Works matching IS 1432881X AND DT 2004 AND VI 112 AND IP 1
Results: 7
A systematic theoretical investigation of the lowest valence- and Rydberg-excited singlet states of trans-butadiene. The character of the 1<sup>1</sup>B<sub>u</sub> (V) state revisited.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 112, n. 1, p. 16, doi. 10.1007/s00214-003-0557-9
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- Article
The accuracy of hyperfine integrals in relativistic NMR computations based on the zeroth-order regular approximation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 112, n. 1, p. 52, doi. 10.1007/s00214-003-0561-0
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The well-tempered model core potentials for the main-group elements Li–Rn.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 112, n. 1, p. 33, doi. 10.1007/s00214-003-0563-y
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Structural optimization of atomic clusters by tabu search in descriptor space.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 112, n. 1, p. 7, doi. 10.1007/s00214-003-0552-1
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An approach to reaction path branching using valley–ridge inflection points of potential-energy surfaces.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 112, n. 1, p. 40, doi. 10.1007/s00214-003-0558-8
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Accurate energies calculated by empirical corrections to the local spin density approximation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 112, n. 1, p. 1, doi. 10.1007/s00214-003-0555-y
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Theoretical studies on the molecular electron densities and electrostatic potentials in azacubanes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 112, n. 1, p. 27, doi. 10.1007/s00214-004-0551-2
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- Article