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- Currently displaying 581 - 600 of 683 publications
Calculation of thermodynamic properties of small Lennard-Jones clusters incorporating anharmonicity
The Journal of Chemical Physics
(1995)
102
9659
(doi: 10.1063/1.468785)
Empirical correlations between thermodynamic properties and intermolecular forces
Journal of the American Chemical Society
(1995)
117
Potential energy surfaces of van der Waals complexes of water and hydrogen halides modeled using distributed multipoles
The Journal of Chemical Physics
(1995)
102
5551
(doi: 10.1063/1.469284)
Reaction path zero-point energy from diffusion Monte Carlo calculations
The Journal of Chemical Physics
(1995)
102
1592
(doi: 10.1063/1.468891)
POTENTIAL-ENERGY SURFACES OF SEVERAL VAN-DER-WAALS COMPLEXES MODELED USING DISTRIBUTED MULTIPOLES
Chem. Phys. Lett.
(1995)
240
89-96
POTENTIAL-ENERGY SURFACES OF VAN-DER-WAALS COMPLEXES OF WATER AND HYDROGEN HALIDES MODELED USING DISTRIBUTED MULTIPOLES
J. Chem. Phys.
(1995)
102
5551-5565
REACTION-PATH ZERO-POINT ENERGY FROM DIFFUSION MONTE- CARLO CALCULATIONS
J. Chem. Phys.
(1995)
102
1592-1596
THE EFFECT OF THE RANGE OF THE POTENTIAL ON THE STRUCTURES OF CLUSTERS
J. Chem. Phys.
(1995)
103
4234-4249
MAGIC NUMBERS AND GROWTH SEQUENCES OF SMALL FACE- CENTERED-CUBIC AND DECAHEDRAL CLUSTERS
Chem. Phys. Lett.
(1995)
247
339-347
GRADIENT PATHS OF THE REACTIONS OF ELECTROPHILIC ADDITION OF HF TO ETHYLENE AND 1,2-H-SHIFT IN H2PN
J. Struct. Chem.
(1995)
36
525-537
Topography of potential-energy surfaces for Van der Waals complexes
Faraday Discussions
(1994)
97
243
(doi: 10.1039/FD9949700243)
Rearrangements in model face-centered-cubic solids
Physical review. B, Condensed matter
(1994)
50
12342
(doi: 10.1103/physrevb.50.12342)
REARRANGEMENTS OF 55-ATOM LENNARD-JONES AND (C-60)(55) CLUSTERS
The Journal of Chemical Physics
(1994)
101
3750
(doi: 10.1063/1.467559)
Free energy barriers to melting in atomic clusters
J. Chem. Phys.
(1994)
101
1460
(doi: 10.1063/1.467771)
TRANSITION VECTOR SYMMETRY AND THE INTERNAL PSEUDO-ROTATION AND INVERSION PATHS OF CLF4+
Journal of the Chemical Society, Faraday Transactions
(1994)
90
1831
(doi: 10.1039/FT9949001831)
GRADIENT-LINE REACTION PATHS FOR 1,2 H SHIFT REACTIONS IN PHOSPHINONITRENE AND FORMALDEHYDE, AND H2 ELIMINATION FROM FORMALDEHYDE
Physical Chemistry Chemical Physics
(1994)
90
1839
(doi: 10.1039/ft9949001839)
Electronic structure of small silicon clusters.
Phys Rev A
(1994)
49
2195-2198
(doi: 10.1103/PhysRevA.49.2195)
Gradient line reaction path of HF addition to ethylene
Chemical Physics Letters
(1994)
218
413
(doi: 10.1016/0009-2614(94)00018-2)
Ab initio calculation of molecular structure by expansion of the electron density
Chemical Physics Letters
(1994)
217
302-310
(doi: 10.1016/0009-2614(93)e1387-v)
