Ligand field density functional theory calculation of the 4f2 → 4f15d1 transitions in the quantum cutter Cs2KYF6:Pr3+ (English)
National licence
- New search for: Ramanantoanina, Harry
- New search for: Urland, Werner
- New search for: Cimpoesu, Fanica
- New search for: Daul, Claude
- New search for: Ramanantoanina, Harry
- New search for: Urland, Werner
- New search for: Cimpoesu, Fanica
- New search for: Daul, Claude
In:
Physical Chemistry Chemical Physics
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15
, 33
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13902-13910
;
2013
- Article (Journal) / Electronic Resource
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Title:Ligand field density functional theory calculation of the 4f2 → 4f15d1 transitions in the quantum cutter Cs2KYF6:Pr3+
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Contributors:Ramanantoanina, Harry ( author ) / Urland, Werner ( author ) / Cimpoesu, Fanica ( author ) / Daul, Claude ( author )
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Published in:Physical Chemistry Chemical Physics ; 15, 33 ; 13902-13910
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Publisher:
- New search for: The Royal Society of Chemistry
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Publication date:2013-07-31
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Size:9 pages
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ISSN:
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Coden:
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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 15, Issue 33
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.
- 13679
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Front cover| 2013
- 13681
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Contents list| 2013
- 13694
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Semiconductor nanocrystals in sol–gel derived matricesLiao, Yile / Xu, Yang / Chan, Yinthai et al. | 2013
- 13705
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Seeing the chemistry in biology with neutron crystallographyLangan, Paul / Chen, Julian C.-H. et al. | 2013
- 13713
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Metal nanoparticles for nano-imaging and nano-analysisAndo, Jun / Yano, Taka-aki / Fujita, Katsumasa / Kawata, Satoshi et al. | 2013
- 13723
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A molecular perspective on nonaqueous biocatalysis: contributions from simulation studiesLousa, Diana / Baptista, António M. / Soares, Cláudio M. et al. | 2013
- 13737
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Redox and electrochemical water splitting catalytic properties of hydrated metal oxide modified electrodesDoyle, Richard L. et al. | 2013
- 13784
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Thin and flexible solid-state organic ionic plastic crystal–polymer nanofibre composite electrolytes for device applicationsHowlett, Patrick C. / Ponzio, Florian / Fang, Jian / Lin, Tong / Jin, Liyu / Iranipour, Nahid / Efthimiadis, Jim et al. | 2013
- 13790
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Spectroscopic properties of electrochemically populated electronic states in nanostructured TiO2 films: anatase versus rutileBerger, Thoma / Anta, Juan A. / Morales-Flórez, Víctor et al. | 2013
- 13796
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Quantification of ions with identical mass-to-charge (m/z) ratios by velocity-map imaging mass spectrometryBull, James N. / Lee, Jason W. L. / Vallance, Claire et al. | 2013
- 13801
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Hierarchical micro/nano-structured cobalt sulfide spindles as low-cost counter electrodes for dye-sensitized solar cellsWang, Guiqiang / Zhuo, Shuping et al. | 2013
- 13805
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Circular dichroism nano-imaging of two-dimensional chiral metal nanostructuresNarushima, Tetsuya / Okamoto, Hiromi et al. | 2013
- 13810
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Spectral tuning of the n-UV convertible oxynitride phosphor: orange color emitting realization via an energy transfer mechanismJia, Yongchao / Lü, Wei / Guo, Ning / Lü, Wenzhen / Zhao, Qi / You, Hongpeng et al. | 2013
- 13814
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Non-humidified proton conduction between a Lewis acid–base pairOgawa, Takaya / Ohashi, Hidenori / Tamaki, Takanori / Yamaguchi, Takeo et al. | 2013
- 13818
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A new theoretical method for calculating the radiative association cross section of a triatomic molecule: application to N2–H−Stoecklin, T. / Lique, F. / Hochlaf, M. et al. | 2013
- 13826
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Experimental and theoretical studies of CO2 spectra for planetary atmosphere modelling: region 600–9650 cm−1 and pressures up to 60 atmFilippov, Nikolai N. / Asfin, Ruslan E. / Sinyakova, Tatiana N. / Grigoriev, Ivan M. / Petrova, Tatiana M. / Solodov, Alexandr M. / Solodov, Alexandr A. / Buldyreva, Jeanna V. et al. | 2013
- 13835
