Solvent response to fluorine-atom reaction dynamics in liquid acetonitrile (English)
- New search for: Clark, I. P
- New search for: Clark, I. P
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In:
Physical chemistry, chemical physics
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17
, 14
; 9465-947
;
2015
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ISSN:
- Article (Journal) / Print
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Title:Solvent response to fluorine-atom reaction dynamics in liquid acetonitrile
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Published in:Physical chemistry, chemical physics ; 17, 14 ; 9465-947
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- New search for: The Royal Soc. of Chemistry
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Place of publication:Cambridge
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Publication date:2015
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Type of media:Article (Journal)
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Type of material:Print
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Language:English
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Source:
Table of contents – Volume 17, Issue 14
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.
- 9001
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Interactions between nodes in a physical gel network of telechelic polymers; self-consistent field calculations beyond the cell modelBergsma, J. / Leermakers, F. A. M. / van der Gucht, J. et al. | 2015
- 9020
-
Ultrathin undoped tetrahedral amorphous carbon films: thickness dependence of the electronic structure and implications for their electrochemical behaviourProtopopova, V. S. / Wester, N. / Caro, M. A. / Gabdullin, P. G. / Palomäki, T. / Laurila, T. / Koskinen, J. et al. | 2015
- 9040
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NEXAFS and XPS studies of nitrosyl chlorideSchio, Luca / Li, Cui / Monti, Susanna / Salén, Peter / Yatsyna, Vasyl / Feifel, Raimund / Alagia, Michele / Richter, Robert / Falcinelli, Stefano / Stranges, Stefano et al. | 2015
- 96
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Collision cross section measurements for biomolecules within a high-resolution FT-ICR cell: theoryElectronic supplementary information (ESI) available. See DOI: 10.1039/c4cp06065bXin, Yi et al. | 2015
- 99
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The propargylbenzene dimer: C-H π assisted π-π stackingElectronic supplementary information (ESI) available: Tables containing Hartree-Fock and electron correlation parts of stabilization energies and Cartesian coordinates of all the structures. See DOI: 10.1039/c5cp00162ePatwari, G. Naresh et al. | 2015
- 864
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Engineering of unsubstituted quinoid-like frameworks enabling 2 V vs. Li+/Li redox voltage tunability and related derivativesElectronic supplementary information (ESI) available: Computational details, molecular geometries, Frontier orbital energy, π-electron delocalization indices (HOMA and FLU), Lewis forms, atomic spin density populations, atomic charges, energy partitioning based on Bader's Quantum Theory of Atoms in Molecules framework and bridge bond lengths/delocalization indices, δ. See DOI: 10.1039/c4cp05998kTomerini, D et al. | 2015
- 8660
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Hydrogen bonding and molecular orientation at the liquid–vapour interface of waterCipcigan, Flaviu S. / Sokhan, Vlad P. / Jones, Andrew P. / Crain, Jason / Martyna, Glenn J. et al. | 2015
- 8670
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Electrochemical in situ investigations of SEI and dendrite formation on the lithium metal anodeBieker, Georg / Winter, Martin / Bieker, Peter et al. | 2015
- 8680
-
Fluorescence and Förster resonance energy transfer investigations on DNA oligonucleotide and PAMAM dendrimer packing interactions in dendriplexesAlajangi, Hema Kumari / Santhiya, Deenan et al. | 2015
- 869
-
Soft nano-wrapping on graphene oxide by using metal-organic network films composed of tannic acid and Fe ionsElectronic supplementary information (ESI) available: Experimental details, additional Raman spectra, AFM, SEM, and XPS data. See DOI: 10.1039/c5cp00264hOzawa, Hiroaki et al. | 2015
- 874
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Understand, elucidate and rationalize the coordination mode of pyrimidylmethylamines: an intertwined study combining NMR and DFT methodsElectronic supplementary information (ESI) available: Experimental details, computational methods, description of syntheses protocols, NMR tables and spectra are given. See DOI: 10.1039/c5cp00241aPrim, D et al. | 2015
- 8750
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Anion and cation dynamics of sulfonylamide-based ionic liquids and the solid–liquid transitionsImanari, Mamoru / Fujii, Kozo / Mukai, Tomohiro / Mizushima, Noriko / Seki, Hiroko / Nishikawa, Keiko et al. | 2015
- 876
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Electrochemical and physicochemical properties of small phosphonium cation ionic liquid electrolytes with high lithium salt contentElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp00205bForsyth, M et al. | 2015
- 885
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Type VIII Si based clathrates: prospects for a giant thermoelectric power factorElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp00729aMyles, Charles W et al. | 2015
- 886
