First-principles calculations of magnetic circular dichroism spectra.

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2008 nî lūn-bûn

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2008年の論文

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2008年学术文章

@wuu

2008年学术文章

@zh

2008年学术文章

@zh-cn

2008年学术文章

@zh-hans

2008年学术文章

@zh-my

2008年学术文章

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2008年學術文章

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2008年學術文章

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name

First-principles calculations of magnetic circular dichroism spectra.

@en

First-principles calculations of magnetic circular dichroism spectra.

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type

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label

First-principles calculations of magnetic circular dichroism spectra.

@en

First-principles calculations of magnetic circular dichroism spectra.

@nl

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First-principles calculations of magnetic circular dichroism spectra.

@en

First-principles calculations of magnetic circular dichroism spectra.

@nl

P1476

First-principles calculations of magnetic circular dichroism spectra.

@en

P2093

Dmitry Ganyushin

http://www.w3.org/2001/XMLSchema#string

P2860

MCD C-Term Signs, Saturation Behavior, and Determination of Band Polarizations in Randomly Oriented Systems with Spin S >/= (1)/(2). Applications to S = (1)/(2) and S = (5)/(2).

Recent applications of MCD spectroscopy to metalloenzymes.

Spin-spin contributions to the zero-field splitting tensor in organic triplets, carbenes and biradicals-a density functional and ab initio study.

Magnetization curves of haemoproteins measured by low-temperature magnetic-circular-dichroism spectroscopy.

Calculation of the A term of magnetic circular dichroism based on time dependent-density functional theory I. Formulation and implementation.

Theoretical studies on magnetic circular dichroism by the finite perturbation method with relativistic corrections.

Calculation of the magnetic circular dichroism B term from the imaginary part of the Verdet constant using damped time-dependent density functional theory.

Analysis and prediction of absorption band shapes, fluorescence band shapes, resonance Raman intensities, and excitation profiles using the time-dependent theory of electronic spectroscopy.

Calculation of the zero-field splitting tensor on the basis of hybrid density functional and Hartree-Fock theory.

Molecular Electronic-Structure Theory

P304

114117

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P31

scholarly article

P356

10.1063/1.2894297

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P407

English

P433

http://www.w3.org/2001/XMLSchema#string

P478

128

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P50

Frank Neese

P577

2008-03-01T00:00:00Z

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P698

18361564

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