Electron tunneling through molecule–electrode contacts of single alkane molecular junctions: experimental determination and a practical barrier model (English)
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- New search for: Xu, Bingqian
- New search for: Wang, Kun
- New search for: Xu, Bingqian
In:
Physical Chemistry Chemical Physics
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18
, 14
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9569-9576
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2016
- Article (Journal) / Electronic Resource
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Title:Electron tunneling through molecule–electrode contacts of single alkane molecular junctions: experimental determination and a practical barrier model
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Contributors:Wang, Kun ( author ) / Xu, Bingqian ( author )
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Published in:Physical Chemistry Chemical Physics ; 18, 14 ; 9569-9576
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Publisher:
- New search for: The Royal Society of Chemistry
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Publication date:2016-03-30
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Size:8 pages
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ISSN:
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Coden:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:English
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Source:
Table of contents – Volume 18, 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.
- 9307
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Front cover| 2016
- 9308
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Inside front cover| 2016
- 9309
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Contents list| 2016
- 945
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High resolution scanning near field mapping of enhancement on SERS substrates: comparison with photoemission electron microscopyElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp08015kAwada, C et al. | 2016
- 9470
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One-dimensional ionic self-assembly in a fluorous solution: the structure of tetra-n-butylammonium tetrakis[3,5-bis(perfluorohexyl)phenyl]borate in perfluoromethylcyclohexane by small-angle neutron scattering (SANS)Rubinson, Kenneth A. / Bühlmann, Philippe / Allison, Thomas C. et al. | 2016
- 949
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Paramagnetic dioxovanadium(iv) molecules inside the channels of zeolite BEA - EPR screening of VO2 reactivity toward small gas-phase moleculesElectronic supplementary information (ESI) available: IR spectra of pyridine and CO adsorption and concentrations of acidic centres. See DOI: 10.1039/c6cp01046fPietrzyk, Piotr et al. | 2016
- 954
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Ion transport in polycarbonate based solid polymer electrolytes: experimental and computational investigationsElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp00757kSun, Bing et al. | 2016
- 962
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Direct measurement of the tryptophan-mediated photocleavage kinetics of a protein disulfide bondElectronic supplementary information (ESI) available: Calculation of the triplet state quenching rate, determination of the solvent contribution to the transient IR kinetics due to pump-induced temperature increase, and additional experimental details and data. See DOI: 10.1039/c6cp00865hAbaskharon, Rachel M et al. | 2016
- 968
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Understanding the tautomerism in azacalixphyrinsElectronic supplementary information (ESI) available: (i) Schemes of the tautomers; (ii) additional transition energies and NICS shieldings; (iii) NMR spectra of neutral 1; (iv) transition states for intramolecular and water-assisted proton exchanges; (v) methodological effects for reaction intermediates and transition states; (vi) the impact of water molecules on the rotation barrier of the NH group in 1; (vii) water-assisted tautomerisation of 1 in a two-shell model; (viii) experimental pKa measurements; (ix) NH and NH2 rotation profiles of 1; (x) possible chemical exchanges in 1·H++2; and (xi) the reaction profile for CH group reactivity. See DOI: 10.1039/c6cp01275bMarchand, Gabriel et al. | 2016
