검색결과 : 9건
| No. | Article |
|---|---|
| 1 |
Exchange energy density and some approximate exchange potentials obtained from Hartree-Fock theory of the ground state of the Be atom Howard IA, March NH, Alonso JA, Cordero NA, Van Doren VE Chemical Physics Letters, 343(1-2), 166, 2001 |
| 2 |
Density functional calculations on the structure of crystalline polyethylene under high pressures Miao MS, Zhang ML, Van Doren VE, Van Alsenoy C, Martins JL Journal of Chemical Physics, 115(24), 11317, 2001 |
| 3 |
Combining the Monte Carlo technique with (SI)-S-29 NMR spectroscopy: Simulations of cation locations in zeolites with various Si/Al ratios Maurin G, Senet P, Devautour S, Gaveau P, Henn F, Van Doren VE, Giuntini JC Journal of Physical Chemistry B, 105(38), 9157, 2001 |
| 4 |
Boron B-12 cluster embedded in graphitic fragments Peeters A, Van Alsenoy C, March NH, Klein DJ, Van Doren VE Journal of Physical Chemistry B, 105(43), 10546, 2001 |
| 5 |
Density functional calculations of the structure of crystalline urea under high pressure Miao MS, Van Doren VE, Keuleers R, Desseyn HO, Van Alsenoy C, Martins JL Chemical Physics Letters, 316(3-4), 297, 2000 |
| 6 |
Investigation of exchange potentials for excited states by parameter fitting Paragi G, Gyemant IK, Van Doren VE Chemical Physics Letters, 324(5-6), 440, 2000 |
| 7 |
Local density approximation calculation of the conformation and electronic structure of poly(fluoroethylene)s Miao MS, Zhang ML, Van Doren VE, Ladik JJ, Mintmire JW Journal of Physical Chemistry A, 104(29), 6809, 2000 |
| 8 |
Calculation of the total energy per unit cell and of the band structures of the five nucleotide base stacks using the local-density approximation Zhang ML, Miao MS, Van Doren VE, Ladik JJ, Mintmire JW Journal of Chemical Physics, 111(18), 8696, 1999 |
| 9 |
First-principles calculation of the conformation and electronic structure of polyparaphenylene Miao MS, Van Camp PE, Van Doren VE, Ladik JJ, Mintmire JW Journal of Chemical Physics, 109(21), 9623, 1998 |