Lattice dynamics of the tin sulphides SnS2, SnS and Sn2S3: vibrational spectra and thermal transportElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01680h (English)
- New search for: Skelton, Jonathan M
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Physical chemistry, chemical physics
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19
, 19
; 12452-12465
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2017
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ISSN:
- Article (Journal) / Print
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Title:Lattice dynamics of the tin sulphides SnS2, SnS and Sn2S3: vibrational spectra and thermal transportElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01680h
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Contributors:Skelton, Jonathan M ( author ) / Burton, Lee A / Jackson, Adam J / Oba, Fumiyasu / Parker, Stephen C / Walsh, Aron
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Published in:Physical chemistry, chemical physics ; 19, 19 ; 12452-12465
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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:2017
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DOI:
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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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Table of contents – Volume 19, Issue 19
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.
- 122
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The role of sulfur oxidation in controlling the electronic properties of sulfur-containing host molecules for phosphorescent organic light-emitting diodesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp00828gVarathan, E et al. | 2017
- 1182
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Chemodynamics of metal ion complexation by charged nanoparticles: a dimensionless rationale for soft, core-shell and hard particle typesDuval, Jérôme F. L et al. | 2017
- 11920
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Thermal behaviour of LixMeO2 (Me = Co or Ni + Mn + Co) cathode materialsGotcu, Petronela / Pfleging, Wilhelm / Smyrek, Peter / Seifert, Hans J. et al. | 2017
- 1194
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Structural implications on the excitation dynamics of fluorescent 3H-indolium cationsElectronic supplementary information (ESI) available: Synthesis; crystallographic data; computational data; spectroscopic data. CCDC 1536331 and 1536332. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c7cp01841jThapaliya, Ek Raj et al. | 2017
- 11960
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An approximate full-dimensional quantum dynamics study of the mode specificity in the dissociative chemisorption of D2O on rigid Cu(111)Liu, Tianhui / Fu, Bina / Zhang, Dong H. et al. | 2017
- 1213
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Sugar-peptidic bond interactions: spectroscopic characterization of a model systemElectronic supplementary information (ESI) available: Complete set of all the structures, energetics and IR spectra. See DOI: 10.1039/c7cp00615bCamiruaga, Ander et al. | 2017
- 1217
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Investigating anomalous thermal expansion of copper halides by inelastic neutron scattering and ab initio phonon calculationsPACS: 78.70.Nx, 63.20.-e, 65.40.-b, 63.20.dkGopakumar, Abhijith M et al. | 2017
- 12022
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Dielectric functions and critical points of crystalline WS2 ultrathin films with tunable thicknessLi, Da-Hai / Zheng, Hua / Wang, Zi-Yi / Zhang, Rong-Jun / Zhang, Hao / Zheng, Yu-Xiang / Wang, Song-You / Zhang, David Wei / Chen, Liang-Yao et al. | 2017
- 1231
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The effect of pressure on the crystallization of rapidly supercooled zirconium meltsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp00865aZhang, Haitao et al. | 2017
- 12032
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Hydrogen purification performance of a nanoporous hexagonal boron nitride membrane: molecular dynamics and first-principle simulationsDarvish Ganji, Masoud / Dodangeh, Razieh et al. | 2017
- 1245
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A kinetic model of water adsorption, clustering and dissociation on the Fe3S4{001} surfaceElectronic supplementary information (ESI) available: Adsorption geometries, complete information regarding the micro-kinetic simulation and interpolated energies. See DOI: 10.1039/c6cp07371aRoldan, Alberto et al. | 2017
- 1247
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Crystal growth: an anisotropic mass transfer process at the interfaceElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01112aSun, Congting et al. | 2017
- 1248
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A density functional theory study on the thermodynamic and dynamic properties of anthraquinone analogue cathode materials for rechargeable lithium ion batteriesElectronic supplementary information (ESI) available: Full names and abbreviations of the molecules studied; test of reliability of theoretical method; Pourbaix diagram of PPD; ESP plots of AQ-Li and AQ-Li2; NBO and ESP charges; calculated λi, λETo, and λITo for AQ and its derivatives. See DOI: 10.1039/c7cp01203aYang, Shu-Jing et al. | 2017
- 12490
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Dynamical regimes of four oscillators with excitatory pulse couplingSafonov, Dmitry A. / Klinshov, Vladimir V. / Vanag, Vladimir K. et al. | 2017
- 1252
