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- Currently displaying 441 - 460 of 682 publications
Equilibrium properties of clusters in the harmonic superposition approximation
Chem. Phys. Lett.
(2002)
366
176
Bifurcation tunneling dynamics in the water trimer
J. Chem. Phys.
(2002)
117
8823-8835
(doi: 10.1063/1.1509750)
Theoretical study of rearrangements in water dimer and trimer
Molecular Physics
(2002)
100
2793
(doi: 10.1080/00268970210142648)
Theoretical Study of Rearrangements in Boranes
Inorganic Chemistry
(2002)
26
3845
(doi: 10.1021/ic00270a006)
Diatomics-in-molecules potentials incorporating ab initio data: Application to ionic, Rydberg-excited, and molecule-doped rare gas clusters
Compu. Phys. Comm.
(2002)
145
141
Some Estimates of Tunneling Splittings in Small Clusters
Journal of the American Chemical Society
(2002)
115
11191
(doi: 10.1021/ja00077a017)
Rearrangement mechanisms of B12H122- and C2B10H12
Journal of the American Chemical Society
(2002)
115
1557
(doi: 10.1021/ja00057a049)
Balanced geometries and structural trends in covalent, ionic, and van der Waals clusters
\jacs
(2002)
112
7908
(doi: 10.1021/ja00178a010)
Empirical Correlations between Thermodynamic Properties and Intermolecular Forces
\jacs
(2002)
117
5013
(doi: 10.1021/ja00123a001)
Theoretical study of water trimer
Journal of the American Chemical Society
(2002)
115
11180
(doi: 10.1021/ja00077a016)
Gradient Line Reaction Path for an SN2 Reaction at Neutral Nitrogen
The Journal of Physical Chemistry
(2002)
98
7942
(doi: 10.1021/j100084a005)
Ab Initio Studies of Fundamental Cluster Rearrangement Mechanisms
\jacs
(2002)
114
5399
(doi: 10.1021/ja00039a060)
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
The Journal of Chemical Physics
(2002)
116
3777
(doi: 10.1063/1.1436470)
Collapse of Lennard-Jones homopolymers: Size effects and energy landscapes
J. Chem. Phys.
(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
Global optimization and the energy landscapes of Dzugutov clusters
Faraday Discuss
(2002)
118
159
(doi: 10.1039/b008881l)
