Works matching IS 1432881X AND DT 2012 AND VI 131 AND IP 10
Results: 10
Density functional theory for the description of charge-transfer processes at TTF/TCNQ interfaces.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 10, p. 1, doi. 10.1007/s00214-012-1273-0
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The influence of carbon dioxide cosolvent on solubility in poly(ethylene glycol).
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 10, p. 1, doi. 10.1007/s00214-012-1276-x
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Binding free energy, energy and entropy calculations using simple model systems.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 10, p. 1, doi. 10.1007/s00214-012-1272-1
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Geometry optimization for large systems by the elongation method.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 10, p. 1, doi. 10.1007/s00214-012-1277-9
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A QM/MM study on the catalytic mechanism of pyruvate decarboxylase.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 10, p. 1, doi. 10.1007/s00214-012-1280-1
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CompASM: an Amber-VMD alanine scanning mutagenesis plug-in.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 10, p. 1, doi. 10.1007/s00214-012-1271-2
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Extensive theoretical investigation: influence of the electrostatic environment on the I···I anion-anion interaction.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 10, p. 1, doi. 10.1007/s00214-012-1281-0
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First-principle-based MD description of azobenzene molecular rods.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 10, p. 1, doi. 10.1007/s00214-012-1274-z
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O + CH potential energy surface: lowest-lying singlet at the multireference level.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 10, p. 1, doi. 10.1007/s00214-012-1279-7
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Accuracy of basis-set extrapolation schemes for DFT-RPA correlation energies in molecular calculations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 10, p. 1, doi. 10.1007/s00214-012-1278-8
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