2-Propionylthiophene: planar, or not planar, that is the question (Englisch)
- Neue Suche nach: Dindić, Christina
- Neue Suche nach: Stahl, Wolfgang
- Neue Suche nach: Nguyen, Ha Vinh Lam
- Neue Suche nach: Dindić, Christina
- Neue Suche nach: Stahl, Wolfgang
- Neue Suche nach: Nguyen, Ha Vinh Lam
In:
Physical Chemistry Chemical Physics
;
22
, 35
;
19704-19712
;
2020
- Aufsatz (Zeitschrift) / Elektronische Ressource
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Titel:2-Propionylthiophene: planar, or not planar, that is the question
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Beteiligte:
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Erschienen in:Physical Chemistry Chemical Physics ; 22, 35 ; 19704-19712
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Verlag:
- Neue Suche nach: The Royal Society of Chemistry
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Erscheinungsdatum:16.09.2020
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Format / Umfang:9 pages
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ISSN:
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Coden:
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DOI:
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Medientyp:Aufsatz (Zeitschrift)
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Format:Elektronische Ressource
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Sprache:Englisch
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Datenquelle:
Inhaltsverzeichnis – Band 22, Ausgabe 35
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Front cover| 2020
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Inside front cover| 2020
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Contents list| 2020
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Theoretically designed two-dimensional γ-C4O as an effective gas separation membrane for hydrogen purificationNing, Cai / Zhang, Yadong / Wang, Jing / Gao, Haiqi / Xiao, Chuanyun / Meng, Zhaoshun / Dong, Huilong et al. | 2020
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Pressure-induced variation of persistent luminescence characteristics in Y3Al5−xGaxO12:Ce3+–M3+ (M = Yb, and Cr) phosphors: opposite trend of trap depth for 4f and 3d metal ionsUeda, Jumpei / Harada, Masaya / Miyano, Shun / Yamada, Akihiro / Tanabe, Setsuhisa et al. | 2020
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Optical absorption properties of metal–organic frameworks: solid state versus molecular perspectiveFumanal, Maria / Corminboeuf, Clémence / Smit, Berend / Tavernelli, Ivano et al. | 2020
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Sodium cationization can disrupt the intramolecular hydrogen bond that mediates the sunscreen activity of oxybenzoneBerenbeim, Jacob A. / Wong, Natalie G. K. / Cockett, Martin C. R. / Berden, Giel / Oomens, Jo / Rijs, Anouk M. / Dessent, Caroline E. H. et al. | 2020
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Excited state Born–Oppenheimer molecular dynamics through coupling between time dependent DFT and AMOEBANottoli, Michele / Mennucci, Benedetta / Lipparini, Filippo et al. | 2020
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Photoinduced electron transfer from carbon nanotubes to fullerenes: C60versus C70Yang, Jia-Jia / Li, Zi-Wen / Liu, Xiang-Yang / Fang, Wei-Hai / Cui, Ganglong et al. | 2020
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Kinetics of contracting geometry-type reactions in the solid state: implications from the thermally induced transformation processes of α-oxalic acid dihydrateKodani, Satoki / Koga, Nobuyoshi et al. | 2020
- 19573
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A classical and semiclassical study of collisions between Xq+ ions and water moleculesIllescas, Clara / Lombana, M. A. / Méndez, L. / Rabadán, I. / Suárez, Jaime et al. | 2020
- 19585
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Localization in the SCAN meta-generalized gradient approximation functional leading to broken symmetry ground states for graphene and benzeneZhang, Yubo / Zhang, Wenqing / Singh, David J. et al. | 2020
- 19592
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Influence of modifier cations on the local environment of aluminum in La2O3–Al2O3 and Y2O3–Al2O3 binary glassesWatanabe, Yasuhiro / Masuno, Atsunobu / Inoue, Hiroyuki / Yanaba, Yutaka / Kato, Katsuyoshi et al. | 2020
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Adsorption under nanoconfinement: a theoretical–computational study revealing significant enhancement beyond the Langmuirian levelsPolak, Micha / Rubinovich, Leonid et al. | 2020
- 19606
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Assessing counterion effects in gold-catalyzed domino spirocyclization: an industrial perspective on hydrogen bondingLi, Yunhe / Zhao, Xiang et al. | 2020
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Steric effects in light-induced solvent proton abstractionLahiri, Jurick / Moemeni, Mehdi / Magoulas, Ilia / Yuwono, Stephen H. / Kline, Jessica / Borhan, Babak / Piecuch, Piotr / Jackson, James E. / Blanchard, G. J. / Dantus, Marco et al. | 2020