- 972
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Aggregation-induced emission of diarylamino-π-carborane triads: effects of charge transfer and π-conjugationElectronic supplementary information (ESI) available: Emission spectra of compounds 1 and 2. Tables for the emission parameters of compounds 1, 2, and 3. Energy levels of orbitals calculated using DFT and cyclic voltammograms. See DOI: 10.1039/c5cp07883kCho, Yang-Jin et al. | 2016
- 9770
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Intermittent chaos in the Bray–Liebhafsky oscillator. Temperature dependenceBubanja, I. N. / Maćešić, S. / Ivanović-Šašić, A. / Čupić, Ž. / Anić, S. / Kolar-Anić, Lj. et al. | 2016
- 979
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Bingel-Hirsch reaction mechanisms on TiSc2N@Ih-C80: the role of endohedral titanium nitrideElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp00389cZhao, Pei et al. | 2016
- 989
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Chemically functionalized germanene for spintronic devices: a first-principles studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp08055jZhao, Jun et al. | 2016
- 9326
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Rechargeable dual-metal-ion batteries for advanced energy storageYao, Hu-Rong / You, Ya / Yin, Ya-Xia / Wan, Li-Jun / Guo, Yu-Guo et al. | 2016
- 9334
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Generation of spin in single cholesterol molecules on goldKaran, Sujoy / Berndt, Richard et al. | 2016
- 9338
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Pt/WO3/FTO memristive devices with recoverable pseudo-electroforming for time-delay switches in neuromorphic computingShi, Tuo / Yin, Xue-Bing / Yang, Rui / Guo, Xin et al. | 2016
- 9344
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Structural transformation during Li/Na insertion and theoretical cyclic voltammetry of the δ-NH4V4O10 electrode: a first-principles studySarkar, Tanmay / Kumar, Parveen / Bharadwaj, Mridula Dixit / Waghmare, Umesh et al. | 2016
- 9344
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Structural transformation during Li/Na insertion and theoretical cyclic voltammetry of the δ-NH4V4O10 electrode: a first-principles studyElectronic supplementary information (ESI) available: SI-NLVO-2015-PCCP.pdf. See DOI: 10.1039/c5cp07782fSarkar, Tanmay et al. | 2016
- 9344
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Structural transformation during Li/Na insertion and theoretical cyclic voltammetry of the d-NH4V4O10 electrode: a first-principles studySarkar, T. / Kumar, P. / Bharadwaj, M. / Waghmare, U. et al. | 2016
- 9349
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Stability and self-passivation of copper vanadate photoanodes under chemical, electrochemical, and photoelectrochemical operationZhou, Lan / Yan, Qimin / Yu, Jie / Jones, Ryan J. R. / Becerra-Stasiewicz, Natalie / Suram, Santosh K. / Shinde, Aniketa / Guevarra, Dan / Neaton, Jeffrey B. / Persson, Kristin A. et al. | 2016
- 9353
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Multiscale computational modeling of 13C DNP in liquidsKüçük, Sami Emre / Sezer, Deniz et al. | 2016
- 9353
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Multiscale computational modeling of 13C DNP in liquidsElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp01028hKüçük, Sami Emre et al. | 2016
- 9358
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Investigating the properties of PODIPYs (phosphorus-dipyrromethene) with ab initio toolsFihey, Arnaud / Favennec, Anthony / Le Guennic, Bori / Jacquemin, Deni et al. | 2016
- 9358
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Investigating the properties of PODIPYs (phosphorus-dipyrromethene) with ab initio toolsElectronic supplementary information (ESI) available: Representation of the key coupling vibronic modes, representation of water complexes. See DOI: 10.1039/c5cp05653eFihey, Arnaud et al. | 2016
- 9367