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Solution processed single-emission layer white polymer light-emitting diodes with high color quality and high performance from a poly(N-vinyl)carbazole hostElectronic supplementary information (ESI) available: Fig. S1. The transient photoluminescent spectra of blue, green, orange, and red phosphors singly doped in PVK film. See DOI: 10.1039/c4cp06063fJia, Zhen-Hong et al. | 2015
- 887
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Microcanonical molecular simulations of methane hydrate nucleation and growth: evidence that direct nucleation to sI hydrate is among the multiple nucleation pathwaysElectronic supplementary information (ESI) available: Fig. S1-S7, and Movies S1 and S2. See DOI: 10.1039/c5cp00098jZhang, Zhengcai et al. | 2015
- 891
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Simultaneous detection of electronic structure changes from two elements of a bifunctional catalyst using wavelength-dispersive X-ray emission spectroscopy and in situ electrochemistryElectronic supplementary information (ESI) available: X-ray absorption studies of MnNiOx and MnOx, EXAFS fitting parameters, XRD diffractograms and cyclic voltammograms of blank Au-Si3N4, MnNiOx, MnOx and NiOx. See DOI: 10.1039/c5cp01023cYachandra, Vittal K et al. | 2015
- 9015
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Real-time observation of ultrafast electron injection at graphene–Zn porphyrin interfacesMasih, Dilshad / Aly, Shawkat M. / Usman, Anwar / Alarousu, Erkki / Mohammed, Omar F. et al. | 2015
- 916
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Does thermal treatment merely make a H2O-saturated Nafion membrane lose its absorbed water at high temperature?Electronic supplementary information (ESI) available: Detailed information about how to sandwich a Nafion membrane between ZnS crystals (Fig. S1); time-dependent transmission FTIR spectra of a dry Nafion membrane at 195 °C in the region of 1440-890 cm−1 (Fig. S2); time-dependent transmission FTIR spectra of a H2O-saturated Nafion membrane at 125 °C in the region of 1440-890 cm−1 (Fig. S3). 2nd derivatives of the time-dependent transmission FTIR spectra of a H2O-saturated Nafion membrane at 195 °C (Fig. S4); peak-splitting results of XRD patterns of H2O-saturated Nafion membranes which have been pretreated at 195 °C for different minutes (Fig. S5); and XRD spectra of a H2O-saturated Nafion membrane and the same Nafion membrane dried for 24 hour at 90 °C (Fig. S6). See DOI: 10.1039/c5cp00203fWu, Peiyi et al. | 2015
- 925
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Observation of excited state proton transfer reactions in 2-phenylphenol and 2-phenyl-1-naphthol and formation of quinone methide speciesElectronic supplementary information (ESI) available: UV-Vis absorption and fluorescence spectra of 1, ns-TR3 spectra of 7 in MeCN, comparison of the experimental Raman spectrum of 7 to the calculated normal Raman spectrum of the triplet excited state of 7, ns-TA spectra of 1 in MeCN, fs-TA spectra of 1 in cyclohexane, simulated absorption spectra of QM 2 obtained from the TD-DFT calculation employing BPW91/6-311G(d,p), time-dependence of transient absorption spectra for 1 in MeCN at 400 nm, decay time-dependence of the transient absorption for 1 in MeCN at 385 nm, simulated absorption spectra of the triplet state of 3 from the TD-DFT calculation using B3LYP/6-311G, simulated absorption spectra of the QM 5 obtained from the TD-DFT calculation using B3LYP/6-311G, simulated absorption spectra of the QM 6 obtained from the TD-DFT calculation employing B3LYP/6-311G, schematic depiction of the optimized structures of the ground state of (a) 1 and (b) 4 obtained from B3LYP/6-311G DFT calculations. See DOI: 10.1039/c4cp05061dZhang, Xiting et al. | 2015
- 9032
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Adsorption of insoluble polysulfides Li2Sx (x = 1, 2) on Li2S surfacesLiu, Zhixiao / Hubble, Dion / Balbuena, Perla B. / Mukherjee, Partha P. et al. | 2015
- 941
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Influence of hybrid nano-filler on the crystallization behaviour and interfacial interaction in polyamide 6 based hybrid nano-compositesElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp00018aPanwar, Ajay S et al. | 2015
- 9420
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Electrical conductivity and thermopower of (1 − x) BiFeO3 – xBi0.5K0.5TiO3 (x = 0.1, 0.2) ceramics near the ferroelectric to paraelectric phase transitionWefring, E. T. / Einarsrud, M.-A. / Grande, T. et al. | 2015
- 948
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Thermodynamically neutral Kubas-type hydrogen storage using amorphous Cr(iii) alkyl hydride gelsElectronic supplementary information (ESI) available: Materials characterisation including IR, N2 adsorption-desorption, PXRD, TGA/DTA and XPS. See DOI: 10.1039/c5cp00412hTrudeau, Michel L et al. | 2015
- 949
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New insights into phase distribution, phase composition and disorder in Y2(Zr,Sn)2O7 ceramics from NMR spectroscopyElectronic supplementary information (ESI) available: Further information on the DFT calculations, the analysis of the 89Y MAS NMR spectra, the predicted spectral intensities using a binomial distribution and the analytical fitting of the 119Sn MAS NMR spectrum of Y2Zr0.2Sn1.8O7. See DOI: 10.1039/c4cp05827eMitchell, Martin R et al. | 2015
- 959
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A molecular dynamics study of model SI clathrate hydrates: the effect of guest size and guest-water interaction on decomposition kineticsElectronic supplementary information (ESI) available: Snapshots of some of the model guest molecule hydrates, pressure, temperature and total energy plots. See DOI: 10.1039/c5cp00678cRoy, Sudip et al. | 2015
