Works matching IS 01928651 AND DT 1997 AND VI 18 AND IP 5
Results: 11
Regioselectivity in cycloaddition reaction between phosphaacetylene and diazomethane: An ab initio study.
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- Journal of Computational Chemistry, 1997, v. 18, n. 5, p. 609, doi. 10.1002/(SICI)1096-987X(19970415)18:5<609::AID-JCC2>3.0.CO;2-R
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Transfer of molecular property tensors in cartesian coordinates: A new algorithm for simulation of vibrational spectra.
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- Journal of Computational Chemistry, 1997, v. 18, n. 5, p. 646, doi. 10.1002/(SICI)1096-987X(19970415)18:5<646::AID-JCC6>3.0.CO;2-N
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Relativistic all-electron Dirac-Fock-Breit calculations on xenon fluorides (XeF<sub> n</sub>, n = 1, 2, 4, 6).
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- Journal of Computational Chemistry, 1997, v. 18, n. 5, p. 601, doi. 10.1002/(SICI)1096-987X(19970415)18:5<601::AID-JCC1>3.0.CO;2-R
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Superposition of molecules: Electron density fitting by application of fourier transforms.
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- Journal of Computational Chemistry, 1997, v. 18, n. 5, p. 638, doi. 10.1002/(SICI)1096-987X(19970415)18:5<638::AID-JCC5>3.0.CO;2-O
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Extension of SCF and DFT versions of chemical Hamiltonian approach to N interacting subsystems and an algorithm for their efficient implementation.
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- Journal of Computational Chemistry, 1997, v. 18, n. 5, p. 694, doi. 10.1002/(SICI)1096-987X(19970415)18:5<694::AID-JCC9>3.0.CO;2-I
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Conformational analysis of synthetic neolignans active against leishmaniasis, using the molecular mechanics method (MM2).
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- Journal of Computational Chemistry, 1997, v. 18, n. 5, p. 712, doi. 10.1002/(SICI)1096-987X(19970415)18:5<712::AID-JCC11>3.0.CO;2-E
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Proton affinities of polybenzenoid aromatic hydrocarbons and those with five-membered rings.
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- Journal of Computational Chemistry, 1997, v. 18, n. 5, p. 629, doi. 10.1002/(SICI)1096-987X(19970415)18:5<629::AID-JCC4>3.0.CO;2-P
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Effect of charge distribution on electrostatic chromophore-protein interactions in Bacteriorhodopsin.
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- Journal of Computational Chemistry, 1997, v. 18, n. 5, p. 677, doi. 10.1002/(SICI)1096-987X(19970415)18:5<677::AID-JCC8>3.0.CO;2-K
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Quantum monte carlo vibrational dynamics in a property-based interaction potential scheme for weakly bound clusters.
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- Journal of Computational Chemistry, 1997, v. 18, n. 5, p. 702, doi. 10.1002/(SICI)1096-987X(19970415)18:5<702::AID-JCC10>3.0.CO;2-E
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Importance of Madelung potential in quantum chemical modeling of ionic surfaces.
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- Journal of Computational Chemistry, 1997, v. 18, n. 5, p. 617, doi. 10.1002/(SICI)1096-987X(19970415)18:5<617::AID-JCC3>3.0.CO;2-Q
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Ewald summation versus direct summation of shifted-force potentials for the calculation of electrostatic interactions in solids: A quantitative study.
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- Journal of Computational Chemistry, 1997, v. 18, n. 5, p. 660, doi. 10.1002/(SICI)1096-987X(19970415)18:5<660::AID-JCC7>3.0.CO;2-L
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