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The effects of acetaldehyde, glyoxal and acetic acid on the heterogeneous reaction of nitrogen dioxide on gamma-aluminaSun, Zhenyu / Kong, Lingdong / Ding, Xiaoxiao / Du, Chengtian / Zhao, Xi / Chen, Jianmin / Fu, Hongbo / Yang, Xin / Cheng, Tiantao et al. | 2016
- 9377
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Macro and nano scale modelling of water–water interactions at ambient and low temperature: relaxation and residence timesMorón, María Carmen / Prada-Gracia, Diego / Falo, Fernando et al. | 2016
- 9388
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Tuning the hydrogen evolution activity of MS2 (M = Mo or Nb) monolayers by strain engineeringChen, Xiaobo / Wang, Guangjin et al. | 2016
- 9388
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Tuning the hydrogen evolution activity of MS2 (M = Mo or Nb) monolayers by strain engineeringElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp06475aChen, Xiaobo et al. | 2016
- 9396
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Effects of tensile strain on the peculiarities of PEO penetration into the nanoporous structure of PET deformed via the crazing mechanismRukhlya, E. G. / Yarysheva, L. M. / Volynskii, A. L. / Bakeev, N. F. et al. | 2016
- 9405
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High resolution scanning near field mapping of enhancement on SERS substrates: comparison with photoemission electron microscopyAwada, C. / Plathier, J. / Dab, C. / Charra, F. / Douillard, L. / Ruediger, A. et al. | 2016
- 9412
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Detection of trapped charges in the blend films of polystyrene/SFDBAO electrets by electrostatic and Kelvin probe force microscopyWang, Jin / Wang, Xiao / Xu, Wen-Juan / Xie, Ling-Hai / Liu, Yu-Yu / Yi, Ming-Dong / Huang, Wei et al. | 2016
- 9419
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Similarities and differences between molecular order in the nematic and twist-bend nematic phases of a symmetric liquid crystal dimerEmsley, J. W. / Lelli, M. / Joy, H. / Tamba, M.-G. / Mehl, G. H. et al. | 2016
- 9431
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Combined experimental and density functional theory studies of an organic–inorganic hybrid perovskiteKassou, S. / El-Mrabet, R. / Kaiba, A. / Guionneau, P. / Belaaraj, A. et al. | 2016
- 9437
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Fabrication of FeOOH hollow microboxes for purification of heavy metal-contaminated waterWang, Sida / Lan, Huachun / Liu, Huijuan / Qu, Jiuhui et al. | 2016
- 9437
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Fabrication of FeOOH hollow microboxes for purification of heavy metal-contaminated waterElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp07713cWang, Sida et al. | 2016
- 9446
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Interface properties between a low band gap conjugated polymer and a calcium metal electrodeZhang, Wei / Pan, Xiao / Feng, Xuefei / Wang, Chia-Hsin / Yang, Yaw-Wen / Ju, Huanxin / Zhu, Junfa et al. | 2016
- 9453
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Coupled metal partitioning dynamics and toxicodynamics at biointerfaces: a theory beyond the biotic ligand model frameworkDuval, J. L. et al. | 2016
- 9453
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Coupled metal partitioning dynamics and toxicodynamics at biointerfaces: a theory beyond the biotic ligand model frameworkElectronic supplementary information (ESI) available: Detailed derivations of eqn (10), (13) and (14) (Section I) and eqn (20)-(23), (25) and (26) (Section II); analytical expressions for cM(t) and caM(t) in the limits μ → 0 and (t) = 1, and c&cmb.macr;aM(t)/(βaA(j)s,u) > 1 or c&cmb.macr;aM(t)/(βaA(j)s,u) < 1 (Section III, Tables SI1 and SI2); evolution of the growth inhibition factor Ψ with time under conditions of Fig. 2 and 3 (with and without account of M diffusion/in the presence and absence of a stationary growth regime) (Fig. S1, Section IV). See DOI: 10.1039/c5cp07780jDuval, Jérôme F. L et al. | 2016
- 9476
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NO adsorption on Cu(110) and O(2 × 1)/Cu(110) surfaces from density functional theory calculationsBrión-Ríos, Antón X. / Sánchez-Portal, Daniel / Cabrera-Sanfelix, Pepa et al. | 2016
- 9476
