Works matching IS 1432881X AND DT 2004 AND VI 111 AND IP 1
Results: 8
Systematic convergence of energies with respect to basis set and treatment of electron correlation: focal-point conformational analysis of methanol.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 1, p. 18, doi. 10.1007/s00214-003-0455-1
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- Publication type:
- Article
Charles M Quinn: Computational Quantum Chemistry: A guide to interactive basis set theory.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 1, p. 54, doi. 10.1007/s00214-003-0482-y
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- Article
Subshell-pair interelectronic angles of atoms.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 1, p. 25, doi. 10.1007/s00214-003-0483-x
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- Article
Karplus-type relationships between scalar coupling constants: <sup>3</sup>J<sub>HH</sub> molecular versus <sup>4h</sup>J<sub>HH</sub> supramolecular coupling constants.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 1, p. 31, doi. 10.1007/s00214-003-0486-7
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- Article
Correlation factor approach to the correlation energy functional.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 1, p. 1, doi. 10.1007/s00214-003-0505-8
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- Article
The optimal size of the exchange hole and reduction to one-particle Hamiltonians.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 1, p. 49, doi. 10.1007/s00214-003-0553-0
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- Publication type:
- Article
Modeling of serine protease prototype reactions with the flexible effective fragment potential quantum mechanical/molecular mechanical method.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 1, p. 36, doi. 10.1007/s00214-003-0556-x
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- Publication type:
- Article
Accuracy of geometries: influence of basis set, exchange–correlation potential, inclusion of core electrons, and relativistic corrections.
- Published in:
- 2004
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- Publication type:
- Erratum