Theoretical Chemistry Accounts,volume 119,issue 5-6  (04-2014)

Period of time： 2014年5-6期

Publisher： Springer Publishing Company

Founded in： 1962

Total resources： 25

ISSN： 1432-881X

Subject： O6 Chemistry

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Theoretical Chemistry Accounts,volume 119,issue 5-6

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Electron localizability indicator for correlated wavefunctions. III: singlet and triplet pairs

By Kohout M. in (2008)

Theoretical Chemistry Accounts,volume 119,issue 5-6 , Vol. 119, Iss. 5-6, 2008-04 , pp. 413-420

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Harmonic averaging of smooth permittivity functions in finite-difference Poisson-Boltzmann Electrostatics

By Kottmann Stephen in (2008)

Theoretical Chemistry Accounts,volume 119,issue 5-6 , Vol. 119, Iss. 5-6, 2008-04 , pp. 421-427

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Current-voltage curves for molecular junctions: the issue of the basis set for the metal contacts

By Bauschlicher Charles in (2008)

Theoretical Chemistry Accounts,volume 119,issue 5-6 , Vol. 119, Iss. 5-6, 2008-04 , pp. 429-435

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Computation of large systems with an economic basis set: systems in excited states

By Li Q. in (2008)

Theoretical Chemistry Accounts,volume 119,issue 5-6 , Vol. 119, Iss. 5-6, 2008-04 , pp. 437-443

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Theoretical studies on the reactions of acetone with chlorine atom and methyl radical

By Zhang Hui in (2008)

Theoretical Chemistry Accounts,volume 119,issue 5-6 , Vol. 119, Iss. 5-6, 2008-04 , pp. 445-451

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A theoretical study of thermodynamics and kinetics of nitrosamines: a potential no carrier

By Lai Chin-Hung in (2008)

Theoretical Chemistry Accounts,volume 119,issue 5-6 , Vol. 119, Iss. 5-6, 2008-04 , pp. 453-462

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A quantitative prediction of the electronic spectra of thiocarbonyl chromophores: TD-DFT versus SAC-CI

By Preat Julien in (2008)

Theoretical Chemistry Accounts,volume 119,issue 5-6 , Vol. 119, Iss. 5-6, 2008-04 , pp. 463-468

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Intramolecular charge transfer in π -conjugated oligomers: a theoretical study on the effect of temperature and oxidation state

By Aschi Massimiliano in (2008)

Theoretical Chemistry Accounts,volume 119,issue 5-6 , Vol. 119, Iss. 5-6, 2008-04 , pp. 469-476

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Car-Parrinello molecular dynamics simulations and EPR property calculations on aqueous ubisemiquinone radical anion

By Asher James in (2008)

Theoretical Chemistry Accounts,volume 119,issue 5-6 , Vol. 119, Iss. 5-6, 2008-04 , pp. 477-487

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Theoretical design of blue emitting materials based on symmetric and asymmetric spirosilabifluorene derivatives

By Sun Miao in (2008)

Theoretical Chemistry Accounts,volume 119,issue 5-6 , Vol. 119, Iss. 5-6, 2008-04 , pp. 489-500

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