Works matching IS 1432881X AND DT 2008 AND VI 119 AND IP 5/6
Results: 14
A theoretical study of thermodynamics and kinetics of nitrosamines: a potential no carrier.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 119, n. 5/6, p. 453, doi. 10.1007/s00214-007-0403-6
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- Article
Current–voltage curves for molecular junctions: the issue of the basis set for the metal contacts.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 119, n. 5/6, p. 429, doi. 10.1007/s00214-007-0398-z
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- Article
Can extrapolation to the basis set limit be an alternative to the counterpoise correction? A study on the helium dimer.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 119, n. 5/6, p. 511, doi. 10.1007/s00214-008-0419-6
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- Article
Theoretical design of blue emitting materials based on symmetric and asymmetric spirosilabifluorene derivatives.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 119, n. 5/6, p. 489, doi. 10.1007/s00214-008-0410-2
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- Article
Electron localizability indicator for correlated wavefunctions. III: singlet and triplet pairs.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 119, n. 5/6, p. 413, doi. 10.1007/s00214-007-0396-1
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- Article
Computation of large systems with an economic basis set: systems in excited states.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 119, n. 5/6, p. 437, doi. 10.1007/s00214-007-0400-9
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- Article
Theoretical studies on the reactions of acetone with chlorine atom and methyl radical.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 119, n. 5/6, p. 445, doi. 10.1007/s00214-007-0402-7
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- Article
A quantitative prediction of the electronic spectra of thiocarbonyl chromophores: TD-DFT versus SAC-CI.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 119, n. 5/6, p. 463, doi. 10.1007/s00214-007-0405-4
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- Article
Intramolecular charge transfer in π-conjugated oligomers: a theoretical study on the effect of temperature and oxidation state.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 119, n. 5/6, p. 469, doi. 10.1007/s00214-007-0407-2
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- Article
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06 functionals and 12 other functionals.
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- 2008
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- Publication type:
- Correction Notice
Car-Parrinello molecular dynamics simulations and EPR property calculations on aqueous ubisemiquinone radical anion.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 119, n. 5/6, p. 477, doi. 10.1007/s00214-007-0408-1
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- Article
Dyall K G, Fægri K, Jr.: Introduction to Relativistic Quantum Chemistry.
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- 2008
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- Book Review
Harmonic averaging of smooth permittivity functions in finite-difference Poisson–Boltzmann Electrostatics.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 119, n. 5/6, p. 421, doi. 10.1007/s00214-007-0397-0
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- Publication type:
- Article
Theoretical study on the structures, isomerization and stability of SiC<sub>3</sub>H isomers.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 119, n. 5/6, p. 501, doi. 10.1007/s00214-008-0415-x
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- Article