Works matching IS 1432881X AND DT 2012 AND VI 131 AND IP 9
Results: 9
Metal-to-metal charge-transfer transitions: reliable excitation energies from ab initio calculations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 9, p. 1, doi. 10.1007/s00214-012-1264-1
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A comparative DFT study of the Schiff base formation from acetaldehyde and butylamine, glycine and phosphatidylethanolamine.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 9, p. 1, doi. 10.1007/s00214-012-1263-2
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On the free radical scavenging mechanism of protocatechuic acid, regeneration of the catechol group in aqueous solution.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 9, p. 1, doi. 10.1007/s00214-012-1265-0
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Theoretical studies of COOH group effect on the performance of rhenium (I) tricarbonyl complexes with bispyridine sulfur-rich core ligand as dyes in DSSC.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 9, p. 1, doi. 10.1007/s00214-012-1266-z
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Accurate time-dependent density functional theory calculations of the near edge X-ray absorption fine structure of large systems.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 9, p. 1, doi. 10.1007/s00214-012-1267-y
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Theoretical analysis of charge-transfer electronic spectra of methylated benzenes-TCNE complexes including solvent effects: approaching experiment.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 9, p. 1, doi. 10.1007/s00214-012-1268-x
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Molecular design of distorted push-pull porphyrins for dye-sensitized solar cells.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 9, p. 1, doi. 10.1007/s00214-012-1269-9
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On the stability of single-walled carbon nanotubes and their binding strengths.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 9, p. 1, doi. 10.1007/s00214-012-1270-3
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Why calcium inhibits magnesium-dependent enzyme phosphoserine phosphatase? A theoretical study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 9, p. 1, doi. 10.1007/s00214-012-1275-y
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- Article