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NO adsorption on Cu(110) and O(2 x 1)/Cu(110) surfaces from density functional theory calculationsBrion-Rios, A. / Sanchez-Portal, D. / Cabrera-Sanfelix, P. et al. | 2016
- 9484
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Density and structural anomalies in soft-repulsive dimeric fluidsMunaó, Gianmarco / Saija, Franz et al. | 2016
- 9490
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Paramagnetic dioxovanadium(iv) molecules inside the channels of zeolite BEA – EPR screening of VO2 reactivity toward small gas-phase moleculesPietrzyk, Piotr / Góra-Marek, Kinga et al. | 2016
- 9497
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Adsorption of a single gold or silver atom on vanadium oxide clustersDing, Xun-Lei / Wang, Dan / Li, Rui-Jie / Liao, Heng-Lu / Zhang, Yan / Zhang, Hua-Yong et al. | 2016
- 9504
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Ion transport in polycarbonate based solid polymer electrolytes: experimental and computational investigationsSun, Bing / Mindemark, Jona / V. Morozov, Evgeny / Costa, Luciano T. / Bergman, Martin / Johansson, Patrik / Fang, Yuan / Furó, István / Brandell, Daniel et al. | 2016
- 9514
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Photon-absorbing charge-bridging states in organic bulk heterojunctions consisting of diketopyrrolopyrrole derivatives and PCBMElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp06183kFujii, Mikiya et al. | 2016
- 9514
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Photon-absorbing charge-bridging states in organic bulk heterojunctions consisting of diketopyrrolopyrrole derivatives and PCBMFujii, Mikiya / Shin, Woong / Yasuda, Takuma / Yamashita, Koichi et al. | 2016
- 9524
-
Oxidation of NO&z.rad; by small oxygen species HO2− and O2&z.rad;−: the role of negative charge, electronic spin and water solvationRyding, Mauritz Johan / Fernández, Israel / Uggerud, Einar et al. | 2016
- 9524
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Oxidation of NO&z.rad; by small oxygen species HO2− and O2&z.rad;−: the role of negative charge, electronic spin and water solvationElectronic supplementary information (ESI) available: Figures showing all detected reaction channels for HO2−(H2O)n + NO&z.rad; and O2&z.rad;−(H2O)n + NO&z.rad; at some different collision energies. In addition, it includes a discussion on the degree of NO2-contamination; computational results for HO2&z.rad;(H2O) and O2; a discussion on calculated collisional cross-sections and rates of reactions for NO&z.rad; and NO2&z.rad;; and quantum chemical computational data (geometries and energies) are included. See DOI: 10.1039/c6cp00290kRyding, Mauritz Johan et al. | 2016
- 9537
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Anisotropic Li intercalation in a LixFePO4 nano-particle: a spectral smoothed boundary phase-field modelHong, L. / Liang, L. / Bhattacharyya, S. / Xing, W. / Chen, L. Q. et al. | 2016
- 9544
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Free energy contributions and structural characterization of stacking disordered icesHudait, Arpa / Qiu, Siwei / Lupi, Laura / Molinero, Valeria et al. | 2016
- 9554
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Hydrogen bonding in DPD: application to low molecular weight alcohol–water mixturesKacar, Gokhan / de With, Gijsbertu et al. | 2016
- 9561
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Synthesis, phase composition, Mossbauer and magnetic characterization of iron oxide nanoparticlesVargas, J. M. / Shukla, D. K. / Meneses, C. T. / MendozaZelis, P. / Singh, M. / Sharma, S. K. et al. | 2016
- 9561
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Synthesis, phase composition, Mössbauer and magnetic characterization of iron oxide nanoparticlesSarveena, / Vargas, J. M. / Shukla, D. K. / Meneses, C. T. / Mendoza Zélis, P. / Singh, M. / Sharma, S. K. et al. | 2016
- 9569
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Electron tunneling through molecule-electrode contacts of single alkane molecular junctions: experimental determination and a practical barrier modelElectronic supplementary information (ESI) available: An example of conductance traces, a 2D overlay of conductance traces used for detailed analysis, conductance switching example traces and switching probabilities under three modulation amplitudes, 2D βCvs. Δd and ΦCvs. Δd plots, linear fitting plots, distribution histograms of experimental Gmol and a conductance decrease, ln G vs. Δd raw data and a 2D plot, and C6DT data. See DOI: 10.1039/c5cp07945dWang, Kun et al. | 2016
