Analytical Hartree-Fock gradients for periodic systems.
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- International Journal of Quantum Chemistry, 2001, v. 82, n. 1, p. 1, doi. 10.1002/1097-461X(2001)82:1<1::AID-QUA1017>3.0.CO;2-W
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Works matching IS 00207608 AND DT 2001 AND VI 82 AND IP 1
Results: 5
1
2
Structures, vibrational spectra, and relative energies of HXSiS (X = H, F, and Cl) isomers.
- Published in:
- International Journal of Quantum Chemistry, 2001, v. 82, n. 1, p. 14, doi. 10.1002/1097-461X(2001)82:1<14::AID-QUA1022>3.0.CO;2-9
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3
Simulation of ab initio results for palladium and rhodium clusters by tight-binding calculations*.
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- International Journal of Quantum Chemistry, 2001, v. 82, n. 1, p. 26, doi. 10.1002/1097-461X(2001)82:1<26::AID-QUA1018>3.0.CO;2-O
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4
Tautomeric equilibria of 2- and 4-thiouracil in gas phase and in solvent: A density functional study.
- Published in:
- International Journal of Quantum Chemistry, 2001, v. 82, n. 1, p. 44, doi. 10.1002/1097-461X(2001)82:1<44::AID-QUA1020>3.0.CO;2-6
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5
Theoretical study of the N<sub>10</sub> clusters without double bonds.
- Published in:
- International Journal of Quantum Chemistry, 2001, v. 82, n. 1, p. 34, doi. 10.1002/1097-461X(2001)82:1<34::AID-QUA1013>3.0.CO;2-1
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- Publication type:
- Article