Works matching IS 01928651 AND DT 1997 AND VI 18 AND IP 11
Results: 8
Ab initio molecular orbital calculations of 3,4-dihydro-1,2-dioxin, 3,6-dihydro-1,2-dioxin, 4 H-1,3-dioxin (1,3-diox-4-ene), and 2,3-dihydro-1,4-dioxin (1,4-dioxene).
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- Journal of Computational Chemistry, 1997, v. 18, n. 11, p. 1392, doi. 10.1002/(SICI)1096-987X(199708)18:11<1392::AID-JCC6>3.0.CO;2-G
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Direct-list algorithm for configuration interaction calculations.
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- Journal of Computational Chemistry, 1997, v. 18, n. 11, p. 1329, doi. 10.1002/(SICI)1096-987X(199708)18:11<1329::AID-JCC1>3.0.CO;2-N
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Ab initio calculations and molecular mechanics (MM3) force field development for ammonium and protonated aliphatic amines.
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- Journal of Computational Chemistry, 1997, v. 18, n. 11, p. 1371, doi. 10.1002/(SICI)1096-987X(199708)18:11<1371::AID-JCC5>3.0.CO;2-I
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Fast Ewald sums for general van der Waals potentials.
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- Journal of Computational Chemistry, 1997, v. 18, n. 11, p. 1365, doi. 10.1002/(SICI)1096-987X(199708)18:11<1365::AID-JCC4>3.0.CO;2-J
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Structural and energetic relations between β turns.
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- Journal of Computational Chemistry, 1997, v. 18, n. 11, p. 1415, doi. 10.1002/(SICI)1096-987X(199708)18:11<1415::AID-JCC8>3.0.CO;2-O
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Quasi-Hamiltonian equations of motion for internal coordinate molecular dynamics of polymers.
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- Journal of Computational Chemistry, 1997, v. 18, n. 11, p. 1354, doi. 10.1002/(SICI)1096-987X(199708)18:11<1354::AID-JCC3>3.0.CO;2-K
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Estimating correlation energy of diatomic molecules and atoms with neural networks.
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- Journal of Computational Chemistry, 1997, v. 18, n. 11, p. 1407, doi. 10.1002/(SICI)1096-987X(199708)18:11<1407::AID-JCC7>3.0.CO;2-P
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Alignment of molecules by the Monte Carlo optimization of molecular similarity indices.
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- Journal of Computational Chemistry, 1997, v. 18, n. 11, p. 1344, doi. 10.1002/(SICI)1096-987X(199708)18:11<1344::AID-JCC2>3.0.CO;2-L
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