- 9569
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Electron tunneling through molecule–electrode contacts of single alkane molecular junctions: experimental determination and a practical barrier modelWang, Kun / Xu, Bingqian et al. | 2016
- 9577
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Influence of alkoxy chain envelopes on the interfacial photoinduced processes in tetraarylporphyrin-sensitized solar cellsMagnano, G. / Marinotto, D. / Cipolla, M. P. / Trifiletti, V. / Listorti, A. / Mussini, P. R. / Di Carlo, G. / Tessore, F. / Manca, M. / Orbelli Biroli, A. et al. | 2016
- 9577
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Influence of alkoxy chain envelopes on the interfacial photoinduced processes in tetraarylporphyrin-sensitized solar cellsElectronic supplementary information (ESI) available: Full synthetic details, and additional spectrofluorimetric, electrochemical and photoelectrochemical data. See DOI: 10.1039/c6cp00129gMagnano, G et al. | 2016
- 9586
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Analysis of defect luminescence in Ga-doped ZnO nanoparticlesZhu, Wenliang / Kitamura, Shoichiro / Boffelli, Marco / Marin, Elia / Gaspera, Enrico Della / Sturaro, Marco / Martucci, Alessandro / Pezzotti, Giuseppe et al. | 2016
- 9586
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Analysis of defect luminescence in Ga-doped ZnO nanoparticlesElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp00746eZhu, Wenliang et al. | 2016
- 9594
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On the nature of bonding in binary Be2O2 and Si2O2 clusters: rhombic four-center four-electron π and σ bondsWang, Kang / Wang, Ying-Jin / Li, Da-Zhi / Ou, Ting / Zhao, Xiao-Yun / Zhai, Hua-Jin et al. | 2016
- 9594
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On the nature of bonding in binary Be2O2 and Si2O2 clusters: rhombic four-center four-electron p and bondsWang, K. / Wang, Y. J. / Li, D. Z. / Ou, T. / Zhao, X. Y. / Zhai, H. J. et al. | 2016
- 9602
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Direct measurement of the tryptophan-mediated photocleavage kinetics of a protein disulfide bondAbaskharon, Rachel M. / Gai, Feng et al. | 2016
- 9608
-
Understanding the tautomerism in azacalixphyrinsMarchand, Gabriel / Giraudeau, Patrick / Chen, Zhongrui / Elhabiri, Mourad / Siri, Olivier / Jacquemin, Deni et al. | 2016
- 9616
-
Investigations on HONO formation from photolysis of adsorbed HNO3 on quartz glass surfacesLaufs, Sebastian / Kleffmann, Jörg et al. | 2016
- 9626
-
Acyclic forms of aldohexoses and ketohexoses in aqueous and DMSO solutions: conformational features studied using molecular dynamics simulationsPlazinski, Wojciech / Plazinska, Anita / Drach, Mateusz et al. | 2016
- 9626
-
Acyclic forms of aldohexoses and ketohexoses in aqueous and DMSO solutions: conformational features studied using molecular dynamics simulationsElectronic supplementary information (ESI) available: The results of the analysis of FEM, one-dimensional free energy profiles based on selected interatomic distances, occurrences and lifetimes of intramolecular HBs, and maps based on the Cremer-Pople puckering parameters. See DOI: 10.1039/c6cp00809gPlazinski, Wojciech et al. | 2016
- 9636
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Synergy of metal and nonmetal dopants for visible-light photocatalysis: a case-study of Sn and N co-doped TiO2Zhuang, Huaqiang / Zhang, Yingguang / Chu, Zhenwei / Long, Jinlin / An, Xiaohan / Zhang, Hongwen / Lin, Huaxiang / Zhang, Zizhong / Wang, Xuxu et al. | 2016
- 9636
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Synergy of metal and nonmetal dopants for visible-light photocatalysis: a case-study of Sn and N co-doped TiO2Electronic supplementary information (ESI) available. See DOI: 10.1039/c6cp00580bZhuang, Huaqiang et al. | 2016
- 9645
