Applications of molecular dynamics simulations coupled with Harris functional approximation to argon.
- Published in:
- International Journal of Quantum Chemistry, 1994, v. 49, n. 4, p. 527, doi. 10.1002/qua.560490415
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- Publication type:
- Article
Works matching IS 00207608 AND DT 1994 AND VI 49 AND IP 4
Results: 17
1
2
Potential energy surfaces of carbon dioxide.
- Published in:
- International Journal of Quantum Chemistry, 1994, v. 49, n. 4, p. 409, doi. 10.1002/qua.560490408
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- Article
3
Quadrupole and octupole Cauchy moments of the atoms through argon.
- Published in:
- International Journal of Quantum Chemistry, 1994, v. 49, n. 4, p. 449, doi. 10.1002/qua.560490410
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- Publication type:
- Article
4
Spin virial theorem in the density functional theory.
- Published in:
- International Journal of Quantum Chemistry, 1994, v. 49, n. 4, p. 353, doi. 10.1002/qua.560490403
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- Publication type:
- Article
5
Electronic structure calculations of 1,3-dipolar cycloadditions using density functional and Hartree-Fock methods.
- Published in:
- International Journal of Quantum Chemistry, 1994, v. 49, n. 4, p. 511, doi. 10.1002/qua.560490414
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- Publication type:
- Article
6
Molecular electrostatic charge models: A topographical approach.
- Published in:
- International Journal of Quantum Chemistry, 1994, v. 49, n. 4, p. 397, doi. 10.1002/qua.560490407
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- Publication type:
- Article
7
Study on improving the accuracy of the total energy calculated by the DV-Xα method.
- Published in:
- International Journal of Quantum Chemistry, 1994, v. 49, n. 4, p. 343, doi. 10.1002/qua.560490402
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- Publication type:
- Article
8
A comparative basis-set study of NeH<sup>+</sup> using coupled-cluster techniques.
- Published in:
- International Journal of Quantum Chemistry, 1994, v. 49, n. 4, p. 495, doi. 10.1002/qua.560490413
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- Publication type:
- Article
9
Protonation of fused aromatic systems: Ab initio study of some model Wheland intermediates.
- Published in:
- International Journal of Quantum Chemistry, 1994, v. 49, n. 4, p. 383, doi. 10.1002/qua.560490406
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- Publication type:
- Article
10
A correlation-energy functional from a correlation-factor model.
- Published in:
- International Journal of Quantum Chemistry, 1994, v. 49, n. 4, p. 549, doi. 10.1002/qua.560490417
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- Publication type:
- Article
11
Electronic structure of the benzene-tetracyanoethylene complex: A synthesis of molecular orbital and density functional descriptions.
- Published in:
- International Journal of Quantum Chemistry, 1994, v. 49, n. 4, p. 463, doi. 10.1002/qua.560490411
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- Publication type:
- Article
12
A PM3 study of the critical distance factor in the activation/cyclization of selected Neocarzinostatin analogs.
- Published in:
- International Journal of Quantum Chemistry, 1994, v. 49, n. 4, p. 363, doi. 10.1002/qua.560490404
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- Publication type:
- Article
13
Theory of relaxed density matrices: Application to second-order response properties.
- Published in:
- International Journal of Quantum Chemistry, 1994, v. 49, n. 4, p. 371, doi. 10.1002/qua.560490405
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- Article
14
Density functionals for exchange and correlation energies: Exact conditions and comparison of approximations.
- Published in:
- International Journal of Quantum Chemistry, 1994, v. 49, n. 4, p. 539, doi. 10.1002/qua.560490416
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- Publication type:
- Article
15
Chemical effects and surface properties: The nature of an adsorbed complex.
- Published in:
- International Journal of Quantum Chemistry, 1994, v. 49, n. 4, p. 429, doi. 10.1002/qua.560490409
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- Article
16
Masthead.
- Published in:
- International Journal of Quantum Chemistry, 1994, v. 49, n. 4, p. fmi, doi. 10.1002/qua.560490401
- Publication type:
- Article
17
On the use of explicitly correlated functions in variational computations for small molecules.
- Published in:
- International Journal of Quantum Chemistry, 1994, v. 49, n. 4, p. 477, doi. 10.1002/qua.560490412
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- Publication type:
- Article