- 9068
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Theoretical investigation of quadrupole contributions to surface sum-frequency vibrational spectroscopyZheng, Ren-hui / Wei, Wen-mei / Shi, Qiang et al. | 2015
- 974
-
Engineering of pyranose dehydrogenase for application to enzymatic anodes in biofuel cellsElectronic supplementary information (ESI) available: Information concerning purification of mutant PDHs. See DOI: 10.1039/c5cp00430fLeech, Dónal et al. | 2015
- 982
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The microwave heating mechanism of N-(4-methoxybenzyliden)-4-butylaniline in liquid crystalline and isotropic phases as determined using in situ microwave irradiation NMR spectroscopyElectronic supplementary information (ESI) available: Fig. S1-S3. See DOI: 10.1039/c5cp00476dTasei, Yugo et al. | 2015
- 8541
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Front cover| 2015
- 8543
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Contents list| 2015
- 8573
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Multi-length-scale relationships between the polymer molecular structure and charge transport: the case of poly-naphthalene diimide bithiopheneFazzi, Daniele / Caironi, Mario et al. | 2015
- 8591
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Flexible thermoelectric fabrics based on self-assembled tellurium nanorods with a large power factorDun, Chaochao / Hewitt, Corey A. / Huang, Huihui / Montgomery, David S. / Xu, Junwei / Carroll, David L. et al. | 2015
- 8591
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Flexible thermoelectric fabrics based on self-assembled tellurium nanorods with a large power factorElectronic supplementary information (ESI) available: Experimental setup for the thermoelectric measurement (Fig. S1); temperature-dependent power factor of the thermoelectric fabrics (Fig. S2). See DOI: 10.1039/c4cp05390gXu, Junwei et al. | 2015
- 8596
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Plasmonic resonance of Ag nanoclusters diffused in soda-lime glassesKumar, Promod / Mathpal, Mohan Chandra / Tripathi, Anand Kumar / Prakash, Jai / Agarwal, Arvind / Ahmad, M. M. / Swart, H. C. et al. | 2015
- 8604
-
Engineering of unsubstituted quinoid-like frameworks enabling 2 V vs. Li+/Li redox voltage tunability and related derivativesTomerini, D. / Gatti, C. / Frayret, C. et al. | 2015
- 8609
-
Soft nano-wrapping on graphene oxide by using metal–organic network films composed of tannic acid and Fe ionsOzawa, Hiroaki / Haga, Masa-aki et al. | 2015
- 8614
-
Enantioselective femtosecond laser photoionization spectrometry of limonene using photoelectron circular dichroismRafiee Fanood, Mohammad M. / Janssen, Maurice H. M. / Powis, Ivan et al. | 2015
- 8618
-
Encapsulation of haloalkane 1-(3-chlorophenyl)-4-(3-chloropropyl)-piperazinium in symmetrical α,α′,δ,δ′-tetramethyl-cucurbit[6]urilElectronic supplementary information (ESI) available. CCDC 1039248. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c5cp00152hXiao, Xin et al. | 2015
- 8618
-
Encapsulation of haloalkane 1-(3-chlorophenyl)-4-(3-chloropropyl)-piperazinium in symmetrical α,α′,δ,δ′-tetramethyl-cucurbit[6]urilXiao, Xin / Gao, Zhong-Zheng / Shan, Cheng-Long / Tao, Zhu / Zhu, Qian-Jiang / Xue, Sai-Feng / Liu, Jing-Xin et al. | 2015
- 8618
-
Encapsulation of haloalkane 1-(3-chlorophenyl)-4-(3-chloropropyl)-piperazinium in symmetrical a,aprime,d,dprime-tetramethyl-cucurbit[6]urilXiao, X. / Gao, Z. Z. / Shan, C. L. / Tao, Z. / Zhu, Q. J. / Xue, S. F. / Liu, J. X. et al. | 2015
- 8622
-
ERPA–APSG: a computationally efficient geminal-based method for accurate description of chemical systemsPastorczak, Ewa / Pernal, Katarzyna et al. | 2015
- 8627
-
Atomistic study of dynamics for metallic filament growth in conductive-bridge random access memoryQin, Shengjun / Liu, Zhan / Zhang, Guo / Zhang, Jinyu / Sun, Yaping / Wu, Huaqiang / Qian, He / Yu, Zhiping et al. | 2015
- 8633
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Solvent-dependent structure of molecular iodine probed by picosecond X-ray solution scatteringKim, Kyung Hwan / Ki, Hosung / Lee, Jae Hyuk / Park, Sungjun / Kong, Qingyu / Kim, Jeongho / Kim, Joonghan / Wulff, Michael / Ihee, Hyotcherl et al. | 2015
- 8638
-
Deprotonation of a dinuclear copper complex of 3,5-diamino-1,2,4-triazole for high oxygen reduction activityElectronic supplementary information (ESI) available: Experimental section and figures of our spectroelectrochemical cell, electrochemical ORR and in situ XANES spectra. See DOI: 10.1039/c4cp05595kAsakura, Kiyotaka et al. | 2015
- 8638
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Deprotonation of a dinuclear copper complex of 3,5-diamino-1,2,4-triazole for high oxygen reduction activityKato, Masaru / Kimijima, Ken'ichi / Shibata, Mari / Notsu, Hideo / Ogino, Kazuya / Inokuma, Kiyoshi / Ohta, Narumi / Uehara, Hiromitsu / Uemura, Yohei / Oyaizu, Nobuhisa et al. | 2015
- 8642
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Synthesis of cubic PtPd alloy nanoparticles as anode electrocatalysts for methanol and formic acid oxidation reactionsLee, Jin-Yeon / Kwak, Da-Hee / Lee, Young-Woo / Lee, Seul / Park, Kyung-Won et al. | 2015
- 8649
-
Simulation of metal–organic framework self-assemblyYoneya, Makoto / Tsuzuki, Seiji / Aoyagi, Masaru et al. | 2015
- 8649
-
Simulation of metal-organic framework self-assemblyElectronic supplementary information (ESI) available: Simulation methods, metal-ligand binding energy, bonding rates and density of the unbound pyridine rings, topology file. See DOI: 10.1039/c5cp00379bAoyagi, Masaru et al. | 2015
- 8653