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Photoelectrochemical water reduction over wide gap (Ag,Cu)(In,Ga)S2 thin film photocathodesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01348eSeptina, Wilman et al. | 2017
- 12056
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Atomistic modeling to investigate the favored composition for metallic glass formation in the Ca–Mg–Ni ternary systemZhao, S. / Li, J. H. / An, S. M. / Li, S. N. / Liu, B. X. et al. | 2017
- 1259
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Excitation wavelength dependence of the photoluminescence quantum yield and decay behavior of CdSe/CdS quantum dot/quantum rods with different aspect ratiosElectronic supplementary information (ESI) available: TEM images of the cores and QDQR series A and B (Fig. S1), decay curves of QDQR series A and B at different λexc (Fig. S2 and S3, respectively), single decay time components obtained from the multi-exponential fits (Table S1) and intensity-averaged decay times of QDQR series A and B at different λexc (Table S2). See DOI: 10.1039/c7cp02142aGeißler, D et al. | 2017
- 1264
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Influence of high energy electron irradiation on the network structure of gelatin hydrogels as investigated by small-angle X-ray scattering (SAXS)Electronic supplementary information (ESI) available. See DOI: 10.1039/c7cp00195aWisotzki, Emilia I et al. | 2017
- 1275
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How does substitution affect the unimolecular reaction rates of Criegee intermediates?Electronic supplementary information (ESI) available: Excited states along intrinsic reaction path of CH2OO thermal decomposition, schematics for the internal rotation of CH2CHCHOO, the symmetry number of the reaction paths, the geometry parameters, and the details of reaction rate coefficients. See DOI: 10.1039/c7cp01091eYin, Cangtao et al. | 2017
- 1285
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The effect of ligand-ligand interactions on the formation of photoluminescent gold nanoclusters embedded in Au(i)-thiolate supramoleculesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01915gChang, Hsiang-Yu et al. | 2017
- 11713
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Front cover| 2017
- 11714
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Inside front cover| 2017
- 11715
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Contents list| 2017
- 11738
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High-resolution FTIR spectroscopy of trisulfane HSSSH: a candidate for detecting parity violation in chiral moleculesElectronic supplementary information (ESI) available: Linelists of transitions assigned are included. See DOI: 10.1039/c7cp01139cAlbert, S et al. | 2017
- 11738
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High-resolution FTIR spectroscopy of trisulfane HSSSH: a candidate for detecting parity violation in chiral moleculesAlbert, S. / Bolotova, I. / Chen, Z. / Fábri, C. / Quack, M. / Seyfang, G. / Zindel, D. et al. | 2017
- 11744
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On exo-cyclic aromaticityGoswami, Tamal / Homray, Manoswita / Paul, Satadal / Bhattacharya, Debojit / Misra, Anirban et al. | 2017
- 11744
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On exo-cyclic aromaticityElectronic supplementary information (ESI) available: Experimental procedures. See DOI: 10.1039/c7cp02031gGoswami, Tamal et al. | 2017
- 11748
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Binary twinned-icosahedral [B21H18]− interacts with cyclodextrins as a precedent for its complexation with other organic motifsElectronic supplementary information (ESI) available: Experimental and computational details, ESI FT-ICR spectrum of KB21H18 (Fig. S1) and binary complexes within overall KB21H18 + CD supramolecular complexes (Fig. S2-S5) as well as a table that summarizes interaction energies (Table S1). See DOI: 10.1039/c7cp01074eEyrilmez, Saltuk M et al. | 2017
- 11748
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Binary twinned-icosahedral [B21H18]− interacts with cyclodextrins as a precedent for its complexation with other organic motifsEyrilmez, Saltuk M. / Bernhardt, Eduard / Dávalos, Juan Z. / Lepšík, Martin / Hobza, Pavel / Assaf, Khaleel I. / Nau, Werner M. / Holub, Josef / Oliva-Enrich, Josep M. / Fanfrlík, Jindřich et al. | 2017
- 11753
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Electron-triggered chemistry in HNO3/H2O complexesLengyel, Jozef / Ončák, Milan / Fedor, Juraj / Kočišek, Jaroslav / Pysanenko, Andriy / Beyer, Martin K. / Fárník, Michal et al. | 2017
- 11753
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Electron-triggered chemistry in HNO3/H2O complexesElectronic supplementary information (ESI) available: Mass spectrum from electron ionization of H2O/HNO3 complexes, benchmark calculations, and the calculated cluster structures. See DOI: 10.1039/c7cp01205eLengyel, Jozef et al. | 2017
- 11759
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Protocol for disentangling the thermally activated contribution to the tunneling-assisted charge transport. Analytical results and experimental relevanceBâldea, Ioan et al. | 2017
- 11771
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Modulation of the electronic and mechanical properties of phagraphene via hydrogenation and fluorinationWu, Donghai / Wang, Shuaiwei / Yuan, Jinyun / Yang, Baocheng / Chen, Houyang et al. | 2017
- 11771
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Modulation of the electronic and mechanical properties of phagraphene via hydrogenation and fluorinationElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp08621gWu, Donghai et al. | 2017
