(Q46364828)

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Determination of absolute configurations of chiral molecules using ab initio time-dependent Density Functional Theory calculations of optical rotation: how reliable are absolute configurations obtained for molecules with small rotations?

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Europe PubMed Central

PubMed publication ID

21 December 2017

http://europepmc.org/abstract/MED/15747317

Determination of absolute configurations of chiral molecules using ab initio time-dependent Density Functional Theory calculations of optical rotation: how reliable are absolute configurations obtained for molecules with small rotations? (English)

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Europe PubMed Central

PubMed publication ID

21 December 2017

http://europepmc.org/abstract/MED/15747317

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density functional theory

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time-dependent density functional theory

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author name string

Stephens PJ

1

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Europe PubMed Central

PubMed publication ID

21 December 2017

http://europepmc.org/abstract/MED/15747317

McCann DM

2

1 reference

Europe PubMed Central

PubMed publication ID

21 December 2017

http://europepmc.org/abstract/MED/15747317

Cheeseman JR

3

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Europe PubMed Central

PubMed publication ID

21 December 2017

http://europepmc.org/abstract/MED/15747317

Frisch MJ

4

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Europe PubMed Central

PubMed publication ID

21 December 2017

http://europepmc.org/abstract/MED/15747317

publication date

1 January 2005

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Europe PubMed Central

PubMed publication ID

21 December 2017

http://europepmc.org/abstract/MED/15747317

1 reference

Europe PubMed Central

PubMed publication ID

21 December 2017

http://europepmc.org/abstract/MED/15747317

17 Suppl

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Europe PubMed Central

PubMed publication ID

21 December 2017

http://europepmc.org/abstract/MED/15747317

S52-64

1 reference

Europe PubMed Central

PubMed publication ID

21 December 2017

http://europepmc.org/abstract/MED/15747317

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Determination of absolute configuration using optical rotation calculated using density functional theory

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The absolute configuration of bromochlorofluoromethane

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Optical rotation: recent advances in determining the absolute configuration

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Optical rotation studied by density-functional and coupled-cluster methods

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Ab initio prediction of optical rotation: comparison of density functional theory and Hartree-Fock methods for three 2,7,8-trioxabicyclo[3.2.1]octanes

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Optical rotation of noncovalent aggregates

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Density-functional theory calculations of optical rotatory dispersion in the nonresonant and resonant frequency regions

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Identifiers

10.1002/CHIR.20109

1 reference

Europe PubMed Central

PubMed publication ID

21 December 2017

http://europepmc.org/abstract/MED/15747317

PubMed publication ID

1 reference

Europe PubMed Central

PubMed publication ID

21 December 2017

http://europepmc.org/abstract/MED/15747317

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