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High performance PbS Quantum Dot Sensitized Solar Cells exceeding 4% efficiency: the role of metal precursors in the electron injection and charge separationGonzález-Pedro, Victoria / Sima, Cornelia / Marzari, Gabriela / Boix, Pablo P. / Giménez, Sixto / Shen, Qing / Dittrich, Thoma / Mora-Seró, Iván et al. | 2013
- 13844
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Electronic and optical properties of the triphenylamine-based organic dye sensitized TiO2 semiconductor: insight from first principles calculationsLiang, Jinxia / Zhu, Chun / Cao, Zexing et al. | 2013
- 13852
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Transformation of a design peptide between the a-helix and b-hairpin structures using a helix-strand replica-exchange molecular dynamics simulationOkumura, H. / Itoh, S. et al. | 2013
- 13852
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Transformation of a design peptide between the α-helix and β-hairpin structures using a helix-strand replica-exchange molecular dynamics simulationOkumura, Hisashi / Itoh, Satoru G. et al. | 2013
- 13862
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Intramolecular proton transfer (IPT) in alkoxyamine: a theoretical investigationParkhomenko, Dmitriy / Bagryanskaya, Elena G. / Marque, Sylvain R. A. / Siri, Didier et al. | 2013
- 13872
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Synergy between polymorphism, pressure, spin-crossover and temperature in [Fe(PM-BiA)2(NCS)2]: a neutron powder diffraction investigationLegrand, Vincent / Pechev, Stanislav / Létard, Jean-Françoi / Guionneau, Philippe et al. | 2013
- 13881
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Tuning the electronic and optical properties of graphene and boron-nitride quantum dots by molecular charge-transfer interactions: a theoretical studyBandyopadhyay, Arkamita / Yamijala, Sharma S. R. K. C. / Pati, Swapan K. et al. | 2013
- 13888
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Low temperature rate constants for the N(4S) + CH(X2Pr) reaction. Implications for N2 formation cycles in dense interstellar cloudsDaranlot, J. / Hu, X. / Xie, C. / Loison, J. C. / Caubet, P. / Costes, M. / Wakelam, V. / Xie, D. / Guo, H. / Hickson, K. et al. | 2013
- 13888
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Low temperature rate constants for the N(4S) + CH(X2Πr) reaction. Implications for N2 formation cycles in dense interstellar cloudsDaranlot, Julien / Hu, Xixi / Xie, Changjian / Loison, Jean-Christophe / Caubet, Philippe / Costes, Michel / Wakelam, Valentine / Xie, Daiqian / Guo, Hua / Hickson, Kevin M. et al. | 2013
- 13897
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Imaging reactions of acetone with oxygen adatoms on partially oxidized TiO2(110)Xia, Yaobiao / Ye, Jingyun / Murray, Patrick / Ali, Amir / Ge, Qingfeng / Zhang, Zhenrong et al. | 2013
- 13902
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Ligand field density functional theory calculation of the 4f2 → 4f15d1 transitions in the quantum cutter Cs2KYF6:Pr3+Ramanantoanina, Harry / Urland, Werner / Cimpoesu, Fanica / Daul, Claude et al. | 2013
- 13911
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Surface potentials of (001), (012), (113) hematite (α-Fe2O3) crystal faces in aqueous solutionChatman, Shawn / Zarzycki, Piotr / Rosso, Kevin M. et al. | 2013
- 13911
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Surface potentials of (001), (012), (113) hematite (a-Fe2O3) crystal faces in aqueous solutionChatman, S. / Zarzycki, P. / Rosso, K. et al. | 2013
- 13922
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Comprehensive investigation of the excited-state dynamics of push–pull triphenylamine dyes as models for photonic applicationsIshow, Eléna / Clavier, Gille / Miomandre, Fabien / Rebarz, Mateusz / Buntinx, Guy / Poizat, Olivier et al. | 2013
- 13940
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Determination of orientations of aromatic groups in self-assembled peptide fibrils by polarised Raman spectroscopyRodríguez-Pérez, José C. / Hamley, Ian W. / Squires, Adam M. et al. | 2013
- 13951
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A parabolic model to control quantum interference in T-shaped molecular junctionsNozaki, Daijiro / Sevinçli, Hâldun / Avdoshenko, Stanislav M. / Gutierrez, Rafael / Cuniberti, Gianaurelio et al. | 2013
- 13959
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How reliable is the hard–soft acid–base principle? An assessment from numerical simulations of electron transfer energiesCárdenas, Carlo / Ayers, Paul W. et al. | 2013
- 13969
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A DFT study on the [VO]1+–ZSM-5 cluster: direct methanol oxidation to formaldehyde by N2OFellah, Mehmet Ferdi / Onal, Isik et al. | 2013
- 13978
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Weakly bound PTCDI and PTCDA dimers studied by using MP2 and DFT methods with dispersion correctionOltean, Mircea / Mile, George / Vidrighin, Mihai / Leopold, Nicolae / Chiş, Vasile et al. | 2013
- 13991
