Thoughts about density functional theory in 1998.
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- Journal of Computational Chemistry, 1999, v. 20, n. 1, p. 1, doi. 10.1002/(SICI)1096-987X(19990115)20:1<1::AID-JCC2>3.0.CO;2-8
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Works matching IS 01928651 AND DT 1999 AND VI 20 AND IP 1
Results: 14
1
2
From explicit to implicit density functionals.
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- Journal of Computational Chemistry, 1999, v. 20, n. 1, p. 31, doi. 10.1002/(SICI)1096-987X(19990115)20:1<31::AID-JCC6>3.0.CO;2-P
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3
Understanding reactivity with Kohn-Sham molecular orbital theory: E2-S<sub>N</sub>2 mechanistic spectrum and other concepts.
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- Journal of Computational Chemistry, 1999, v. 20, n. 1, p. 114, doi. 10.1002/(SICI)1096-987X(19990115)20:1<114::AID-JCC12>3.0.CO;2-L
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4
Foreword.
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- Journal of Computational Chemistry, 1999, v. 20, n. 1, p. v, doi. 10.1002/(SICI)1096-987X(19990115)20:1<V::AID-JCC1>3.0.CO;2-W
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5
Relativistic density functional approach to open shells.
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- Journal of Computational Chemistry, 1999, v. 20, n. 1, p. 23, doi. 10.1002/(SICI)1096-987X(19990115)20:1<23::AID-JCC5>3.0.CO;2-N
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6
Density functional calculations on actinide compounds: Survey of recent progress and application to [UO<sub>2</sub>X<sub>4</sub>]<sup>2−</sup> (X=F, Cl, OH) and AnF<sub>6</sub> (An=U, Np, Pu).
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- Journal of Computational Chemistry, 1999, v. 20, n. 1, p. 70, doi. 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC9>3.0.CO;2-F
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7
Excitation energies of benzene from Kohn-Sham theory.
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- Journal of Computational Chemistry, 1999, v. 20, n. 1, p. 106, doi. 10.1002/(SICI)1096-987X(19990115)20:1<106::AID-JCC11>3.0.CO;2-P
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8
Toward the description of van der Waals interactions within density functional theory.
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- Journal of Computational Chemistry, 1999, v. 20, n. 1, p. 12, doi. 10.1002/(SICI)1096-987X(19990115)20:1<12::AID-JCC4>3.0.CO;2-U
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9
Exploring the limits of gradient corrections in density functional theory.
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- Journal of Computational Chemistry, 1999, v. 20, n. 1, p. 63, doi. 10.1002/(SICI)1096-987X(19990115)20:1<63::AID-JCC8>3.0.CO;2-A
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10
The DFT route to NMR chemical shifts.
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- Journal of Computational Chemistry, 1999, v. 20, n. 1, p. 91, doi. 10.1002/(SICI)1096-987X(19990115)20:1<91::AID-JCC10>3.0.CO;2-C
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11
Local-scaling transformation version of density functional theory: Application to atoms and diatomic molecules.
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- Journal of Computational Chemistry, 1999, v. 20, n. 1, p. 155, doi. 10.1002/(SICI)1096-987X(19990115)20:1<155::AID-JCC14>3.0.CO;2-2
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12
Consequences for exchange energy density functional of exponentially decaying nature of atomic electron densities.
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- Journal of Computational Chemistry, 1999, v. 20, n. 1, p. 2, doi. 10.1002/(SICI)1096-987X(19990115)20:1<2::AID-JCC3>3.0.CO;2-2
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13
Relativistic all-electron density functional calculations.
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- Journal of Computational Chemistry, 1999, v. 20, n. 1, p. 51, doi. 10.1002/(SICI)1096-987X(19990115)20:1<51::AID-JCC7>3.0.CO;2-K
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14
Chemical reactivity indexes in density functional theory.
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- Journal of Computational Chemistry, 1999, v. 20, n. 1, p. 129, doi. 10.1002/(SICI)1096-987X(19990115)20:1<129::AID-JCC13>3.0.CO;2-A
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