Works matching IS 01928651 AND DT 1996 AND VI 17 AND IP 11
Results: 12
Different electrostatic descriptors in comparative molecular field analysis: A comparison of molecular electrostatic and coulomb potentials.
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- Journal of Computational Chemistry, 1996, v. 17, n. 11, p. 1296, doi. 10.1002/(SICI)1096-987X(199608)17:11<1296::AID-JCC2>3.0.CO;2-H
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Density functional study of isomerization of fluoro- and chloroformaldehyde radical cations.
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- Journal of Computational Chemistry, 1996, v. 17, n. 11, p. 1309, doi. 10.1002/(SICI)1096-987X(199608)17:11<1309::AID-JCC3>3.0.CO;2-Q
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Analytical second derivatives of the energy in MNDO methods.
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- Journal of Computational Chemistry, 1996, v. 17, n. 11, p. 1318, doi. 10.1002/(SICI)1096-987X(199608)17:11<1318::AID-JCC4>3.0.CO;2-P
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Solution structure of papain as studied by molecular mechanics and molecular dynamics techniques.
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- Journal of Computational Chemistry, 1996, v. 17, n. 11, p. 1328, doi. 10.1002/(SICI)1096-987X(199608)17:11<1328::AID-JCC5>3.0.CO;2-O
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Dipole moment derivatives and integrated intensities for the vibrational transitions of N<sub>2</sub> ... HF.
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- Journal of Computational Chemistry, 1996, v. 17, n. 11, p. 1339, doi. 10.1002/(SICI)1096-987X(199608)17:11<1339::AID-JCC6>3.0.CO;2-N
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Finite-difference solution of the Poisson-Boltzmann equation: Complete elimination of self-energy.
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- Journal of Computational Chemistry, 1996, v. 17, n. 11, p. 1344, doi. 10.1002/(SICI)1096-987X(199608)17:11<1344::AID-JCC7>3.0.CO;2-M
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Efficient algorithm for quantitative assessment of similarities among atoms in molecules.
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- Journal of Computational Chemistry, 1996, v. 17, n. 11, p. 1352, doi. 10.1002/(SICI)1096-987X(199608)17:11<1352::AID-JCC8>3.0.CO;2-L
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Basis sets for transition metals: Optimized outer p functions.
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- Journal of Computational Chemistry, 1996, v. 17, n. 11, p. 1359, doi. 10.1002/(SICI)1096-987X(199608)17:11<1359::AID-JCC9>3.0.CO;2-L
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Masthead.
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- Journal of Computational Chemistry, 1996, v. 17, n. 11, p. fmi, doi. 10.1002/jcc.540171101
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π-Bonding contribution to restricted internal rotations in saccharides.
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- Journal of Computational Chemistry, 1996, v. 17, n. 11, p. 1371, doi. 10.1002/(SICI)1096-987X(199608)17:11<1371::AID-JCC10>3.0.CO;2-Q
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Viability of molecular modeling with pentium-based PCs.
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- Journal of Computational Chemistry, 1996, v. 17, n. 11, p. 1385, doi. 10.1002/(SICI)1096-987X(199608)17:11<1385::AID-JCC11>3.0.CO;2-M
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Simultaneous integration of mixed quantum-classical systems by density matrix evolution equations using interaction representation and adaptive time step integrator.
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- Journal of Computational Chemistry, 1996, v. 17, n. 11, p. 1287, doi. 10.1002/(SICI)1096-987X(199608)17:11<1287::AID-JCC1>3.0.CO;2-I
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