Works matching IS 1432881X AND DT 2005 AND VI 113 AND IP 4
Results: 6
Geometric and electronic similarities between transition structures for electrocyclizations and sigmatropic hydrogen shifts.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 113, n. 4, p. 205, doi. 10.1007/s00214-004-0625-9
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Interpolated potential energy surface for abstraction and exchange reactions of NH<sub> 3</sub> + H and deuterated analogues.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 113, n. 4, p. 225, doi. 10.1007/s00214-004-0626-8
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- Article
Basis set effects on relative energies and HOMO-LUMO energy gaps of fullerene C<sub>36</sub>.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 113, n. 4, p. 233, doi. 10.1007/s00214-005-0630-7
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New designs for inhibitors of the NF-?B: DNA binding.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 113, n. 4, p. 197, doi. 10.1007/s00214-005-0628-1
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- Article
Reduced-size polarized basis sets for calculations of molecular electric properties. III. Second-row atoms.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 113, n. 4, p. 238, doi. 10.1007/s00214-005-0632-5
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- Article
Valence basis sets for lanthanide 4f-in-core pseudopotentials adapted for crystal orbital ab initio calculations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 113, n. 4, p. 212, doi. 10.1007/s00214-005-0629-0
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- Article