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Peptides containing blocks of different charge densities facilitate cell uptake of oligonucleotidesZhou, Jihan / Li, Dong / Su, Cuicui / Wen, Hao / Du, Quan / Liang, Dehai et al. | 2015
- 8680
-
Fluorescence and Forster resonance energy transfer investigations on DNA oligonucleotide and PAMAM dendrimer packing interactions in dendriplexesAlajangi, H. / Santhiya, D. et al. | 2015
- 8692
-
Tuning electronic and magnetic properties of GaN nanosheets by surface modifications and nanosheet thicknessXiao, Meixia / Yao, Tingzhen / Ao, Zhimin / Wei, Peng / Wang, Danghui / Song, Haiyang et al. | 2015
- 8699
-
Intramolecular charge transfer character in tetrathiafulvalene-annulated porphyrinoids: effects of core modification and protonationBolligarla, Ramababu / Ishida, Masatoshi / Shetti, Vijayendra S. / Yamasumi, Kazuhisa / Furuta, Hiroyuki / Lee, Chang-Hee et al. | 2015
- 8706
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Electrochemical and physicochemical properties of small phosphonium cation ionic liquid electrolytes with high lithium salt contentGirard, G. M. A. / Hilder, M. / Zhu, H. / Nucciarone, D. / Whitbread, K. / Zavorine, S. / Moser, M. / Forsyth, M. / MacFarlane, D. R. / Howlett, P. C. et al. | 2015
- 8714
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Rate coefficients for the reaction of OH radicals with cis-3-hexene: an experimental and theoretical studyBarbosa, Thaís da Silva / Peirone, Silvina / Barrera, Javier A. / Abrate, Juan P. A. / Lane, Silvia I. / Arbilla, Graciela / Bauerfeldt, Glauco Favilla et al. | 2015
- 8723
-
Accurate calculation of 31P NMR chemical shifts in polyoxometalatesPascual-Borràs, Magda / López, Xavier / Poblet, Josep M. et al. | 2015
- 8732
-
H/D exchange in reactions of OH− with D2 and of OD− with H2 at low temperaturesMulin, Dmytro / Roučka, Štěpán / Jusko, Pavol / Zymak, Illia / Plašil, Radek / Gerlich, Dieter / Wester, Roland / Glosík, Juraj et al. | 2015
- 8740
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Understand, elucidate and rationalize the coordination mode of pyrimidylmethylamines: an intertwined study combining NMR and DFT methodsHerbert Pucheta, J. E. / Candy, M. / Colin, O. / Requet, A. / Bourdreux, F. / Galmiche-Loire, E. / Gaucher, A. / Thomassigny, C. / Prim, D. / Mahfoudh, M. et al. | 2015
- 8758
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Local structure and dynamics of lithium garnet ionic conductors: tetragonal and cubic Li7La3Zr2O7Klenk, Matthew / Lai, Wei et al. | 2015
- 8769
-
Planar tetracoordinate carbons with a double bond in CAl3E clustersCui, Zhong-hua / Ding, Yi-hong / Cabellos, José Lui / Osorio, Edison / Islas, Rafael / Restrepo, Albeiro / Merino, Gabriel et al. | 2015
- 8776
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Structure formation in diindenoperylene thin films on copper(111)Aldahhak, H. / Matencio, S. / Barrena, E. / Ocal, C. / Schmidt, W. G. / Rauls, E. et al. | 2015
- 8784
-
Conformational composition, molecular structure and decomposition of difluorophosphoryl azide in the gas phaseWu, Zhuang / Li, Hongmin / Zhu, Bifeng / Zeng, Xiaoqing / Hayes, Stuart A. / Mitzel, Norbert W. / Beckers, Helmut / Berger, Raphael J. F. et al. | 2015
- 8792
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Computational investigations of the thermodynamic properties of size-selected water and Ar–water clusters: high-pressure transitionsVítek, Aleš / Arismendi-Arrieta, D. J. / Rodríguez-Cantano, R. / Prosmiti, R. / Villarreal, P. / Kalus, R. / Delgado-Barrio, G. et al. | 2015
- 8802
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Facile preparation and enhanced microwave absorption properties of core–shell composite spheres composited of Ni cores and TiO2 shellsZhao, Biao / Shao, Gang / Fan, Bingbing / Zhao, Wanyu / Xie, Yajun / Zhang, Rui et al. | 2015
- 8811
-
Coverage dependent water dissociative adsorption on Fe(110) from DFT computationLiu, Shaoli / Tian, Xinxin / Wang, Tao / Wen, Xiaodong / Li, Yong-Wang / Wang, Jianguo / Jiao, Haijun et al. | 2015
- 8822
-
Size and edge roughness dependence of thermal conductivity for vacancy-defective graphene ribbonsXie, Guofeng / Shen, Yulu et al. | 2015
- 8828
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Kinetics of aggregation in liquids with dispersed nanoparticlesJeżewski, Wojciech et al. | 2015
- 8836
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Laser-assisted one-pot fabrication of calcium phosphate-based submicrospheres with internally crystallized magnetite nanoparticles through chemical precipitationNakamura, Maki / Oyane, Ayako / Sakamaki, Ikuko / Ishikawa, Yoshie / Shimizu, Yoshiki / Kawaguchi, Kenji et al. | 2015
- 8843
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Hydration structure of strongly bound water on the sulfonic acid group in a Nafion membrane studied by infrared spectroscopy and quantum chemical calculationShimoaka, T. / Wakai, C. / Sakabe, T. / Yamazaki, S. / Hasegawa, T. et al. | 2015
- 8850
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Type VIII Si based clathrates: prospects for a giant thermoelectric power factorNorouzzadeh, Payam / Krasinski, Jerzy S. / Myles, Charles W. / Vashaee, Daryoosh et al. | 2015
- 8860
-
Solution processed single-emission layer white polymer light-emitting diodes with high color quality and high performance from a poly(N-vinyl)carbazole hostYe, Shang-Hui / Hu, Tian-Qing / Zhou, Zhou / Yang, Min / Quan, Mei-Han / Mei, Qun-Bo / Zhai, Bang-Cheng / Jia, Zhen-Hong / Lai, Wen-Yong / Huang, Wei et al. | 2015
- 8870
-
Microcanonical molecular simulations of methane hydrate nucleation and growth: evidence that direct nucleation to sI hydrate is among the multiple nucleation pathwaysZhang, Zhengcai / Walsh, Matthew R. / Guo, Guang-Jun et al. | 2015