- 11778
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Thermal mismatch strain induced disorder of Y2Mo3O12 and its effect on thermal expansion of Y2Mo3O12/Al compositesZhou, Chang / Zhang, Qiang / Liu, Saiyue / Luo, Bingcheng / Yi, Eongyu / Tian, Enke / Li, Guowu / Li, Longtu / Wu, Gaohui et al. | 2017
- 11786
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Well incorporation of carbon nanodots with silicon nanowire arrays featuring excellent photocatalytic performancesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01674cChen, Chia-Yun et al. | 2017
- 11786
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Well incorporation of carbon nanodots with silicon nanowire arrays featuring excellent photocatalytic performancesChen, Chia-Yun / Hsiao, Po-Hsuan / Wei, Ta-Cheng / Chen, Ting-Chen / Tang, Chien-Hsin et al. | 2017
- 11793
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NMR of molecular endofullerenes dissolved in a nematic liquid crystalKouřil, Karel / Wickens, Christopher / Meier, Benno / Alom, Shamim / Gräsvik, John / Whitby, Richard J. / Levitt, Malcolm H. et al. | 2017
- 11816
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Charge transfer quantification in a SnOx/CuPc semiconductor heterostructure: investigation of buried interface energy structure by photoelectron spectroscopiesKrzywiecki, Maciej / Grządziel, Lucyna / Sarfraz, Adnan / Erbe, Andrea et al. | 2017
- 11825
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Covering the optical spectrum through collective rare-earth doping of NaGdF4 nanoparticles: 806 and 980 nm excitation routesElectronic supplementary information (ESI) available: Detailed description of the nanoparticle synthesis, transfer to water, complex formation with chlorin e6, structural and optical characterization; XRD and size distribution data; FTIR analysis of oleate-capped RENPs, PEG-DOPE modified aqRENPs and PEG-DOPE alone; water heating under 806 and 980 nm laser irradiation. See DOI: 10.1039/c7cp01167aSkripka, A et al. | 2017
- 11825
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Covering the optical spectrum through collective rare-earth doping of NaGdF4 nanoparticles: 806 and 980 nm excitation routesSkripka, A. / Marin, R. / Benayas, A. / Canton, P. / Hemmer, E. / Vetrone, F. et al. | 2017
- 11835
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An overview of the performance of the COSMO-RS approach in predicting the activity coefficients of molecular solutes in ionic liquids and derived properties at infinite dilutionPaduszyński, Kamil et al. | 2017
- 11851
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Water structuring above solutes with planar hydrophobic surfacesSchnupf, Udo / Brady, John W. et al. | 2017
- 11851
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Water structuring above solutes with planar hydrophobic surfacesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp00179gSchnupf, Udo et al. | 2017
- 11864
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Bipolar resistive switching with negative differential resistance effect in a Cu/BaTiO3/Ag deviceElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01461aWei, L. J et al. | 2017
- 11864
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Bipolar resistive switching with negative differential resistance effect in a Cu/BaTiO3/Ag deviceWei, L. J. / Yuan, Y. / Wang, J. / Tu, H. Q. / Gao, Y. / You, B. / Du, J. et al. | 2017
- 11869
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Unexpected proton mobility in the bulk phase of cholinium-based ionic liquids: new insights from theoretical calculationsCampetella, Marco / Montagna, Maria / Gontrani, Lorenzo / Scarpellini, Eleonora / Bodo, Enrico et al. | 2017
- 11881
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Influence of charged defects on the interfacial bonding strength of tantalum- and silver-doped nanograined TiO2Azadmanjiri, Jalal / Wang, Jame / Berndt, Christopher C. / Kapoor, Ajay / Zhu, De Ming / Ang, Andrew S. M. / Srivastava, Vijay K. et al. | 2017
- 11892
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Solution behaviour of poly(N-isopropylacrylamide) stereoisomers in water: a molecular dynamics simulation studyParadossi, G. / Chiessi, E. et al. | 2017
- 11904
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Structural implications on the excitation dynamics of fluorescent 3H-indolium cationsThapaliya, Ek Raj / Garcia-Amorós, Jaume / Nonell, Santi / Captain, Burjor / Raymo, Françisco M. et al. | 2017
- 11914
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Temporal viscosity modulations driven by a pH sensitive polymer coupled to a pH-changing chemical reactionEscala, D. M. / Muñuzuri, A. P. / De Wit, A. / Carballido-Landeira, J. et al. | 2017
- 11914
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Temporal viscosity modulations driven by a pH sensitive polymer coupled to a pH-changing chemical reactionElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp00426eEscala, D. M et al. | 2017
- 11931
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Structure of liquid water – a dynamical mixture of tetrahedral and ‘ring-and-chain’ like structuresLiu, Jinfeng / He, Xiao / Zhang, John Z. H. et al. | 2017
- 11931
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Structure of liquid water - a dynamical mixture of tetrahedral and 'ring-and-chain' like structuresElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp00667eLiu, Jinfeng et al. | 2017
- 11937
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Dehydrogenation induced inhibition of intramolecular charge transfer in substituted pyrazoline analoguesKundu, Pronab / Banerjee, Dipanwita / Maiti, Gourhari / Chattopadhyay, Nitin et al. | 2017
