Works matching IS 1432881X AND DT 2013 AND VI 132 AND IP 5
Results: 10
In silico studies toward the recognition of fluoride ion by novel bicyclic diborane receptors and tuning through remote substituent effects.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 5, p. 1, doi. 10.1007/s00214-013-1358-4
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Insight into reaction mechanism and product formation a C8-purine radical in RNA: a theoretical perspective.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 5, p. 1, doi. 10.1007/s00214-013-1355-7
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Misfolding of a polyalanine variant due to lack of electrostatic polarization effects.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 5, p. 1, doi. 10.1007/s00214-013-1354-8
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Density functional theory study on the electronic and optical properties of three crystalline phases of BiVO.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 5, p. 1, doi. 10.1007/s00214-013-1352-x
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Theory predicts triplet ground-state carbene containing the N-heterocyclic carbenic unit.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 5, p. 1, doi. 10.1007/s00214-013-1360-x
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Electronic, geometrical, and thermochemical studies on group-14 element-diruthenaborane cluster compounds: a theoretical investigation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 5, p. 1, doi. 10.1007/s00214-013-1356-6
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Sapporo-(DKH3)- nZP ( n = D, T, Q) sets for the sixth period s-, d-, and p-block atoms.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 5, p. 1, doi. 10.1007/s00214-013-1363-7
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Organometallic copper I, II or III species in an intramolecular dechlorination reaction.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 5, p. 1, doi. 10.1007/s00214-013-1353-9
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A density functional theory study for the role of end groups on the antioxidative potency of carotenoids.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 5, p. 1, doi. 10.1007/s00214-013-1357-5
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A qualitative study of the effect of a counterion and polar environment on the structure and spectroscopic signatures of a hydrated hydroxyl anion.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 5, p. 1, doi. 10.1007/s00214-013-1361-9
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