- 8877
-
Synthesis of Z-scheme g-C3N4–Ti3+/TiO2 material: an efficient visible light photoelectrocatalyst for degradation of phenolLiao, Wenjuan / Murugananthan, Muthu / Zhang, Yanrong et al. | 2015
- 8885
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Ultra-small Co3O4 nanoparticles–reduced graphene oxide nanocomposite as superior anodes for lithium-ion batteriesLou, Yongbing / Liang, Jing / Peng, Yinglian / Chen, Jinxi et al. | 2015
- 8894
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Effects of end-capped acceptors subject to subtle structural changes on solution-processable small molecules for organic solar cellsDeng, Dan / Zhang, Yajie / Zhu, Lingyun / Zhang, Jianqi / Lu, Kun / Wei, Zhixiang et al. | 2015
- 8901
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Simultaneous detection of electronic structure changes from two elements of a bifunctional catalyst using wavelength-dispersive X-ray emission spectroscopy and in situ electrochemistryGul, Sheraz / Ng, Jia Wei Desmond / Alonso-Mori, Roberto / Kern, Jan / Sokaras, Dimostheni / Anzenberg, Eitan / Lassalle-Kaiser, Benedikt / Gorlin, Yelena / Weng, Tsu-Chien / Zwart, Petrus H. et al. | 2015
- 8913
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Properties of the liquid–vapor interface of acetone–methanol mixtures, as seen from computer simulation and ITIM surface analysisIdrissi, Abdenacer / Hantal, György / Jedlovszky, Pál et al. | 2015
- 8927
-
Theoretical investigation of thermodynamic stability and mobility of the intrinsic point defects in Ti3AC2 (A = Si, Al)Wang, Jiemin / Liu, Bin / Wang, Jingyang / Zhou, Yanchun et al. | 2015
- 8935
-
Hierarchical multi-scale simulations of adhesion at polymer–metal interfaces: dry and wet conditionsKacar, Gokhan / Peters, Elias A. J. F. / van der Ven, Leendert G. J. / de With, Gijsbertu et al. | 2015
- 8945
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Why vertically p-expanded imidazo[1,2-a]pyridines are weak fluorescence emitters: experimental and computational studiesBanasiewicz, M. / Deperasinska, I. / Makarewicz, A. / Firmansyah, D. / Gryko, D. / Kozankiewicz, B. et al. | 2015
- 8945
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Why vertically π-expanded imidazo[1,2-a]pyridines are weak fluorescence emitters: experimental and computational studiesBanasiewicz, Marzena / Deperasińska, Irena / Makarewicz, Artur / Firmansyah, Dikhi / Gryko, Daniel T. / Kozankiewicz, Bolesław et al. | 2015
- 8951
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Trends in the adsorption and reactivity of hydrogen on magnesium silicate nanoclustersOueslati, Ichraf / Kerkeni, Boutheïna / Bromley, Stefan T. et al. | 2015
- 8951
-
Trends in the adsorption and reactivity of hydrogen on magnesium silicate nanoclustersElectronic supplementary information (ESI) available. See DOI: 10.1039/c4cp05128aOueslati, Ichraf et al. | 2015
- 8964
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TiCl4-promoted condensation of methyl acetoacetate, isobutyraldehyde, and indole: a theoretical and experimental studyRenzetti, Andrea / Marrone, Alessandro / Gérard, Stéphane / Sapi, Jano / Nakazawa, Hiroshi / Re, Nazzareno / Fontana, Antonella et al. | 2015
- 8964
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TiCl4-promoted condensation of methyl acetoacetate, isobutyraldehyde, and indole: a theoretical and experimental studyElectronic supplementary information (ESI) available: Computational details, calculations of diastereomeric excess, experimental section, NMR spectra, and supplementary figures, charts, schemes, and tables. See DOI: 10.1039/c4cp05412aSapi, Janos et al. | 2015
- 8973
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Polaron stability in molecular semiconductors: theoretical insight into the impact of the temperature, electric field and the system dimensionalityRibeiro Junior, Luiz Antonio / Stafström, Sven et al. | 2015
- 8983
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The impact of steam on the electronic structure of the selective propane oxidation catalyst MoVTeNb oxide (orthorhombic M1 phase)Heine, Christian / Hävecker, Michael / Trunschke, Annette / Schlögl, Robert / Eichelbaum, Maik et al. | 2015
- 8994
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Band gap narrowing in nitrogen-doped La2Ti2O7 predicted by density-functional theory calculationsZhang, Junying / Dang, Wenqiang / Ao, Zhimin / Cushing, Scott K. / Wu, Nianqiang et al. | 2015
- 9049
-
New insights into phase distribution, phase composition and disorder in Y2(Zr,Sn)2O7 ceramics from NMR spectroscopyAshbrook, Sharon E. / Mitchell, Martin R. / Sneddon, Scott / Moran, Robert F. / de los Reyes, Massey / Lumpkin, Gregory R. / Whittle, Karl R. et al. | 2015
- 9060
-
Collision cross section measurements for biomolecules within a high-resolution FT-ICR cell: theoryGuo, Dan / Xin, Yi / Li, Dayu / Xu, Wei et al. | 2015
- 9074
-
Engineering of pyranose dehydrogenase for application to enzymatic anodes in biofuel cellsYakovleva, Maria E. / Gonaus, Christoph / Schropp, Katharina / ÓConghaile, Peter / Leech, Dónal / Peterbauer, Clemens K. / Gorton, Lo et al. | 2015
- 9082
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The microwave heating mechanism of N-(4-methoxybenzyliden)-4-butylaniline in liquid crystalline and isotropic phases as determined using in situ microwave irradiation NMR spectroscopyTasei, Yugo / Tanigawa, Fumikazu / Kawamura, Izuru / Fujito, Teruaki / Sato, Motoyasu / Naito, Akira et al. | 2015
- 9090
-