- 11947
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Effect of chemical structure of S-nitrosothiols on nitric oxide release mediated by the copper sites of a metal organic framework based environmentTaylor-Edinbyrd, Kiara / Li, Tanping / Kumar, Revati et al. | 2017
- 11947
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Effect of chemical structure of S-nitrosothiols on nitric oxide release mediated by the copper sites of a metal organic framework based environmentElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01704aTaylor-Edinbyrd, Kiara et al. | 2017
- 11968
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DFT-D3 study of H2 and N2 chemisorption over cobalt promoted Ta3N5-(100), (010) and (001) surfacesZeinalipour-Yazdi, Constantinos D. / Hargreaves, Justin S. J. / Laassiri, Said / Catlow, C. Richard A. et al. | 2017
- 11975
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Defect induced ferromagnetism in MgO and its exceptional enhancement upon thermal annealing: a case of transformation of various defect statesPathak, N. / Gupta, S. / Prajapat, C. L. / Sharma, S. K. / Ghosh, P. S. / Kanrar, B. / Pujari, P. K. / Kadam, R. M. et al. | 2017
- 11975
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Defect induced ferromagnetism in MgO and its exceptional enhancement upon thermal annealing: a case of transformation of various defect statesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01776fPathak, Nimai et al. | 2017
- 11990
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Assessing the predictability of anharmonic vibrational modes at the example of hydroxyl groups – ad hoc construction of localised modes and the influence of structural solute–solvent motifsSchuler, Manuel J. / Hofer, Thomas S. / Huck, Christian W. et al. | 2017
- 12002
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The role of sulfur oxidation in controlling the electronic properties of sulfur-containing host molecules for phosphorescent organic light-emitting diodesVarathan, E. / Subramanian, V. et al. | 2017
- 12013
-
Sugar–peptidic bond interactions: spectroscopic characterization of a model systemCamiruaga, Ander / Usabiaga, Imanol / Insausti, Aran / León, Iker / Fernández, José A. et al. | 2017
- 12045
-
A kinetic model of water adsorption, clustering and dissociation on the Fe3S4{001} surfaceRoldan, Alberto / de Leeuw, Nora H. et al. | 2017
- 12064
-
Influence of high energy electron irradiation on the network structure of gelatin hydrogels as investigated by small-angle X-ray scattering (SAXS)Wisotzki, Emilia I. / Tempesti, Paolo / Fratini, Emiliano / Mayr, Stefan G. et al. | 2017
- 12075
-
How does substitution affect the unimolecular reaction rates of Criegee intermediates?Yin, Cangtao / Takahashi, Kaito et al. | 2017
- 12085
-
The effect of ligand–ligand interactions on the formation of photoluminescent gold nanoclusters embedded in Au(i)–thiolate supramoleculesChang, Hsiang-Yu / Tseng, Yu-Ting / Yuan, Zhiqin / Chou, Hung-Lung / Chen, Ching-Hsiang / Hwang, Bing-Joe / Tsai, Meng-Che / Chang, Huan-Tsung / Huang, Chih-Ching et al. | 2017
- 12094
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Multi-state nonadiabatic deactivation mechanism of coumarin revealed by ab initio on-the-fly trajectory surface hopping dynamic simulationGan, Yanzhen / Yue, Ling / Guo, Xugeng / Zhu, Chaoyuan / Cao, Zexing et al. | 2017
- 12107
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Investigating anomalous thermal expansion of copper halides by inelastic neutron scattering and ab initio phonon calculationsGopakumar, Abhijith M. / Gupta, M. K. / Mittal, R. / Rols, S. / Chaplot, S. L. et al. | 2017
- 12117
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Identification of the smallest peptide with a zwitterion as the global minimum: a first-principles study on arginine-containing peptidesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01380aLi, Hongbao et al. | 2017
- 12117
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Identification of the smallest peptide with a zwitterion as the global minimum: a first-principles study on arginine-containing peptidesLi, Hongbao / Jiang, Jun / Luo, Yi et al. | 2017
- 12127
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Doping of nematic cyanobiphenyl liquid crystals with mesogen-hybridized magnetic nanoparticlesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01438dAppel, Ingo et al. | 2017
- 12127
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Doping of nematic cyanobiphenyl liquid crystals with mesogen-hybridized magnetic nanoparticlesAppel, Ingo / Nádasi, Hajnalka / Reitz, Christian / Sebastián, Nerea / Hahn, Horst / Eremin, Alexey / Stannarius, Ralf / Behrens, Silke S. et al. | 2017
- 12136
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Determination of the diffusion coefficient of hydrogen ion in hydrogelsSchuszter, Gábor / Gehér-Herczegh, Tünde / Szűcs, Árpád / Tóth, Ágota / Horváth, Dezső et al. | 2017
- 12136
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Determination of the diffusion coefficient of hydrogen ion in hydrogelsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp00986kSchuszter, Gábor et al. | 2017
- 12144
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Plasma treatment effect on polymer buried interfacial structure and propertyUlrich, Nathan W. / Andre, John / Williamson, Jaimal / Lee, Kang-Wook / Chen, Zhan et al. | 2017
- 12144
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Plasma treatment effect on polymer buried interfacial structure and propertyElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp00567aUlrich, Nathan W et al. | 2017
