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Spin trapping of hydroperoxyl radical by a cyclic nitrone conjugated to β-cyclodextrin: a computational study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 8, p. 1, doi. 10.1007/s00214-012-1248-1
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- Article
Designing electrostatic interactions in biological systems via charge optimization or combinatorial approaches: insights and challenges with a continuum electrostatic framework.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 8, p. 1, doi. 10.1007/s00214-012-1252-5
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- Article
Can ORMAS be used for nonadiabatic coupling calculations? SiCH and butadiene contours.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 8, p. 1, doi. 10.1007/s00214-012-1251-6
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- Article
From atoms to biomolecules: a fruitful perspective.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 8, p. 1, doi. 10.1007/s00214-012-1254-3
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- Article
High-pressure studies on azido-tetrazole chain-ring conversion in crystalline 2-azido-4,6-dichloro-1,3,5-triazine.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 8, p. 1, doi. 10.1007/s00214-012-1256-1
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- Article
Stabilization of merocyanine by protonation, charge, and external electric fields and effects on the isomerization of spiropyran: a computational study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 8, p. 1, doi. 10.1007/s00214-012-1255-2
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- Article
Ewald-type formulas for Gaussian-basis studies of one-dimensionally periodic systems.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 8, p. 1, doi. 10.1007/s00214-012-1257-0
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- Article
Smoothed Gaussian molecular fields: an evaluation of molecular alignment problems.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 8, p. 1, doi. 10.1007/s00214-012-1259-y
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- Article
Theoretical study of chemosensor for fluoride anion and optical properties of the derivatives of diketopyrrolopyrrole.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 8, p. 1, doi. 10.1007/s00214-012-1260-5
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- Article
Erratum to: Telluroformaldehyde and its derivatives: structures, ionization potentials, electron affinities and singlet-triplet gaps of the XCTe and XYCTe (X,Y = H, F, Cl, Br, I and CN) species.
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- 2012
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- Correction Notice
Ab initio quantum chemical and ReaxFF-based study of the intramolecular iminium-enamine conversion in a proline-catalyzed reaction.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 8, p. 1, doi. 10.1007/s00214-012-1261-4
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- Article
A classical versus quantum mechanics study of the $$\hbox{OH}\,+\,\hbox{CO} \rightarrow\,\hbox{H}\,+\,\hbox{CO}_2$$ ( J = 0) reaction.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 8, p. 1, doi. 10.1007/s00214-012-1262-3
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- Article