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Negligible water surface charge determined using Kelvin probe and total reflection X-ray fluorescence techniquesShapovalov, Vladimir L. / Möhwald, Helmuth / Konovalov, Oleg V. / Knecht, Volker et al. | 2013
- 13999
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Synthesis of carbon-supported PdSn–SnO2 nanoparticles with different degrees of interfacial contact and enhanced catalytic activities for formic acid oxidationWang, Hui / Liu, Ziyue / Ma, Yanjiao / Julian, Key / Ji, Shan / Linkov, Vladimir / Wang, Rongfang et al. | 2013
- 14006
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Vibronic coupling density analysis for the chain-length dependence of reorganization energies in oligofluorenes: a comparative study with oligothiophenesUejima, Motoyuki / Sato, Tohru / Tanaka, Kazuyoshi / Kaji, Hironori et al. | 2013
- 14017
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Pattern transfer during deposition and fixation of oligomeric bisphenol A on pre-structured copper surfacesSzillat, Florian / Fechner, Renate / Mayr, Stefan G. et al. | 2013
- 14026
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Modeling the mechanism of glycosylation reactions between ethanol, 1,2-ethanediol and methoxymethanolAzofra, Luis Miguel / Alkorta, Ibon / Toro-Labbé, Alejandro / Elguero, José et al. | 2013
- 14037
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Yield strength of glued Langmuir–Blodgett films determined by friction force microscopyWagner, Kyle C. / Wang, Yao / Regen, Steven L. / Vezenov, Dmitri V. et al. | 2013
- 14047
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Constant-pressure simulations of Gay–Berne liquid-crystalline phases in cylindrical nanocavitiesKarjalainen, Jouni / Lintuvuori, Juho / Telkki, Ville-Veikko / Lantto, Perttu / Vaara, Juha et al. | 2013
- 14058
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Enabling light-driven water oxidation via a low-energy RuIV&z.dbd;O intermediateLewandowska-Andralojc, Anna / Polyansky, Dmitry E. / Zong, Ruifa / Thummel, Randolph P. / Fujita, Etsuko et al. | 2013
- 14069
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Size-dependent melting and coalescence of tungsten nanoclusters via molecular dynamics simulationLiu, Chun-Mei / Xu, Chao / Cheng, Yan / Chen, Xiang-Rong / Cai, Ling-Cang et al. | 2013
- 14080
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Fine tuning and orientation control of surface Cu complexes on TiO2(110) premodified with mercapto compounds: the effect of different mercapto group positionsTakakusagi, Satoru / Nojima, Hirotaka / Ariga, Hiroko / Uehara, Hiromitsu / Miyazaki, Kotaro / Chun, Wang-Jae / Iwasawa, Yasuhiro / Asakura, Kiyotaka et al. | 2013
- 14089
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The water R1(ω) NMRD profiles of a hydrated protein from molecular dynamics simulationHuang, Yang / Nam, Kwangho / Westlund, Per-Olof et al. | 2013
- 14098
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Heme prevents amyloid beta peptide aggregation through hydrophobic interaction based on molecular dynamics simulationZhao, Li Na / Mu, Yuguang / Chew, Lock Yue et al. | 2013
- 14107
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Formation of self-assembled Ag nanoparticles on DNA chains with enhanced catalytic activityKundu, Subrata et al. | 2013
- 14120
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Orthorhombic C32: a novel superhard sp3 carbon allotropeZhang, Miao / Liu, Hanyu / Du, Yonghui / Zhang, Xinxin / Wang, Yanchao / Li, Quan et al. | 2013
- 14126
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Comment on “The structure and formation of hydrogen-bonded molecular networks on Au(111) surfaces revealed by scanning tunnelling and torsional-tapping atomic force microscopy” by V. V. Korolkov, N. Mullin, S. Allen, C. J. Roberts, J. K. Hobbs and S. J. B. Tendler, Phys. Chem. Chem. Phys., 2012, 14, 15909Cebula, Izabela / Räisänen, Minna T. / Madueno, Rafael / Karamzadeh, Baharan / Buck, Manfred et al. | 2013
- 14128
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Reply to the ‘Comment on “The structure and formation of hydrogen-bonded molecular networks on Au(111) surfaces revealed by scanning tunnelling and torsional-tapping atomic force microscopy”’ by I. Cebula, M. T. Räisänen, R. Madueno, B. Karamzadeh and M. Buck, Phys. Chem. Chem. Phys., 2013, 15, DOI: 10.1039/c3cp50754hKorolkov, Vladimir V. / Mullin, Nic / Allen, Stephanie / Roberts, Clive J. / Hobbs, Jamie K. / Tendler, Saul J. B. et al. | 2013
- 14128
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Reply to the `Comment on "The structure and formation of hydrogen-bonded molecular networks on Au(111) surfaces revealed by scanning tunnelling and torsional-tapping atomic force microscopy"' by I. Cebula, M. T. Raisanen, R. Madueno, B. Karamzadeh and M. Buck, Phys. Chem. Chem. Phys., 2013, 15, DOI: 10.1039/c3cp50754hKorolkov, V. / Mullin, N. / Allen, S. / Roberts, C. / Hobbs, J. / Tendler, S. B. et al. | 2013
- 14131
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Back cover| 2013