- 12156
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The effect of K+ cations on the phase transitions, and structural, dielectric and luminescence properties of [cat][K0.5Cr0.5(HCOO)3], where cat is protonated dimethylamine or ethylaminePtak, Maciej / Gągor, Anna / Sieradzki, Adam / Bondzior, Bartosz / Dereń, Przemysław / Ciupa, Aneta / Trzebiatowska, M. / Mączka, Mirosław et al. | 2017
- 12156
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The effect of K+ cations on the phase transitions, and structural, dielectric and luminescence properties of [cat][K0.5Cr0.5(HCOO)3], where cat is protonated dimethylamine or ethylamineElectronic supplementary information (ESI) available: Fig. S1-S15: powder X-ray diffraction, DSC curves, detailed Raman and IR spectra at room temperature, temperature-dependent IR and Raman spectra, temperature dependencies of wavenumbers and FWHMs of selected Raman and IR bands, geometrical parameters of MIO6 and MIIIO6 octahedra, and emission spectrum of EtAKCr at 300 K. Tables S1-S5: crystal data and refinement results, selected geometric parameters for structure refinement, Raman and IR wavenumbers at 300 and 80 K together with assignment, and lines observed in emission spectra at 10 K. CCDC 1520954-1520956. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c7cp01336aPtak, Maciej et al. | 2017
- 12167
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Modulating the electronic structure of lanthanum manganite by ruthenium doping for enhanced photocatalytic water oxidationPatra, Anindya Sundar / Gogoi, Gaurangi / Sahu, Ranjan Kumar / Qureshi, Mohammad et al. | 2017
- 12167
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Modulating the electronic structure of lanthanum manganite by ruthenium doping for enhanced photocatalytic water oxidationElectronic supplementary information (ESI) available: Structural parameters obtained by Rietveld refinement of the powder X-ray diffraction data of LaMn1−xRuxO3 (x = 0.0-0.4) catalysts, XPS spectra of LaMn0.7Ru0.3O3 [A] Mn 3s, [B] LaMnO3 Mn 3s, [C] LaMnO3 O 1s core levels and [D] LaMnO3 survey scan, diffuse reflectance spectra, EDX mapping of LaMn0.7Ru0.3O3 and LaMnO3, calculation of band positions of LaMn1−xRuxO3 (x = 0.0-0.4) catalysts and standard deviation and the error chart of the oxygen production of LaMn1−xRuxO3 (x = 0.0-0.4). See DOI: 10.1039/c7cp01444aPatra, Anindya Sundar et al. | 2017
- 12175
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Determination of paramagnetic concentrations inside a diamagnetic matrix using solid-state NMRMaron, Sébastien / Ollier, Nadège / Gacoin, Thierry / Dantelle, Géraldine et al. | 2017
- 12175
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Determination of paramagnetic concentrations inside a diamagnetic matrix using solid-state NMRElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp00451fMaron, Sébastien et al. | 2017
- 12185
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Excited-state E → Z photoisomerization mechanism unveiled by ab initio nonadiabatic molecular dynamics simulation for hemithioindigo–hemistilbeneYang, Meihong / Huo, Chunyan / Li, Anyang / Lei, Yibo / Yu, Le / Zhu, Chaoyuan et al. | 2017
- 12185
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Excited-state E → Z photoisomerization mechanism unveiled by ab initio nonadiabatic molecular dynamics simulation for hemithioindigo-hemistilbeneElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp00102aYang, Meihong et al. | 2017
- 12199
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Back-exchange: a novel approach to quantifying oxygen diffusion and surface exchange in ambient atmospheresCooper, Samuel J. / Niania, Mathew / Hoffmann, Franca / Kilner, John A. et al. | 2017
- 12206
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Role of grain size on redox induced compositional stresses in Pr doped ceria thin filmsSheth, Jay / Chen, Di / Tuller, Harry L. / Misture, Scott T. / Bishop, Sean R. / Sheldon, Brian W. et al. | 2017
- 12221
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Tunnelling and barrier-less motions in the 2-fluoroethanol–water complex: a rotational spectroscopic and ab initio studyHuang, Wenyuan / Thomas, Javix / Jäger, Wolfgang / Xu, Yunjie et al. | 2017
- 12221
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Tunnelling and barrier-less motions in the 2-fluoroethanol-water complex: a rotational spectroscopic and ab initio studyElectronic supplementary information (ESI) available: B3LYP-D3BJ calculated energies and constants of 2-FE H2O, relative energies of I, II, and the transition state of OH wagging, NCI and QTAIM plots of 2-FE, observed rotational transition frequencies, completion of ref. 30. See DOI: 10.1039/c7cp01666bHuang, Wenyuan et al. | 2017
- 12229
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The behavior of a paramagnetic system in electric and magnetic fields as exemplified by revisiting Li@B10H14Dedicated to the memory of Professor Paul von Ragué Schleyer.Electronic supplementary information (ESI) available: Dipole moments, polarizability and first hyperpolarizability (all components) of Li@B10H14, conformer A, are provided in Table S1 and Table S2 offers the same computed observables for the conformer B. Table S3 reports Cartesian coordinates of Li@B10H14, conformers A-F. See DOI: 10.1039/c7cp00658fMedved', Miroslav et al. | 2017
- 12229
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The behavior of a paramagnetic system in electric and magnetic fields as exemplified by revisiting Li@B10H14Medved', Miroslav / Demissie, Taye B. / McKee, Michael L. / Hnyk, Drahomír et al. | 2017