The propargylbenzene dimer: C–H⋯π assisted π–π stackingKundu, Aniket / Sen, Saumik / Patwari, G. Naresh et al. | 2015
- 9090
-
The propargylbenzene dimer: C-Hp assisted p-p stackingKundu, A. / Sen, S. / Patwari, G. N. et al. | 2015
- 9098
-
Oxygen vacancy assisted multiferroic property of Cu doped ZnO filmsLiu, Hongyan / Wang, Yonglin / Wu, Jianhua / Zhang, Guanli / Yan, Yue et al. | 2015
- 9106
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Does thermal treatment merely make a H2O-saturated Nafion membrane lose its absorbed water at high temperature?Feng, Kai / Hou, Lei / Tang, Beibei / Wu, Peiyi et al. | 2015
- 9116
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Tailoring the optical properties of lanthanide phosphors: prediction and characterization of the luminescence of Pr3+-doped LiYF4Electronic supplementary information (ESI) available: Numerical data for the multiplet energy levels given in Fig. 4 and 5 obtained for the [Xe]4f2 and [Xe]4f15d1 electron configurations of Pr3+ in LiYF4:Pr3+. See DOI: 10.1039/c4cp05148cRamanantoanina, Harry et al. | 2015
- 9116
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Tailoring the optical properties of lanthanide phosphors: prediction and characterization of the luminescence of Pr3+-doped LiYF4Ramanantoanina, Harry / Urland, Werner / Herden, Benjamin / Cimpoesu, Fanica / Daul, Claude et al. | 2015
- 9126
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Insights into the reaction mechanism of CO oxidative coupling to dimethyl oxalate over palladium: a combined DFT and IR studyLi, Qiaohong / Zhou, Zhangfeng / Chen, Ruiping / Sun, Baozhen / Qiao, Luyang / Yao, Yuangen / Wu, Kechen et al. | 2015
- 9135
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Microsolvation of LiBO2 in water: anion photoelectron spectroscopy and ab initio calculationsElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp00020cSong, Jian et al. | 2015
- 9135
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Microsolvation of LiBO2 in water: anion photoelectron spectroscopy and ab initio calculationsZeng, Zhen / Hou, Gao-Lei / Song, Jian / Feng, Gang / Xu, Hong-Guang / Zheng, Wei-Jun et al. | 2015
- 9148
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Response of a chemical wave to local pulse irradiation in the ruthenium-catalyzed Belousov–Zhabotinsky reactionNakata, Satoshi / Suzuki, Shogo / Ezaki, Takato / Kitahata, Hiroyuki / Nishi, Kei / Nishiura, Yasumasa et al. | 2015
- 9153
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Novel pnicogen bonding interactions with silylene as an electron donor: covalency, unusual substituent effects and new mechanismsZhuo, Hongying / Li, Qingzhong et al. | 2015
- 9161
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Achieving optimum carrier concentrations in p-doped SnS thermoelectricsBhattacharya, Sandip / Gunda, N. S. Harsha / Stern, Robin / Jacobs, Stéphane / Chmielowski, Radoslaw / Dennler, Gille / Madsen, Georg K. H. et al. | 2015
- 9167
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Aqueous self-assembly of a charged BODIPY amphiphile via nucleation–growth mechanismYang, Le / Fan, Gang / Ren, Xiangkui / Zhao, Lingyun / Wang, Jingkang / Chen, Zhijian et al. | 2015
- 9167
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Aqueous self-assembly of a charged BODIPY amphiphile via nucleation-growth mechanismElectronic supplementary information (ESI) available: Experimental and spectral data, TEM image. See DOI: 10.1039/c5cp00207aWang, Jingkang et al. | 2015
- 9173
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Excitation and quenching mechanisms in the near-UV photodissociation of CH3Br and CH3Cl adsorbed on D2O or CH3OH on Cu(110)Jensen, E. T. et al. | 2015
- 9186
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Sodium-ion diffusion mechanisms in the low cost high voltage cathode material Na2+δFe2−δ/2(SO4)3Wong, L. L. / Chen, H. M. / Adams, S. et al. | 2015
- 9186
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Sodium-ion diffusion mechanisms in the low cost high voltage cathode material Na2+dFe2-d/2(SO4)3Wong, L. L. / Chen, H. M. / Adams, S. et al. | 2015
- 9194
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Structural insights into the cubic–hexagonal phase transition kinetics of monoolein modulated by sucrose solutionsReese, Caleb W. / Strango, Zachariah I. / Dell, Zachary R. / Tristram-Nagle, Stephanie / Harper, Paul E. et al. | 2015
- 9205
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Observation of excited state proton transfer reactions in 2-phenylphenol and 2-phenyl-1-naphthol and formation of quinone methide speciesMa, Jiani / Zhang, Xiting / Basarić, Nikola / Wan, Peter / Phillips, David Lee et al. | 2015
- 9212
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The role of peroxyl radicals in polyester degradation – a mass spectrometric product and kinetic study using the distonic radical ion approachGervasoni, B. D. / Khairallah, G. N. / O'Hair, R. A. J. / Wille, U. et al. | 2015
- 9222
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A study of optical absorption of cysteine-capped CdSe nanoclusters using first-principles calculationsCui, Yingqi / Lou, Zhaoyang / Wang, Xinqin / Yu, Shengping / Yang, Mingli et al. | 2015
- 9231
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Reactive and unreactive pathways in a photochemical ring opening reaction from 2D femtosecond stimulated RamanValley, David T. / Hoffman, David P. / Mathies, Richard A. et al. | 2015
- 9241
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Energetics and structural evolution of Na–Ca exchanged zeolite A during heatingSun, H. / Wu, D. / Guo, X. / Navrotsky, A. et al. | 2015
- 9248
