics of Supercooled Liquids and Glasses from a Model Energy Landscape
Physical Review B
(2001)
6321
214204
(doi: 10.1103/PhysRevB.63.214204)
Quantum partition functions from classical distributions: Application to rare-gas clusters
Journal of Chemical Physics
(2001)
114
7312
(doi: 10.1063/1.1359768)