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A study of the impact of co-adsorbents on DSSC electron transfer processes: anti-π-stacking vs. shield effectElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp00077kCisneros, R et al. | 2016
- 9645
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A study of the impact of co-adsorbents on DSSC electron transfer processes: anti-π-stacking vs. shield effectCisneros, R. / Beley, M. / Lapicque, F. et al. | 2016
- 9645
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A study of the impact of co-adsorbents on DSSC electron transfer processes: anti-p-stacking vs. shield effectCisneros, R. / Beley, M. / Lapicque, F. et al. | 2016
- 9652
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On the mechanism of high product selectivity for HCOOH using Pb in CO2 electroreductionBack, Seoin / Kim, Jun-Hyuk / Kim, Yong-Tae / Jung, Yousung et al. | 2016
- 9652
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On the mechanism of high product selectivity for HCOOH using Pb in CO2 electroreductionElectronic supplementary information (ESI) available: NEB results and images of initial, transition and final states. See DOI: 10.1039/c6cp00542jBack, Seoin et al. | 2016
- 9658
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Na2M2(SO4)3 (M = Fe, Mn, Co and Ni): towards high-voltage sodium battery applicationsAraujo, Rafael B. / Chakraborty, Sudip / Barpanda, Prabeer / Ahuja, Rajeev et al. | 2016
- 9666
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Laser-induced microstructuring of two-dimensional layered inorganic–organic perovskitesKanaujia, Pawan K. / Vijaya Prakash, G. et al. | 2016
- 9666
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Laser-induced microstructuring of two-dimensional layered inorganic-organic perovskitesElectronic supplementary information (ESI) available: Fig. S1-S8 and figure related details. See DOI: 10.1039/c6cp00357eKanaujia, Pawan K et al. | 2016
- 9673
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Facile labelling of graphene oxide for superior capacitive energy storage and fluorescence applicationsElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp07254aEng, Alex Yong Sheng et al. | 2016
- 9673
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Facile labelling of graphene oxide for superior capacitive energy storage and fluorescence applicationsEng, Alex Yong Sheng / Chua, Chun Kiang / Pumera, Martin et al. | 2016
- 9682
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Direct and quasi-direct band gap silicon allotropes with remarkable stabilityElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp00451bHe, Chaoyu et al. | 2016
- 9682
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Direct and quasi-direct band gap silicon allotropes with remarkable stabilityHe, Chaoyu / Zhang, Chunxiao / Li, Jin / Peng, Xiangyang / Meng, Lijun / Tang, Chao / Zhong, Jianxin et al. | 2016
- 9687
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Comparative kinetic and energetic modelling of phyllosemiquinone oxidation in Photosystem ISantabarbara, S. / Zucchelli, G. et al. | 2016
- 9702
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Aggregation-induced emission of diarylamino-π-carborane triads: effects of charge transfer and π-conjugationCho, Yang-Jin / Kim, So-Yoen / Cho, Minji / Han, Won-Sik / Son, Ho-Jin / Cho, Dae Won / Kang, Sang Ook et al. | 2016
- 9702
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Aggregation-induced emission of diarylamino-p-carborane triads: effects of charge transfer and p-conjugationCho, Y. J. / Kim, S. Y. / Cho, M. / Han, W. S. / Son, H. J. / Cho, D. / Kang, S. et al. | 2016
- 9709
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Bingel–Hirsch reaction mechanisms on TiSc2N@Ih-C80: the role of endohedral titanium nitrideZhao, Pei / Dang, Jing-Shuang / Zhao, Xiang et al. | 2016
- 9715
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The effects of symmetry and rigidity on non-adiabatic dynamics in tertiary amines: a time-resolved photoelectron velocity-map imaging study of the cage-amine ABCOKlein, Liv B. / Morsing, Thorbjørn J. / Livingstone, Ruth A. / Townsend, Dave / Sølling, Theis I. et al. | 2016
- 9724
