Efficient calculation of ROA tensors with analytical gradients and fragmentation.

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Calculation of Raman optical activity spectra for vibrational analysis.Analytic calculations of anharmonic infrared and Raman vibrational spectra.Vibrational optical activity of chiral carbon nanoclusters treated by a generalized π-electron method.

P2860

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P2860

Efficient calculation of ROA tensors with analytical gradients and fragmentation.

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http://www.wikidata.org/entity/Q51320700

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2012 nî lūn-bûn

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2012年の論文

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2012年学术文章

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2012年学术文章

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2012年学术文章

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2012年学术文章

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Efficient calculation of ROA tensors with analytical gradients and fragmentation.

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Efficient calculation of ROA tensors with analytical gradients and fragmentation.

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Item

label

Efficient calculation of ROA tensors with analytical gradients and fragmentation.

@en

Efficient calculation of ROA tensors with analytical gradients and fragmentation.

@nl

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Efficient calculation of ROA tensors with analytical gradients and fragmentation.

@en

Efficient calculation of ROA tensors with analytical gradients and fragmentation.

@nl

P1476

Efficient calculation of ROA tensors with analytical gradients and fragmentation.

@en

P2093

Andreas J Thorvaldsen

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

Gérard Zuber

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

Maxim Fedorovsky

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

Werner Hug

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

P2860

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

Structure and vibrational motion of insulin from Raman optical activity spectra.

Recent advances in wave function-based methods of molecular-property calculations.

Formation and structure of the potassium complex of valinomycin in solution studied by Raman optical activity spectroscopy.

Side chain and flexibility contributions to the Raman optical activity spectra of a model cyclic hexapeptide.

Intensity-carrying modes in Raman and Raman optical activity spectroscopy.

Analysis of secondary structure effects on the IR and Raman spectra of polypeptides in terms of localized vibrations.

Towards Raman optical activity calculations of large molecules.

Relevance of the electric-dipole--electric-quadrupole contribution to Raman optical activity spectra.

An analytical derivative procedure for the calculation of vibrational Raman optical activity spectra.

P304

1018-1030

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

P31

scholarly article

P356

10.1002/CHIR.22090

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P433

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

P478

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

P50

Bin Gao

Kenneth Ruud

P577

2012-09-24T00:00:00Z

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

P698

23001724

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

Efficient calculation of ROA tensors with analytical gradients and fragmentation.

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P2860

P2860

Efficient calculation of ROA tensors with analytical gradients and fragmentation.

description

name

type

label

prefLabel

P1433

P1476

P2093

P2860

P304

P31

P356

P433

P478

P50

P577

P698

P356

P1433

P1476

P2093

P2860

P304

P31

P356

P433

P478

P50

P577

P698