- 12237
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A sensitive fluorescent probe for the polar solvation dynamics at protein–surfactant interfacesSingh, Priya / Choudhury, Susobhan / Singha, Subhankar / Jun, Yongwoong / Chakraborty, Sandipan / Sengupta, Jhimli / Das, Ranjan / Ahn, Kyo-Han / Pal, Samir Kumar et al. | 2017
- 12237
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A sensitive fluorescent probe for the polar solvation dynamics at protein-surfactant interfacesElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp08804jSingh, Priya et al. | 2017
- 12246
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Potassium adsorption behavior on hcp cobalt as model systems for the Fischer–Tropsch synthesis: a density functional theory studyChen, Qingjun / Svenum, Ingeborg-Helene / Qi, Yanying / Gavrilovic, Ljubisa / Chen, De / Holmen, Ander / Blekkan, Edd A. et al. | 2017
- 12246
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Potassium adsorption behavior on hcp cobalt as model systems for the Fischer-Tropsch synthesis: a density functional theory studyElectronic supplementary information (ESI) available: Three additional figures (Fig. S1-S3), one table (Table S1), and entropy and zero-point energy calculation methods (Part 1). See DOI: 10.1039/c7cp00620aChen, Qingjun et al. | 2017
- 12255
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Defect-promoted photo-electrochemical performance enhancement of orange-luminescent ZnO nanorod-arraysElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01606aKegel, Jan et al. | 2017
- 12255
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Defect-promoted photo-electrochemical performance enhancement of orange-luminescent ZnO nanorod-arraysKegel, Jan / Laffir, Fathima / Povey, Ian M. / Pemble, Martyn E. et al. | 2017
- 12269
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Interactions of ionic liquids and surfaces of graphene related nanoparticles under high pressuresChang, Hai-Chou / Hsu, Ding-Tsai et al. | 2017
- 12269
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Interactions of ionic liquids and surfaces of graphene related nanoparticles under high pressuresElectronic supplementary information (ESI) available: Fig. S1 and S2. See DOI: 10.1039/c7cp00978jChang, Hai-Chou et al. | 2017
- 12276
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Investigation of surface energies in spin crossover nanomaterials: the role of surface relaxationsMikolasek, Mirko / Nicolazzi, William / Terki, Férial / Molnár, Gábor / Bousseksou, Azzedine et al. | 2017
- 12282
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Observation of short range ferromagnetic interactions and magnetocaloric effect in cobalt substituted Gd5Si2Ge2Uthaman, Bhagya / Manju, P. / Thomas, Senoy / Jaiswal Nagar, Deepshikha / Suresh, K. G. / Varma, Manoj Raama et al. | 2017
- 12282
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Observation of short range ferromagnetic interactions and magnetocaloric effect in cobalt substituted Gd5Si2Ge2Electronic supplementary information (ESI) available. See DOI: 10.1039/c7cp00849jUthaman, Bhagya et al. | 2017
- 12296
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Vapour–liquid interfacial properties of square-well chains from density functional theory and Monte Carlo simulationMartínez-Ruiz, Francisco José / Blas, Felipe J. / Moreno-Ventas Bravo, A. Ignacio / Míguez, José Manuel / MacDowell, Luis G. et al. | 2017
- 12310
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The effect of pressure on the crystallization of rapidly supercooled zirconium meltsZhang, Haitao / Mo, Yunfei / Tian, Zean / Liu, Rangsu / Zhou, Lili / Hou, Zhaoyang et al. | 2017
- 12321
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Ab initio assessment of Bi1−xRExCuOS (RE = La, Gd, Y, Lu) solid solutions as a semiconductor for photochemical water splittingLardhi, Sheikha / Curutchet, Antton / Cavallo, Luigi / Harb, Moussab / Le Bahers, Tangui et al. | 2017
- 12331
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The atmospheric oxidation of CH3OOH by the OH radical: the effect of water vaporAnglada, Josep M. / Crehuet, Ramon / Martins-Costa, Marilia / Francisco, Joseph S. / Ruiz-López, Manuel et al. | 2017
- 12331
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The atmospheric oxidation of CH3OOH by the OH radical: the effect of water vaporElectronic supplementary information (ESI) available: Tables including equilibrium constants, rate constants, absolute energies, Cartesian coordinates and the details of the differential equations considered in the kinetic model. See DOI: 10.1039/c7cp01976aAnglada, Josep M et al. | 2017
- 12343
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The mechanism of the Ser-(cis)Ser-Lys catalytic triad of peptide amidasesCerqueira, N. M. F. S. A. / Moorthy, H. / Fernandes, P. A. / Ramos, M. J. et al. | 2017
- 12355
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Revisiting the definition of local hardness and hardness kernelPolanco-Ramírez, Carlos A. / Franco-Pérez, Marco / Carmona-Espíndola, Javier / Gázquez, José L. / Ayers, Paul W. et al. | 2017
- 12365
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Femtosecond time-resolved photoelectron spectroscopy of the benzyl radicalRöder, A. / Humeniuk, A. / Giegerich, J. / Fischer, I. / Poisson, L. / Mitrić, R. et al. | 2017
- 12365
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Femtosecond time-resolved photoelectron spectroscopy of the benzyl radicalElectronic supplementary information (ESI) available: Additional computational information. See DOI: 10.1039/c7cp01437fRöder, A et al. | 2017
