About: Calculation of circular dichroism spectra from optical rotatory dispersion, and vice versa, as complementary tools for theoretical studies of optical activity using time-dependent density functional theory

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About: Calculation of circular dichroism spectra from optical rotatory dispersion, and vice versa, as complementary tools for theoretical studies of optical activity using time-dependent density functional theory Goto Sponge NotDistinct Permalink

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scientific article published on 01 November 2006

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rdf:type	Item
description	wetenschappelijk artikel (nl) article scientifique publié en 2006 (fr) наукова стаття, опублікована в листопаді 2006 (uk) im November 2006 veröffentlichter wissenschaftlicher Artikel (de) artículu científicu espublizáu en payares de 2006 (ast) scientific article published on 01 November 2006 (en) գիտական հոդված հրատարակված 2006 թվականի նոյեմբերի 1-ին (hy)
publication date	wds:Q59465119-A61EEBCE-7010-4661-8D3A-6D9DC23B9E18
publication date	2006-11-01 00:00:00Z (xsd:dateTime)
language of work or name	wds:Q59465119-A0A7519C-306E-49B8-948D-6DDC2513416B
language of work or name	English
author name string	wds:Q59465119-32F169CF-A083-4B6B-AC82-63CFBD7B4E49 wds:Q59465119-95D17FB5-1227-4C39-BF70-155E040895EE
author name string	Mykhaylo Krykunov Matthew D Kundrat
rdfs:label	Calculation of circular dichroism spectra from optical rotatory dispersion, and vice versa, as complementary tools for theoretical studies of optical activity using time-dependent density functional theory (en) Calculation of circular dichroism spectra from optical rotatory dispersion, and vice versa, as complementary tools for theoretical studies of optical activity using time-dependent density functional theory (nl)
skos:prefLabel	Calculation of circular dichroism spectra from optical rotatory dispersion, and vice versa, as complementary tools for theoretical studies of optical activity using time-dependent density functional theory (en) Calculation of circular dichroism spectra from optical rotatory dispersion, and vice versa, as complementary tools for theoretical studies of optical activity using time-dependent density functional theory (nl)
name	Calculation of circular dichroism spectra from optical rotatory dispersion, and vice versa, as complementary tools for theoretical studies of optical activity using time-dependent density functional theory (en) Calculation of circular dichroism spectra from optical rotatory dispersion, and vice versa, as complementary tools for theoretical studies of optical activity using time-dependent density functional theory (nl)
author	wds:Q59465119-831A2D71-93A1-4999-AF70-410671708A72
author	Jochen Autschbach
title	wds:Q59465119-5B94ECC6-1473-450B-8AA4-00C226404D60
title	Calculation of circular dichroism spectra from optical rotatory dispersion, and vice versa, as complementary tools for theoretical studies of optical activity using time-dependent density functional theory (en)
page(s)	wds:Q59465119-F74E6F6E-EF14-416E-864D-189B7716791B
page(s)	194110
instance of	wds:Q59465119-447C6C5F-43D0-486A-B158-58CEF2D051B6
instance of	scholarly article
main subject	wds:Q59465119-8E8CBDAF-B44A-4E01-AAD6-FA49FAB09AE3 wds:Q59465119-D4C2831F-C40F-44C8-AA8B-DF3DEC3ADB76
main subject	density functional theory time-dependent density functional theory
PubMed ID	wds:Q59465119-159A8D2E-4118-471A-8DC5-728ED3C92F7A
PubMed ID	http://rdf.ncbi.nlm.nih.gov/pubchem/reference/17129092
PubMed ID	17129092
published in	wds:Q59465119-90A83C50-9463-4FD5-A81B-DB4BD62FC63F
published in	Journal of Chemical Physics
issue	wds:Q59465119-4F9B1B6D-E218-4D6F-9B11-AAF8C031F646
volume	wds:Q59465119-93DA029B-95B5-4FCA-84A9-C3F753F58877
issue	19
volume	125
DOI	wds:Q59465119-9551E6B6-FECD-4566-8E25-2E88C58BAD4F
DOI	http://dx.doi.org/10.1063/1.2363372
DOI	10.1063/1.2363372
is about of	https://www.wikidata.org/wiki/Special:EntityData/Q59465119
is cites work of	Why is it important to simultaneously use more than one chiroptical spectroscopic method for determining the structures of chiral molecules? Molecular structure determination using chiroptical spectroscopy: where we may go wrong? Fast generation of nonresonant and resonant optical rotatory dispersion curves with the help of circular dichroism calculations and Kramers-Kronig transformations Computing chiroptical properties with first-principles theoretical methods: background and illustrative examples Synthesis of enantiomerically pure helicene like bis-oxazines from atropisomeric 7,7'-dihydroxy BINOL: Preliminary measurements of the circularly polarized luminescence. Theoretical approaches to the calculation of Raman optical activity spectra Temperature Dependence of the Optical Rotation in Six Bicyclic Organic Molecules Calculated by Vibrational Averaging Design and Stereochemical Research (DFT, ECD and Crystal Structure) of Novel Bedaquiline Analogs as Potent Antituberculosis Agents. Toward a generalization of the Clough-Lutz-Jirgensons effect: Chiral organic acids with alkyl, hydroxyl, and halogen substituents On the interplay between chirality and exciton coupling: a DFT calculation of the circular dichroism in π-stacked ethylene
is cites work of	wds:Q38006435-D45B5D97-06AD-437A-8FE4-D7375E95A89A wds:Q37656042-CEDBD41A-3342-4F96-A6D2-97E30DAE1928 wds:Q37679516-9DA2035D-1C99-40B3-A493-2CF3E890A077 wds:Q51659643-F747CD02-1BE6-4222-80F8-E05C0D43C13F wds:Q43556255-458E8102-95A1-4ADA-BFF2-020560C5E325 wds:Q59465113-C8D252A4-2405-42CE-9B82-0D0FB5827C23 wds:Q81412715-FA8116A8-8ECC-46C3-921A-CDDFF2C5236A wds:Q37596303-BF57DE31-3166-470C-85DE-7554AB041F8B wds:Q46706530-CDF4340C-C8DD-4683-8754-D3DA57E93A71 wds:Q87901275-1802676D-D396-4AEA-AE46-B2A6E93A6080

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