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Tuning of dye optical properties by environmental effects: a QM/MM and experimental studyDel Frate, Gianluca / Bellina, Fabio / Mancini, Giordano / Marianetti, Giulia / Minei, Pierpaolo / Pucci, Andrea / Barone, Vincenzo et al. | 2016
- 9724
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Tuning of dye optical properties by environmental effects: a QM/MM and experimental studyElectronic supplementary information (ESI) available: (i) Force field parameters for the a and b fluorophores and (ii) MD simulation analysis of the b fluorophore. See DOI: 10.1039/c6cp00841kDel Frate, Gianluca et al. | 2016
- 9734
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Probing the effects of the ester functional group, alkyl side chain length and anions on the bulk nanostructure of ionic liquids: a computational studyFakhraee, Mostafa / Gholami, Mohammad Reza et al. | 2016
- 9734
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Probing the effects of the ester functional group, alkyl side chain length and anions on the bulk nanostructure of ionic liquids: a computational studyElectronic supplementary information (ESI) available: (1) A brief review of nanostructure organization in different series of ILs, (2) force field parameters and MD details, (3) quantum theory of atoms in molecules (QTAIM) analysis, (4) electrostatic potential map (ESP), (5) radial distribution functions (RDFs), and (6) spatial distribution functions (SDFs). See DOI: 10.1039/c5cp07057kFakhraee, Mostafa et al. | 2016
- 9752
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Homogeneity of doping with paramagnetic ions by NMRLi, Wenyu / Celinski, Vinicius R. / Weber, Johanne / Kunkel, Nathalie / Kohlmann, Holger / Schmedt auf der Günne, Jörn et al. | 2016
- 9752
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Homogeneity of doping with paramagnetic ions by NMRElectronic supplementary information (ESI) available: Error propagation; a comparison of different wipe-out radii with the experimental data; and details of the Fortran program. See DOI: 10.1039/c5cp07606dLi, Wenyu et al. | 2016
- 9758
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Phase evolution in sonochemically synthesized Fe3+ doped BaTiO3 nanocrystallites: structural, magnetic and ferroelectric characterisationElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp07736bDutta, Dimple P et al. | 2016
- 9758
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Phase evolution in sonochemically synthesized Fe3+ doped BaTiO3 nanocrystallites: structural, magnetic and ferroelectric characterisationDutta, Dimple P. / Roy, Mainak / Maiti, Nandita / Tyagi, Avesh K. et al. | 2016
- 9779
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The electronic structure, mechanical flexibility and carrier mobility of black arsenic–phosphorus monolayers: a first principles studySun, Jie / Lin, Na / Ren, Hao / Tang, Cheng / Yang, Letao / Zhao, Xian et al. | 2016
- 9779
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The electronic structure, mechanical flexibility and carrier mobility of black arsenic-phosphorus monolayers: a first principles studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp00047aSun, Jie et al. | 2016
- 9788
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Revisiting Bangham's law of adsorption-induced deformation: changes of surface energy and surface stressGor, Gennady Y. / Bernstein, Noam et al. | 2016
- 9799
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Hybrid particle–field molecular dynamics simulation for polyelectrolyte systemsZhu, You-Liang / Lu, Zhong-Yuan / Milano, Giuseppe / Shi, An-Chang / Sun, Zhao-Yan et al. | 2016
- 9809
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Chemically functionalized germanene for spintronic devices: a first-principles studyZhao, Jun / Zeng, Hui et al. | 2016
- 9816
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Complexation thermodynamics of diglycolamide with f-elements: solvent extraction and density functional theory analysisAli, Sk. M. / Pahan, S. / Bhattacharyya, A. / Mohapatra, P. K. et al. | 2016
- 9816
