Works matching IS 01928651 AND DT 2000 AND VI 21 AND IP 16
Results: 15
MSINDO study of large silsesquioxanes.
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- Journal of Computational Chemistry, 2000, v. 21, n. 16, p. 1549, doi. 10.1002/1096-987X(200012)21:16<1549::AID-JCC11>3.0.CO;2-J
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Constraining the electron densities in DFT method as an effective way for ab initio studies of metal-catalyzed reactions.
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- Journal of Computational Chemistry, 2000, v. 21, n. 16, p. 1554, doi. 10.1002/1096-987X(200012)21:16<1554::AID-JCC12>3.0.CO;2-I
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On the application of the IMOMO (integrated molecular orbital + molecular orbital) method.
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- Journal of Computational Chemistry, 2000, v. 21, n. 16, p. 1419, doi. 10.1002/1096-987X(200012)21:16<1419::AID-JCC1>3.0.CO;2-C
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Combining quantum mechanics and interatomic potential functions in ab initio studies of extended systems.
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- Journal of Computational Chemistry, 2000, v. 21, n. 16, p. 1470, doi. 10.1002/1096-987X(200012)21:16<1470::AID-JCC5>3.0.CO;2-L
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Electron correlation in large molecular systems using the atomic orbital formalism. The case of intermolecular interactions in crystalline urea as an example.
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- Journal of Computational Chemistry, 2000, v. 21, n. 16, p. 1524, doi. 10.1002/1096-987X(200012)21:16<1524::AID-JCC9>3.0.CO;2-#
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Linear scaling molecular orbital calculations of biological systems using the semiempirical divide and conquer method.
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- Journal of Computational Chemistry, 2000, v. 21, n. 16, p. 1494, doi. 10.1002/1096-987X(200012)21:16<1494::AID-JCC6>3.0.CO;2-4
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Foreword.
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- Journal of Computational Chemistry, 2000, v. 21, n. 16, p. v, doi. 10.1002/1096-987X(200012)21:16<::AID-JCC15>3.0.CO;2-#
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Ab initio QM/MM simulations with a molecular orbital-valence bond (MOVB) method: application to an S<sub>N</sub>2 reaction in water.
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- Journal of Computational Chemistry, 2000, v. 21, n. 16, p. 1458, doi. 10.1002/1096-987X(200012)21:16<1458::AID-JCC4>3.0.CO;2-2
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Aspects of hybrid QM/MM calculations: The treatment of the QM/MM interface region and geometry optimization with an application to chorismate mutase.
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- Journal of Computational Chemistry, 2000, v. 21, n. 16, p. 1433, doi. 10.1002/1096-987X(200012)21:16<1433::AID-JCC2>3.0.CO;2-P
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Towards excitation energies and (hyper)polarizability calculations of large molecules. Application of parallelization and linear scaling techniques to time-dependent density functional response theory.
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- Journal of Computational Chemistry, 2000, v. 21, n. 16, p. 1511, doi. 10.1002/1096-987X(200012)21:16<1511::AID-JCC8>3.0.CO;2-C
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Efficient treatment of the effect of vibrations on electrical, magnetic, and spectroscopic properties.
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- Journal of Computational Chemistry, 2000, v. 21, n. 16, p. 1572, doi. 10.1002/1096-987X(200012)21:16<1572::AID-JCC14>3.0.CO;2-8
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A mixed quantum mechanics/molecular mechanics (QM/MM) method for large-scale modeling of chemistry in protein environments.
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- Journal of Computational Chemistry, 2000, v. 21, n. 16, p. 1442, doi. 10.1002/1096-987X(200012)21:16<1442::AID-JCC3>3.0.CO;2-O
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Rapid evaluation of two-center two-electron integrals.
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- Journal of Computational Chemistry, 2000, v. 21, n. 16, p. 1505, doi. 10.1002/1096-987X(200012)21:16<1505::AID-JCC7>3.0.CO;2-4
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Electronic structure properties of solvated biomolecules: A quantum approach for macromolecular characterization.
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- Journal of Computational Chemistry, 2000, v. 21, n. 16, p. 1562, doi. 10.1002/1096-987X(200012)21:16<1562::AID-JCC13>3.0.CO;2-E
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Q-Chem 2.0: a high-performance ab initio electronic structure program package.
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- Journal of Computational Chemistry, 2000, v. 21, n. 16, p. 1532, doi. 10.1002/1096-987X(200012)21:16<1532::AID-JCC10>3.0.CO;2-W
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