Choice of atomic orbitals to evaluate sensitive properties of molecules: An example of NMR chemical shifts.
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- International Journal of Quantum Chemistry, 2004, v. 100, n. 2, p. 214, doi. 10.1002/qua.20226
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Works matching IS 00207608 AND DT 2004 AND VI 100 AND IP 2
Results: 21
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Unified analytical treatment of two‐electron multicenter integrals of central and noncentral interaction potentials over Slater orbitals.
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- International Journal of Quantum Chemistry, 2004, v. 100, n. 2, p. 206, doi. 10.1002/qua.20225
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3
Highly accurate numerical results for three‐center nuclear attraction and two‐electron Coulomb and exchange integrals over Slater‐type functions.
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- International Journal of Quantum Chemistry, 2004, v. 100, n. 2, p. 172, doi. 10.1002/qua.20209
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4
Overlap integrals with respect to quantum numbers over Slater‐type orbitals via the Fourier‐transform method.
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- International Journal of Quantum Chemistry, 2004, v. 100, n. 2, p. 236, doi. 10.1002/qua.20203
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- Article
5
Electric field integrals for Slater‐type orbitals.
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- International Journal of Quantum Chemistry, 2004, v. 100, n. 2, p. 131, doi. 10.1002/qua.20177
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6
Fast and stable algorithm for analytical evaluation of two‐center overlap integrals over Slater‐type orbitals with integer and noninteger principal quantum numbers.
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- International Journal of Quantum Chemistry, 2004, v. 100, n. 2, p. 69, doi. 10.1002/qua.20160
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7
Symbolic calculation in chemistry: Selected examplesFull titles of the journal articles that this paper cites are included in the Supplementary Material that is available from michaelb@princeton.edu on request or by clicking on http://www.interscience.wiley.com/jpages/0020‐7608/suppmat.
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- International Journal of Quantum Chemistry, 2004, v. 100, n. 2, p. 80, doi. 10.1002/qua.20097
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8
Electronic band structure evolution as a carbon sheet rolls up to a SWCNT and a SWCNT closes to a torus, by using extended SSH model.
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- International Journal of Quantum Chemistry, 2004, v. 100, n. 2, p. 231, doi. 10.1002/qua.20124
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9
On the computation of (2‐2) three‐center Slater‐type orbital integrals of 1/r12 using Fourier‐transform‐based analytical formulas.
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- International Journal of Quantum Chemistry, 2004, v. 100, n. 2, p. 146, doi. 10.1002/qua.20123
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10
Derivation of a general formula for the Shibuya–Wulfman matrix.
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- International Journal of Quantum Chemistry, 2004, v. 100, n. 2, p. 208, doi. 10.1002/qua.20122
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- Article
11
In memory of Herbert W. Jones (1927–2002).
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- International Journal of Quantum Chemistry, 2004, v. 100, n. 2, p. 67, doi. 10.1002/qua.20106
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- Article
12
Wigner intracule for the Kellner helium‐like ions.
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- International Journal of Quantum Chemistry, 2004, v. 100, n. 2, p. 166, doi. 10.1002/qua.20125
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13
Nonlocal potentials for short‐range electronic correlation in atoms, molecules, and solids.
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- International Journal of Quantum Chemistry, 2004, v. 100, n. 2, p. 114, doi. 10.1002/qua.20090
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14
Closed formulae for (1s|1s), Slater two‐center integrals, using the three‐center nuclear attraction integral program in spherical coordinates.
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- International Journal of Quantum Chemistry, 2004, v. 100, n. 2, p. 199, doi. 10.1002/qua.20089
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- Article
15
Accuracy of the electrostatic theorem for high‐quality Slater and Gaussian basis sets.
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- International Journal of Quantum Chemistry, 2004, v. 100, n. 2, p. 221, doi. 10.1002/qua.20088
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16
Electron‐impact single ionization cross sections of helium isoelectronic systems.
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- International Journal of Quantum Chemistry, 2004, v. 100, n. 2, p. 184, doi. 10.1002/qua.20087
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17
Many‐center Coulomb Sturmians and Shibuya–Wulfman integralsThis article is dedicated to the memory of Prof. Herbert W. Jones, one of the most important pioneers of the use of exponential‐type orbitals in quantum chemistry.
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- International Journal of Quantum Chemistry, 2004, v. 100, n. 2, p. 121, doi. 10.1002/qua.10820
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18
Overlap integrals for Dirac–Slater orbitals.
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- International Journal of Quantum Chemistry, 2004, v. 100, n. 2, p. 109, doi. 10.1002/qua.10819
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19
Density matrix force‐balance equation applied to He, Be, and Ne atoms and to almost‐spherical methane‐like molecules.
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- International Journal of Quantum Chemistry, 2004, v. 100, n. 2, p. 155, doi. 10.1002/qua.10815
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20
Efficient evaluation of the molecular auxiliary function Bn by downward recursion.
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- International Journal of Quantum Chemistry, 2004, v. 100, n. 2, p. 142, doi. 10.1002/qua.10812
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21
Are exponential‐type basis sets preferable to Gaussians?This article is dedicated to the memory of Herbert W. Jones, a tireless researcher in the field of exponential‐type basis sets.
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- International Journal of Quantum Chemistry, 2004, v. 100, n. 2, p. 105, doi. 10.1002/qua.10807
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