- 12375
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Mechanistic origin of low polarization in aprotic Na-O2 batteriesElectronic supplementary information (ESI) available: Details of UV-Vis spectroscopy test, additional CV, SERS, UV-Vis images and computational results. See DOI: 10.1039/c7cp01928aMa, Shunchao et al. | 2017
- 12375
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Mechanistic origin of low polarization in aprotic Na–O2 batteriesMa, Shunchao / McKee, William C. / Wang, Jiawei / Guo, Limin / Jansen, Martin / Xu, Ye / Peng, Zhangquan et al. | 2017
- 12384
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Molecular dynamics simulations of electric field induced water flow inside a carbon nanotorus: a molecular cyclotronSabzyan, Hassan / Kowsar, Maryam et al. | 2017
- 12394
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Experimental and theoretical investigations of infrared multiple photon dissociation spectra of glutamic acid complexes with Zn2+ and Cd2+Boles, Georgia C. / Owen, Cameron J. / Berden, Giel / Oomens, Jo / Armentrout, P. B. et al. | 2017
- 12407
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Crystal growth: an anisotropic mass transfer process at the interfaceSun, Congting / Xue, Dongfeng et al. | 2017
- 12414
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Mechanochemical synthesis of nanostructured metal nitrides, carbonitrides and carbon nitride: a combined theoretical and experimental studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp00998dRounaghi, Seyyed Amin et al. | 2017
- 12414
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Mechanochemical synthesis of nanostructured metal nitrides, carbonitrides and carbon nitride: a combined theoretical and experimental studyRounaghi, Seyyed Amin / Vanpoucke, Danny E. P. / Eshghi, Hossein / Scudino, Sergio / Esmaeili, Elaheh / Oswald, Steffen / Eckert, Jürgen et al. | 2017
- 12425
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Tunable reflectance of an inverse opal–chiral nematic liquid crystal multilayer device by electric- or thermal-controlZhang, Yuxian / Zhao, Weidong / Wen, Jiahui / Li, Jinming / Yang, Zhou / Wang, Dong / Cao, Hui / Quan, Maohua et al. | 2017
- 12431
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Can the tricyanomethanide anion improve CO2 absorption by acetate-based ionic liquids?Lepre, L. F. / Szala-Bilnik, J. / Pison, L. / Traïkia, M. / Pádua, A. A. H. / Ando, R. A. / Costa Gomes, M. F. et al. | 2017
- 12441
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Tuning crystalline ordering by annealing and additives to study its effect on exciton diffusion in a polyalkylthiophene copolymerElectronic supplementary information (ESI) available: GIXS analysis to determine relative degrees of crystallinity, comparison between P3DDT and P3HT-co-P3DDT, fluorescence decays measured at different excitation densities, exciton diffusion length, dependence of exciton diffusion coefficient on crystallite size, AFM height topography, synthesis, DSC thermogram and NMR data, calculation of free exciton bandwidth from absorption spectra of aggregated chains. See DOI: 10.1039/c7cp00877eChowdhury, Mithun et al. | 2017
- 12441
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Tuning crystalline ordering by annealing and additives to study its effect on exciton diffusion in a polyalkylthiophene copolymerChowdhury, Mithun / Sajjad, Muhammad T. / Savikhin, Victoria / Hergué, Noémie / Sutija, Karina B. / Oosterhout, Stefan D. / Toney, Michael F. / Dubois, Philippe / Ruseckas, Arvyda / Samuel, Ifor D. W. et al. | 2017
- 12452
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Lattice dynamics of the tin sulphides SnS2, SnS and Sn2S3: vibrational spectra and thermal transportSkelton, Jonathan M. / Burton, Lee A. / Jackson, Adam J. / Oba, Fumiyasu / Parker, Stephen C. / Walsh, Aron et al. | 2017
- 12452
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Lattice dynamics of the tin sulphides SnS2, SnS and Sn2S3: vibrational spectra and thermal transportElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01680hSkelton, Jonathan M et al. | 2017
- 12466
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Size and strain tunable band alignment of black–blue phosphorene lateral heterostructuresLi, Yan / Ma, Fei et al. | 2017
- 12473
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Investigation on the site occupation of rare-earth ions in CaIn2O4 with the fluorescence probe of Eu3+Chi, Fengfeng / Wei, Xiantao / Qin, Yanguang / Li, Fei / Chen, Yonghu / Duan, Changkui / Yin, Min et al. | 2017
- 12480
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A density functional theory study on the thermodynamic and dynamic properties of anthraquinone analogue cathode materials for rechargeable lithium ion batteriesYang, Shu-Jing / Qin, Xiao-Ya / He, Rongxing / Shen, Wei / Li, Ming / Zhao, Liu-Bin et al. | 2017
- 12502
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Photoelectrochemical water reduction over wide gap (Ag,Cu)(In,Ga)S2 thin film photocathodesSeptina, Wilman / Sugimoto, Minori / Chao, Ding / Shen, Qing / Nakatsuka, Shigeru / Nose, Yoshitaro / Harada, Takashi / Ikeda, Shigeru et al. | 2017
- 12509
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Excitation wavelength dependence of the photoluminescence quantum yield and decay behavior of CdSe/CdS quantum dot/quantum rods with different aspect ratiosGeißler, D. / Würth, C. / Wolter, C. / Weller, H. / Resch-Genger, U. et al. | 2017
- 12517