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The driving forces for twisted or planar intramolecular charge transferZhong, Cheng et al. | 2015
- 9258
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Activation of C-H and B-H bonds through agostic bonding: an ELF/QTAIM insightZins, Emilie-Laure et al. | 2015
- 9282
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Fine tunable aqueous solution synthesis of textured flexible SnS2 thin films and nanosheetsElectronic supplementary information (ESI) available: Experimental details on thin film synthesis, scotch tape test of the thin films, calculation of size of coherent scattering domains using XRD peak broadening, determination of PMMA thickness and details of XRR data fitting. See DOI: 10.1039/c4cp06018kJohnsen, Simon et al. | 2015
- 9282
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Fine tunable aqueous solution synthesis of textured flexible SnS2 thin films and nanosheetsNørby, Peter / Johnsen, Simon / Iversen, Bo Brummerstedt et al. | 2015
- 9288
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Thermodynamic and spectroscopic properties of oxygen on silver under an oxygen atmosphereJones, Travis E. / Rocha, Tulio C. R. / Knop-Gericke, Axel / Stampfl, Catherine / Schlögl, Robert / Piccinin, Simone et al. | 2015
- 9313
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Prospects and challenges of iron pyroelectrolysis in magnesium aluminosilicate melts near minimum liquidus temperatureFerreira, N. M. / Kovalevsky, A. V. / Mikhalev, S. M. / Costa, F. M. / Frade, J. R. et al. | 2015
- 9326
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The role of terahertz polariton absorption in the characterization of crystalline iron sulfate hydratesRuggiero, Michael T. / Bardon, Tiphaine / Strlič, Matija / Taday, Philip F. / Korter, Timothy M. et al. | 2015
- 9335
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Site preference of NH3-adsorption on Co, Pt and CoPt surfaces: the role of charge transfer, magnetism and strainBhattacharjee, S. / Gupta, K. / Jung, N. / Yoo, S. J. / Waghmare, U. V. / Lee, S. C. et al. | 2015
- 9341
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Structures, electronic properties and stability phase diagrams for copper(i/ii) bromide surfacesAltarawneh, Mohammednoor / Marashdeh, Ali / Dlugogorski, Bogdan Z. et al. | 2015
- 9352
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Lithium-cyclo-difluoromethane-1,1-bis(sulfonyl)imide as a stabilizing electrolyte additive for improved high voltage applications in lithium-ion batteriesMurmann, Patrick / Streipert, Benjamin / Kloepsch, Richard / Ignatiev, Nikolai / Sartori, Peter / Winter, Martin / Cekic-Laskovic, Isidora et al. | 2015
- 9359
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Investigation of electron density changes at the onset of a chemical reaction using the state-specific dual descriptor from conceptual density functional theoryDe Proft, Frank / Forquet, Valérian / Ourri, Benjamin / Chermette, Henry / Geerlings, Paul / Morell, Christophe et al. | 2015
- 9369
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Use of silane-functionalized graphene oxide in organic photovoltaic cells and organic light-emitting diodesLee, Chang Yeong / Le, Quyet Van / Kim, Cheolmin / Kim, Soo Young et al. | 2015
- 9375
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Capacitance spectroscopy and density functional theoryElectronic supplementary information (ESI) available. See DOI: 10.1039/c4cp06015fBueno, Paulo R et al. | 2015
- 9375
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Capacitance spectroscopy and density functional theoryBueno, Paulo R. / Feliciano, Gustavo T. / Davis, Jason J. et al. | 2015
- 9383
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Liquid phase exfoliation and crumpling of inorganic nanosheetsBari, Rozana / Parviz, Dorsa / Khabaz, Fardin / Klaassen, Christopher D. / Metzler, Shane D. / Hansen, Matthew J. / Khare, Rajesh / Green, Micah J. et al. | 2015
- 9394
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Structural and electronic properties of organo-halide hybrid perovskites from ab initio molecular dynamicsQuarti, Claudio / Mosconi, Edoardo / De Angelis, Filippo et al. | 2015
- 9410
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Influence of hybrid nano-filler on the crystallization behaviour and interfacial interaction in polyamide 6 based hybrid nano-compositesSreekanth, M. S. / Panwar, Ajay S. / Pötschke, Petra / Bhattacharyya, Arup R. et al. | 2015
- 9429
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Inhomogeneity of the amorphous solid water dangling bondsCoussan, Stéphane / Roubin, Pascale / Noble, Jennifer Anna et al. | 2015
- 9436
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Dissociative dynamics of O2 on Ag(110)Lončarić, Ivor / Alducin, M. / Juaristi, J. I. et al. | 2015
- 9436
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Dissociative dynamics of O2 on Ag(110)Electronic supplementary information (ESI) available. See DOI: 10.1039/c4cp05900jJuaristi, J. I et al. | 2015
- 9446
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Poly(norepinephrine) as a functional bio-interface for neuronal differentiation on electrospun fibersTaskin, Mehmet Berat / Xu, Ruodan / Zhao, Huiling / Wang, Xueqin / Dong, Mingdong / Besenbacher, Flemming / Chen, Menglin et al. | 2015
- 9446
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Poly(norepinephrine) as a functional bio-interface for neuronal differentiation on electrospun fibersElectronic supplementary information (ESI) available: TEM of pDA coated fibers, CA and AFM measurements. See DOI: 10.1039/c5cp00413fBesenbacher, Flemming et al. | 2015
- 9454