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Complexation thermodynamics of diglycolamide with f-elements: solvent extraction and density functional theory analysisElectronic supplementary information (ESI) available: Details of computational methodology, structural, interaction and thermodynamical parameters. Fig. S1: the calculated structure and energy of conformers of TMDGA and its complexes with Eu3+ ions at the BP/SVP level of theory, Table S1: slope values obtained from the TODGA concentration variation experiments in n-dodecane medium, Tables S2 and S3: structural parameters of 1 : 1 and 1 : 2 stoichiometric complexes. Table S4: binding energies for different stoichiometric complexes. Tables S5, S6 and S7: thermodynamic parameters for different models. Table S8: NPA analysis, Table S9: AIM parameters for M(DGA)3 and aqua complexes. Table S10: second order stabilization energies of M(DGA)3 complexes, Table S11: calculated values of reaction enthalpy, entropy and free energies in the gas phase and in solution. Table S12: calculated values of thermodynamic parameters of different Ln-An complexes in the presence of nitrate ions using the monomer water model, Table S13: calculated values of thermodynamic parameters of different Ln-An complexes in the presence of nitrate ions using the cluster water model, Table S14: calculated values of the thermodynamic parameters of Ln-An complexes in the presence of nitrate anions using monomer water + DCOSMO-RS, Table S15: calculated values of the thermodynamic parameters of Ln-An complexes in the presence of nitrate anions using cluster water + DCOSMO-RS, Table S16: calculated values of the thermodynamic parameters of Ln in the presence of nitrate anions using cluster water + DCOSMO-RS at the B3LYP-D3 level of theory, and Table S17: calculated total energy and stabilization energy of the various conformers of TMDGA, the total energy of the Eu3+-TMDGA complex with conff (with tridentate donor O atoms) and with the most stable conformer, conf0 and the corresponding binding energy at the BP/SVP level of theory. See DOI: 10.1039/c6cp00825aAli, Sk. M et al. | 2016
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Electrical double layer effects on ion transfer reactionsLin, Chuhong / Laborda, Eduardo / Batchelor-McAuley, Christopher / Compton, Richard G. et al. | 2016
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Is it possible to reverse aged acetylcholinesterase inhibited by organophosphorus compounds? Insight from the theoretical studyAn, Yun / Zhu, Yali / Yao, Yuan / Liu, Junjun et al. | 2016
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Atomic-scale insights into structural and thermodynamic stability of Pd–Ni bimetallic nanoparticlesHuang, Rao / Wen, Yu-Hua / Zhu, Zi-Zhong / Sun, Shi-Gang et al. | 2016
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Inside back cover| 2016
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Back cover| 2016
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Hydrogen bonding in DPD: application to low molecular weight alcohol-water mixturesElectronic supplementary information (ESI) available: Further details on mapping of D0 from atomistic simulations, fitting of α and DPD simulation parameters. See DOI: 10.1039/c6cp00729eKacar, Gokhan et al. | 2016
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Hybrid particle-field molecular dynamics simulation for polyelectrolyte systemsElectronic supplementary information (ESI) available: (a) The structure of electric double layers; (b) the phase behaviors of the polyelectrolyte-surfactant complex. See DOI: 10.1039/c5cp06856hZhu, You-Liang et al. | 2016
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Similarities and differences between molecular order in the nematic and twist-bend nematic phases of a symmetric liquid crystal dimerElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp07304aEmsley, J. W et al. | 2016
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Comparative kinetic and energetic modelling of phyllosemiquinone oxidation in Photosystem IElectronic supplementary information (ESI) available: Kinetic modelling for different parameter sets, in the framework of the large energetically uphill PhQA− oxidation by FX, are performed and the outcome is discussed; and temperature dependence of the electron transfer rate constants. See DOI: 10.1039/c5cp06590aSantabarbara, Stefano et al. | 2016