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A theoretical study on hot charge-transfer states and dimensional effects of organic photocells based on an ideal diode modelShimazaki, Tomomi / Nakajima, Takahito et al. | 2017
- 12527
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In silico analysis of interaction pattern switching in ligandreceptor binding in Golgi a-mannosidase II induced by the protonated states of inhibitorsSladek, V. / Kona, J. / Tokiwa, H. et al. | 2017
- 12527
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In silico analysis of interaction pattern switching in ligand⋯receptor binding in Golgi α-mannosidase II induced by the protonated states of inhibitorsSladek, V. / Kóňa, J. / Tokiwa, H. et al. | 2017
- 12527
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In silico analysis of interaction pattern switching in ligand receptor binding in Golgi α-mannosidase II induced by the protonated states of inhibitorsElectronic supplementary information (ESI) available: Contains extensive comments on computational details of the QM/MM, DF-SAPT(DFT) and FMO-PIEDA calculations together with literary references. Tabulated data used for the charts presented in the paper is included. See DOI: 10.1039/c7cp01200dSladek, V et al. | 2017
- 12538
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Zigzag C2N nanoribbons with edge modifications as multi-functional spin devicesYang, X. F. / Kuang, Y. W. / Yu, H. L. / Shao, Z. G. / Zhang, J. / Feng, J. F. / Chen, X. S. / Liu, Y. S. et al. | 2017
- 12546
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Reduction and oxidation of Au adatoms on the CeO2(111) surface - DFT+U versus hybrid functionalsElectronic supplementary information (ESI) available: Details of GW calculations, lattice parameters and bulk moduli of CeO2, and total energies. See DOI: 10.1039/c7cp01785ePenschke, Christopher et al. | 2017
- 12546
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Reduction and oxidation of Au adatoms on the CeO2(111) surface – DFT+U versus hybrid functionalsPenschke, Christopher / Paier, Joachim et al. | 2017
- 12559
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Back cover| 2017
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An overview of the performance of the COSMO-RS approach in predicting the activity coefficients of molecular solutes in ionic liquids and derived properties at infinite dilutionElectronic supplementary information (ESI) available: A Microsoft Excel spreadsheet presenting a detailed summary of both experimental and COSMO-RS calculated infinite dilution properties and a PDF file presenting the σ-profiles of all the molecules considered. See DOI: 10.1039/c7cp00226bPaduszy ski, Kamil et al. | 2017
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Tunable reflectance of an inverse opal-chiral nematic liquid crystal multilayer device by electric- or thermal-controlElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01634dZhang, Yuxian et al. | 2017
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Assessing the predictability of anharmonic vibrational modes at the example of hydroxyl groups - ad hoc construction of localised modes and the influence of structural solute-solvent motifsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01662jSchuler, Manuel J et al. | 2017
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Multi-state nonadiabatic deactivation mechanism of coumarin revealed by ab initio on-the-fly trajectory surface hopping dynamic simulationElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp08929aGan, Yanzhen et al. | 2017
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Solution behaviour of poly(N-isopropylacrylamide) stereoisomers in water: a molecular dynamics simulation studyElectronic supplementary information (ESI) available: Section 1: inter-chain radial distribution functions. Section 2: polymer-polymer hydrogen bonding. Section 3: coil-globule transition of single chains above the LCST. Time evolution of inter-residue contacts: files movie_m45_2_283K.avi, movie_m59_2_283K.avi, movie_m45_2_323K.avi and movie_m59_2_323K.avi. See DOI: 10.1039/c7cp00808bParadossi, G et al. | 2017
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Ab initio assessment of Bi1−xRExCuOS (RE = La, Gd, Y, Lu) solid solutions as a semiconductor for photochemical water splittingElectronic supplementary information (ESI) available: All the numerical values of the properties presented in the figures of the manuscript and all the optimized structures. See DOI: 10.1039/c7cp01684kLardhi, Sheikha et al. | 2017
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Can the tricyanomethanide anion improve CO2 absorption by acetate-based ionic liquids?Electronic supplementary information (ESI) available: Details of the gravimetric method for the measurement of gas absorption; water content of the ionic liquids, graphic representations of the experimental results and their comparisons with the literature, NMR shifts before and after gas absorption and overall configurational energies calculated by molecular simulation. See DOI: 10.1039/c7cp01559cLepre, L. F et al. | 2017
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Protocol for disentangling the thermally activated contribution to the tunneling-assisted charge transport. Analytical results and experimental relevanceElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01103bBâldea, Ioan et al. | 2017
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Experimental and theoretical investigations of infrared multiple photon dissociation spectra of glutamic acid complexes with Zn2+ and Cd2+Electronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01786cBoles, Georgia C et al. | 2017