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Hydrogen solution in tungsten (W) under different temperatures and strains: a first principles calculation studyHu, Wei / Wang, Hewen / Luo, Min / Jiang, Diyou / Ouyang, Chuying et al. | 2020
- 19631
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Interpreting interfacial semiconductor–liquid capacitive characteristics impacted by surface states: a theoretical and experimental study of CuGaS2Miao, Botong / Sangaré, Kassoum / Iqbal, Asif / Marsan, Benoît / Bevan, Kirk H. et al. | 2020
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Destabilization potential of phenolics on Aβ fibrils: mechanistic insights from molecular dynamics simulationGupta, Shivani / Dasmahapatra, Ashok Kumar et al. | 2020
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Tight binding models accurately predict band structures for copolymer semiconductorsTipirneni, Prithvi / Jindal, Vishal / Janik, Michael J. / Milner, Scott T. et al. | 2020
- 19672
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Identifying and explaining vibrational modes of quinacridones via temperature-resolved terahertz spectroscopy: absorption experiments and solid-state density functional theory simulationsSquires, A. D. / Zaczek, Adam J. / Lewis, R. A. / Korter, Timothy M. et al. | 2020
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Rational design of photo-cleavable alkoxyamines for polymerization and synthesisHill, Nicholas S. / Coote, Michelle L. et al. | 2020
- 19687
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A machine-learning-assisted study of the permeability of small drug-like molecules across lipid membranesChen, Guang / Shen, Zhiqiang / Li, Ying et al. | 2020
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Enhanced optical anisotropy via dimensional control in alkali-metal chalcogenidesMin, Jingmei / Abudurusuli, Ailijiang / Li, Junjie / Pan, Shilie / Yang, Zhihua et al. | 2020
- 19704
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2-Propionylthiophene: planar, or not planar, that is the questionDindić, Christina / Stahl, Wolfgang / Nguyen, Ha Vinh Lam et al. | 2020
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Vibration mediated photodissociation dynamics of CH3SH: manipulation of the dynamic energy disposal into productsLee, Heesung / Kim, Sang Kyu et al. | 2020
- 19718
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Effects of compositional engineering and surface passivation on the properties of halide perovskites: a theoretical understandingLiu, Junxian / Kang, Jian / Chen, Shan / White, Jessica Jein / Yin, Huajie / Liu, Porun / Zhao, Huijun / Wang, Yun et al. | 2020
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Multipodal coordination and mobility of molecular cations inside the macrocycle valinomycinAvilés-Moreno, Juan Ramón / Gámez, Francisco / Berden, Giel / Martens, Jonathan / Oomens, Jo / Martínez-Haya, Bruno et al. | 2020
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Designing high thermal conductivity of cross-linked epoxy resin via molecular dynamics simulationsHuo, Ran / Zhang, Zhiyu / Athir, Naveed / Fan, Yanhao / Liu, Jun / Shi, Ling et al. | 2020
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Tunable lifetimes and efficiencies of room temperature phosphorescent liquids by modulating the length and number of alkyl chainsZhang, Yuchen / Zhang, Kai / Ma, Yuying / Lin, Lili / Wang, Chuan-Kui / Fan, Jianzhong et al. | 2020
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Anion exchange behavior of MIIAl layered double hydroxides: a molecular dynamics and DFT studyZhao, Xiao-Jie / Zhu, Yu-Quan / Xu, Si-Min / Liu, Hui-Min / Yin, Pan / Feng, Yu-Liang / Yan, Hong et al. | 2020
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Dual mechanism of ionic liquid-induced protein unfoldingSingh, Onkar / Lee, Pei-Yin / Matysiak, Silvina / Bermudez, Harry et al. | 2020
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Composition-dependent chemical and structural stabilities of mixed tin–lead inorganic halide perovskitesYang, Jack et al. | 2020
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Imaging oxygen molecular adsorption and dissociation on the Ti site of rutile TiO2(110) surface with real configuration at 78 K by atomic force microscopyWen, Huan Fei / Sang, Hongqian / Sugawara, Yasuhiro / Li, Yan Jun et al. | 2020
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Importance of the fourth-rank zero field splitting parameters for Fe2+ (S = 2) adatoms on the CuN/Cu(100) surface evidenced by their determination based on DFT and experimental dataKozanecki, Michał / Rudowicz, Czesław et al. | 2020
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Quantum dynamics analysis of transition-state spectrum for the SH + H2S → H2S + SH reactionTakayanagi, Toshiyuki et al. | 2020
- 19855
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Tuning the π–π overlap and charge transport in single crystals of an organic semiconductor via solvation and polymorphismCourté, Marc / Ye, Jun / Jiang, Hui / Ganguly, Rakesh / Tang, Shasha / Kloc, Christian / Fichou, Deni et al. | 2020
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Inside back cover| 2020
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Back cover| 2020