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Structural, elastic and vibrational properties of nanocrystalline lutetium gallium garnet under high pressureMonteseguro, V. / Rodríguez-Hernández, P. / Ortiz, H. M. / Venkatramu, V. / Manjón, F. J. / Jayasankar, C. K. / Lavín, V. / Muñoz, A. et al. | 2015
- 9465
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Solvent response to fluorine-atom reaction dynamics in liquid acetonitrileDunning, G. T. / Murdock, D. / Greetham, G. M. / Clark, I. P. / Orr-Ewing, A. J. et al. | 2015
- 9471
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Qualifying label components for effective biosensing using advanced high-throughput SEIRA methodologyHornemann, Andrea / Eichert, Diane / Flemig, Sabine / Ulm, Gerhard / Beckhoff, Burkhard et al. | 2015
- 9480
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Thermodynamically neutral Kubas-type hydrogen storage using amorphous Cr(iii) alkyl hydride gelsMorris, Leah / Trudeau, Michel L. / Reed, Daniel / Book, David / Antonelli, David M. et al. | 2015
- 9488
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The modification of ferroelectric LiNbO3(0001) surfaces using chromium oxide thin filmsHerdiech, M. W. / Zhu, X. / Morales-Acosta, M. D. / Walker, F. J. / Altman, E. I. et al. | 2015
- 9499
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The dielectric study of insulin-loaded reverse hexagonal (HII) liquid crystalsMishraki-Berkowitz, T. / Ben Ishai, P. / Aserin, A. / Feldman, Yu. / Garti, N. et al. | 2015
- 9509
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A molecular dynamics study of model SI clathrate hydrates: the effect of guest size and guest–water interaction on decomposition kineticsDas, Subhadip / Baghel, Vikesh Singh / Roy, Sudip / Kumar, Rajnish et al. | 2015
- 9519
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pH-Assisted control over the binding and relocation of an acridine guest between a macrocyclic nanocarrier and natural DNASayed, Mhejabeen / Pal, Harida et al. | 2015
- 9519
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pH-Assisted control over the binding and relocation of an acridine guest between a macrocyclic nanocarrier and natural DNAElectronic supplementary information (ESI) available: See DOI: 10.1039/c4cp05335dSayed, Mhejabeen et al. | 2015
- 9533
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Strong second harmonic generation in SiC, ZnO, GaN two-dimensional hexagonal crystals from first-principles many-body calculationsAttaccalite, C. / Nguer, A. / Cannuccia, E. / Grüning, M. et al. | 2015
- 9541
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Elucidating the enhancement in optical properties of low band gap polymers by tuning the structure of alkyl side chainsLu, Jing / Yao, Yao / Shenai, Prathamesh M. / Chen, Lipeng / Zhao, Yang et al. | 2015
- 9552
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Interaction of gas phase oxalic acid with ammonia and its atmospheric implicationsPeng, Xiu-Qiu / Liu, Yi-Rong / Huang, Teng / Jiang, Shuai / Huang, Wei et al. | 2015
- 9564
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Mechanistic aspects of the gas-phase coupling of thioanisole and chlorobenzene to dibenzothiophene catalyzed by atomic Ho+Dedicated to Professor R. N. Zare, Stanford University, on the occasion of his 75th birthday.Electronic supplementary information (ESI) available: Experimental & computational details, and figures. See DOI: 10.1039/c5cp01038aZhou, Shaodong et al. | 2015
- 9564
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Mechanistic aspects of the gas-phase coupling of thioanisole and chlorobenzene to dibenzothiophene catalyzed by atomic Ho+Zhou, Shaodong / Schlangen, Maria / Schwarz, Helmut et al. | 2015
- 9569
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Correction: Control of selectivity in allylic alcohol oxidation on gold surfaces: the role of oxygen adatoms and hydroxyl speciesMullen, Gregory M. / Zhang, Liang / Evans, Edward J. / Yan, Ting / Henkelman, Graeme / Mullins, C. Buddie et al. | 2015
- 9571
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Back cover| 2015
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Structural and electronic properties of organo-halide hybrid perovskites from ab initio molecular dynamicsElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp00599jQuarti, Claudio et al. | 2015
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Band gap narrowing in nitrogen-doped La2Ti2O7 predicted by density-functional theory calculationsElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp00157aWu, Nianqiang et al. | 2015
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Why vertically π-expanded imidazo[1,2-a]pyridines are weak fluorescence emitters: experimental and computational studiesElectronic supplementary information (ESI) available: Details of DFT calculations, fluorescence decay curves, the simulated phosphorescence spectrum and graphical presentation of main vibrations. See DOI: 10.1039/c5cp00216hFirmansyah, Dikhi et al. | 2015
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Facile preparation and enhanced microwave absorption properties of core-shell composite spheres composited of Ni cores and TiO2 shellsElectronic supplementary information (ESI) available. See DOI: 10.1039/c4cp05632aFan, Bingbing et al. | 2015
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Intramolecular charge transfer character in tetrathiafulvalene-annulated porphyrinoids: effects of core modification and protonationElectronic supplementary information (ESI) available: Supporting figures and schemes. See DOI: 10.1039/c4cp05385kLee, Chang-Hee et al. | 2015