Directional hydrogen bonding in the MM3 force field: II.
- Published in:
- Journal of Computational Chemistry, 1998, v. 19, n. 9, p. 1001, doi. 10.1002/(SICI)1096-987X(19980715)19:9<1001::AID-JCC2>3.0.CO;2-U
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Works matching IS 01928651 AND DT 1998 AND VI 19 AND IP 9
Results: 11
1
2
Ab initio quantum chemistry on the Cray T3E massively parallel supercomputer: II.
- Published in:
- Journal of Computational Chemistry, 1998, v. 19, n. 9, p. 1053, doi. 10.1002/(SICI)1096-987X(19980715)19:9<1053::AID-JCC6>3.0.CO;2-P
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- Article
3
Parallel implementation of divide-and-conquer semiempirical quantum chemistry calculations.
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- Journal of Computational Chemistry, 1998, v. 19, n. 9, p. 1101, doi. 10.1002/(SICI)1096-987X(19980715)19:9<1101::AID-JCC10>3.0.CO;2-8
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- Article
4
Protonation of thymine, cytosine, adenine, and guanine DNA nucleic acid bases: Theoretical investigation into the framework of density functional theory.
- Published in:
- Journal of Computational Chemistry, 1998, v. 19, n. 9, p. 989, doi. 10.1002/(SICI)1096-987X(19980715)19:9<989::AID-JCC1>3.0.CO;2-F
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- Article
5
TheRate: Program for ab initio direct dynamics calculations of thermal and vibrational-state-selected rate constants.
- Published in:
- Journal of Computational Chemistry, 1998, v. 19, n. 9, p. 1039, doi. 10.1002/(SICI)1096-987X(19980715)19:9<1039::AID-JCC5>3.0.CO;2-R
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- Article
6
Neighbor-list reduction: Optimization for computation of molecular van der Waals and solvent-accessible surface areas.
- Published in:
- Journal of Computational Chemistry, 1998, v. 19, n. 9, p. 1110, doi. 10.1002/(SICI)1096-987X(19980715)19:9<1110::AID-JCC11>3.0.CO;2-9
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7
Searching for saddle points of potential energy surfaces by following a reduced gradient.
- Published in:
- Journal of Computational Chemistry, 1998, v. 19, n. 9, p. 1087, doi. 10.1002/(SICI)1096-987X(19980715)19:9<1087::AID-JCC9>3.0.CO;2-M
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- Article
8
G2 ab initio calculations on three-membered rings: Role of hydrogen atoms.
- Published in:
- Journal of Computational Chemistry, 1998, v. 19, n. 9, p. 1072, doi. 10.1002/(SICI)1096-987X(19980715)19:9<1072::AID-JCC8>3.0.CO;2-N
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- Article
9
Parallel pseudospectral electronic structure: I. Hartree-Fock calculations.
- Published in:
- Journal of Computational Chemistry, 1998, v. 19, n. 9, p. 1017, doi. 10.1002/(SICI)1096-987X(19980715)19:9<1017::AID-JCC3>3.0.CO;2-T
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10
Ab initio molecular orbital study of energies and conformers of 3,4-dihydro-1,2-dithiin, 3,6-dihydro-1,2-dithiin, 4 H-1,3-dithiin, and 2,3-dihydro-1,4-dithiin.
- Published in:
- Journal of Computational Chemistry, 1998, v. 19, n. 9, p. 1064, doi. 10.1002/(SICI)1096-987X(19980715)19:9<1064::AID-JCC7>3.0.CO;2-O
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11
Parallel pseudospectral electronic structure: II. Localized Møller-Plesset calculations.
- Published in:
- Journal of Computational Chemistry, 1998, v. 19, n. 9, p. 1030, doi. 10.1002/(SICI)1096-987X(19980715)19:9<1030::AID-JCC4>3.0.CO;2-R
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- Article