Analytical dipole moments and dipole polarizabilities of doublet radicals using Cholesky representation of constrained variational linear response to Fock-space multi-reference coupled-cluster method with single and double substitutions (English)
- New search for: Kumar, Dinesh
- Further information on Kumar, Dinesh:
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https://orcid.org/0000-0002-9641-6662
- New search for: Manohar, Prashant Uday
- New search for: Kumar, Dinesh
- Further information on Kumar, Dinesh:
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https://orcid.org/0000-0002-9641-6662
- New search for: Manohar, Prashant Uday
In:
Chemical Physics Letters
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730
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234-238
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2019
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ISSN:
- Article (Journal) / Electronic Resource
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Title:Analytical dipole moments and dipole polarizabilities of doublet radicals using Cholesky representation of constrained variational linear response to Fock-space multi-reference coupled-cluster method with single and double substitutions
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Contributors:Kumar, Dinesh ( author ) / Manohar, Prashant Uday ( author )
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Published in:Chemical Physics Letters ; 730 ; 234-238
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Publisher:
- New search for: Elsevier B.V.
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Publication date:2019-06-03
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Size:5 pages
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ISSN:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:English
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Source:
Table of contents – Volume 730
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 1
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Enantioselective separation of bupropion and its major metabolite hydroxybupropion: An experimental and theoretical studyPires, Bruna C. / Coelho, Jéssica F. / Silva, Camilla F. / Dutra, Flávia V.A. / Guimarães, Luciana / Nascimento, Clebio S. Jr. / Borges, Keyller B. et al. | 2019
- 8
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- 14
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Strategical designing of diketopyrrolopyrrole-thiophene based donor-acceptor type organic oligomers and study their transport properties: A DFT/TD-DFT perspectiveAhmed, Shahnaz / Dutta, Rakesh / Kalita, Dhruba Jyoti et al. | 2019
- 26
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Quantum chemical calculations for the norbadione A complexes with Cs+, K+, and Na+ in gas and aqueous phasesSuno, Hiroya / Machida, Masahiko et al. | 2019
- 32
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Nitrogen and oxygen co-doped hierarchical porous carbon for high performance supercapacitor electrodesWang, Pengzhen / Luo, Wanxia / Guo, Nannan / Wang, Luxiang / Jia, Dianzeng / Zhao, Zongbin / Zhang, Su / Xu, Mengjiao et al. | 2019
- 39
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Effects of isomerization and concentration on the surface plasmon induced intermolecular hydrogen bonds enhancement of fluorobromobenzaldehydesLi, Jia / Wang, Jiyu / Zhang, Meixia / Song, Peng / Li, Xiaodong et al. | 2019
- 45
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Research on catalytic performance and mechanism of Cu2O in dark environment and visible lightXue, Ruiting / Fan, Ximei / Liu, Yang / Li, Peng / Liu, Qin / Liu, Fei et al. | 2019
- 54
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A corrected CIS(D∞) method for valence and Rydberg excitation energiesWang, Xingjuan / Guo, Minggang / Wang, Zhifan / Wang, Fan et al. | 2019
- 60
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Wet chemical surface smoothing method for improving surface passivation on monocrystalline siliconJi, Fangxu / Zhou, Chunlan / Jia, Xiaojie / Gong, Lei / Zhu, Junjie / Wang, Wenjing et al. | 2019
- 64
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Effects of precursor molecules on polyyne formation by arc discharge between two copper electrodesWu, Yangliu / Zhang, Yifan / Zhu, Tianxiang / Li, Hanran / Liu, Yi / Zhao, Xinluo et al. | 2019
- 70
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Silicene nanosheet device with nanopore to identify the nucleobases – A first-principles perspectiveChandiramouli, R. / Nagarajan, V. et al. | 2019
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- 100
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- 105
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- 112
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Electron correlation in chemical bonds II. LiH and LiH+Wetthasinghe, Shehani T. / Rassolov, Vitaly A. et al. | 2019
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- 130
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- 138
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- 147
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- 153
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- 165
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- 179
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- 227
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Ring-polymer molecular dynamical benchmarks for X + H2 insertion reactionsWang, Han / Fang, Junhua / Yang, Hui / Song, Jianing / Li, Yongle et al. | 2019
- 234
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Analytical dipole moments and dipole polarizabilities of doublet radicals using Cholesky representation of constrained variational linear response to Fock-space multi-reference coupled-cluster method with single and double substitutionsKumar, Dinesh / Manohar, Prashant Uday et al. | 2019
- 239
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Graphical abstract TOC| 2019
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Editorial Board| 2019