Works matching IS 01928651 AND DT 1993 AND VI 14 AND IP 12
Results: 20
Determination of net atomic charges using a modified partial equalization of orbital electronegativity method. III. Application to halogenated and aromatic molecules.
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- Journal of Computational Chemistry, 1993, v. 14, n. 12, p. 1482, doi. 10.1002/jcc.540141210
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Simulation of the electronic and vibrational structure of hydrogenated amorphous silicon using cluster models.
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- Journal of Computational Chemistry, 1993, v. 14, n. 12, p. 1423, doi. 10.1002/jcc.540141203
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'Full numerical' diatomic matrix elements: Simplified shooting method.
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- Journal of Computational Chemistry, 1993, v. 14, n. 12, p. 1519, doi. 10.1002/jcc.540141214
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Algorithm to test the structural plausibility of a proposed elementary reaction.
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- Journal of Computational Chemistry, 1993, v. 14, n. 12, p. 1454, doi. 10.1002/jcc.540141207
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Distributed data parallel coupled-cluster algorithm: Application to the 2-hydroxypyridine/2-pyridone tautomerism.
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- Journal of Computational Chemistry, 1993, v. 14, n. 12, p. 1429, doi. 10.1002/jcc.540141204
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Use of molecular dynamics simulations with ab initio SCF calculations for the determination of the deuterium quadrupole coupling constant in liquid water and bond lengths in ice.
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- Journal of Computational Chemistry, 1993, v. 14, n. 12, p. 1553, doi. 10.1002/jcc.540141218
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Grid positioning independence and the reduction of self-energy in the solution of the Poisson-Boltzmann equation.
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- Journal of Computational Chemistry, 1993, v. 14, n. 12, p. 1417, doi. 10.1002/jcc.540141202
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Comparison of atomic charges derived via different procedures.
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- Journal of Computational Chemistry, 1993, v. 14, n. 12, p. 1504, doi. 10.1002/jcc.540141213
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Conformational analysis of HIV protease inhibitors. I. Rotation of the amide group adjacent to the P′<sub>1</sub> decahydroisoquinoline ring system in ro 31-8959 and related systems.
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- Journal of Computational Chemistry, 1993, v. 14, n. 12, p. 1446, doi. 10.1002/jcc.540141206
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Theoretical calculations of β-lactam antibiotics. V. AM1 calculations of hydrolysis of cephalothin in gaseous phase and influence of the solvent.
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- Journal of Computational Chemistry, 1993, v. 14, n. 12, p. 1545, doi. 10.1002/jcc.540141217
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Theoretical investigation into the potential of halogenated methanes to undergo reductive metabolism.
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- Journal of Computational Chemistry, 1993, v. 14, n. 12, p. 1575, doi. 10.1002/jcc.540141220
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Masthead.
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- Journal of Computational Chemistry, 1993, v. 14, n. 12, p. fmi, doi. 10.1002/jcc.540141201
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Electric dipole polarity of diatomic molecules.
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- Journal of Computational Chemistry, 1993, v. 14, n. 12, p. 1440, doi. 10.1002/jcc.540141205
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Basis-Modified hydrogen atoms as embedding atoms in ab initio chemisorption cluster model calculations on Si surfaces.
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- Journal of Computational Chemistry, 1993, v. 14, n. 12, p. 1534, doi. 10.1002/jcc.540141216
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Bulk properties from finite cluster calculations. VIII. Benchmark calculations of the efficiency of extrapolation methods for the HF and MP2 energies of polyacenes.
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- Journal of Computational Chemistry, 1993, v. 14, n. 12, p. 1468, doi. 10.1002/jcc.540141209
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Experiences and practical hints on using the DDRP method, illustrated by the example of the H<sub>2</sub> + H reaction.
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- Journal of Computational Chemistry, 1993, v. 14, n. 12, p. 1491, doi. 10.1002/jcc.540141211
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Comparison of 6-31G*-based MST/SCRF and FEP evaluations of the free energies of hydration for small neutral molecules.
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- Journal of Computational Chemistry, 1993, v. 14, n. 12, p. 1498, doi. 10.1002/jcc.540141212
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Ab initio molecular orbital studies for compounds of magnesium.
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- Journal of Computational Chemistry, 1993, v. 14, n. 12, p. 1523, doi. 10.1002/jcc.540141215
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Estimation of p K<sub>a</sub> for organic oxyacids using calculated atomic charges.
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- Journal of Computational Chemistry, 1993, v. 14, n. 12, p. 1460, doi. 10.1002/jcc.540141208
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Evaluation of AM1-calculated radical cation ion-neutral complexes.
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- Journal of Computational Chemistry, 1993, v. 14, n. 12, p. 1561, doi. 10.1002/jcc.540141219
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