Diacetylene polymerization on a bulk insulator surfaceElectronic supplementary information (ESI) available: Details on synthesis procedures and computation. See DOI: 10.1039/c7cp01526g (Englisch)
- Neue Suche nach: Richter, A
- Neue Suche nach: Richter, A
- Neue Suche nach: Haapasilta, V
- Neue Suche nach: Venturini, C
- Neue Suche nach: Bechstein, R
- Neue Suche nach: Gourdon, A
- Neue Suche nach: Foster, A. S
- Neue Suche nach: Kühnle, A
In:
Physical chemistry, chemical physics
;
19
, 23
; 15172-15176
;
2017
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ISSN:
- Aufsatz (Zeitschrift) / Print
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Titel:Diacetylene polymerization on a bulk insulator surfaceElectronic supplementary information (ESI) available: Details on synthesis procedures and computation. See DOI: 10.1039/c7cp01526g
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Beteiligte:Richter, A ( Autor:in ) / Haapasilta, V / Venturini, C / Bechstein, R / Gourdon, A / Foster, A. S / Kühnle, A
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Erschienen in:Physical chemistry, chemical physics ; 19, 23 ; 15172-15176
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Verlag:
- Neue Suche nach: The Royal Soc. of Chemistry
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Erscheinungsort:Cambridge
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Erscheinungsdatum:2017
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ISSN:
-
ZDBID:
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DOI:
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Medientyp:Aufsatz (Zeitschrift)
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Format:Print
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Sprache:Englisch
- Neue Suche nach: 35.10
- Weitere Informationen zu Basisklassifikation
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Schlagwörter:
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Klassifikation:
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Datenquelle:
Inhaltsverzeichnis – Band 19, Ausgabe 23
Zeige alle Jahrgänge und Ausgaben
Die Inhaltsverzeichnisse werden automatisch erzeugt und basieren auf den im Index des TIB-Portals verfügbaren Einzelnachweisen der enthaltenen Beiträge. Die Anzeige der Inhaltsverzeichnisse kann daher unvollständig oder lückenhaft sein.
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Identification of the protonation site of gaseous triglycine: the cis-peptide bond conformation as the global minimumElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01997aLi, Hongbao et al. | 2017
- 155
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Elucidating the structure of light absorbing styrene carbocation species formed within zeolitesElectronic supplementary information (ESI) available: Computational details, frontier MO plots of monomers; NICS, HOMA and Bird aromaticity indexes of neutral dimeric species and benzene; the electronic properties of the cyclic carbocation species. See DOI: 10.1039/c7cp02344hValencia, Diego et al. | 2017
- 1492
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Fano resonances in the photoinduced H-atom elimination dynamics in the πσ states of pyrroleElectronic supplementary information (ESI) available: Form and ab initio parameters of the molecular Hamiltonian; details of quantum chemical and quantum mechanical calculations. See DOI: 10.1039/c7cp01401eGrebenshchikov, Sergy Yu et al. | 2017
- 1497
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The Rashba effect and indirect electron-hole recombination in hybrid organic-inorganic perovskitesElectronic supplementary information (ESI) available: Methods, derivations, and additional results. See DOI: 10.1039/c7cp02568hYu, Zhi-Gang et al. | 2017
- 15110
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Preparation and characterization of a calcium–phosphate–silicon coating on a Mg–Zn–Ca alloy via two-step micro-arc oxidationDou, Jinhe / Chen, Yang / Chi, Yiming / Li, Huancai / Gu, Guochao / Chen, Chuanzhong et al. | 2017
- 1512
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Theoretical perspectives on the structure, electronic, and optical properties of titanosilicates Li2M4[(TiO)Si4O12] (M = K+, Rb+)Electronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01946gHu, Jinyu et al. | 2017
- 1516
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Heteroaggregation of oppositely charged particles in the presence of multivalent ionsElectronic supplementary information (ESI) available: Fig. S1-S3 and Tables S1-S3. See DOI: 10.1039/c7cp01955fCao, Tianchi et al. | 2017
- 1521
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Tunable electronic structure and magnetic moment in C2N nanoribbons with different edge functionalization atomsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01359kWang, Yusheng et al. | 2017
- 15207
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Interface passivation and electron transport improvement of polymer solar cells through embedding a polyfluorene layerLi, Shujun / Li, Zhiqi / Liu, Chunyu / Zhang, Xinyuan / Zhang, Zhihui / Guo, Wenbin / Shen, Liang / Ruan, Shengping / Zhang, Liu et al. | 2017
- 1531
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Photoinduced excitation and charge transfer processes of organic dyes with siloxane anchoring groups: a combined spectroscopic and computational studyElectronic supplementary information (ESI) available: Additional time resolved and static spectroscopic measurements, molecular orbital plots and tables. See DOI: 10.1039/c7cp01956dCastellucci, Elena et al. | 2017
- 1539
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Enhanced photoelectrochemical response of plasmonic Au embedded BiVO4/Fe2O3 heterojunctionElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp02183fVerma, Anuradha et al. | 2017
- 1543
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New insights into the chemistry of ionic alkylorganic carbonates: a computational studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp02087bAssaf, Khaleel I et al. | 2017
- 1553
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Sigma-hole carbon-bonding interactions in carbon-carbon double bonds: an unnoticed contactElectronic supplementary information (ESI) available: Tables S1-S8 and Fig. S1-S14. See DOI: 10.1039/c7cp01780dQuiñonero, D et al. | 2017
- 15503
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Predicting photon cascade emission in Pr3+ doped fluoridesGarcía-Fuente, Amador / Vega, André et al. | 2017
- 15570
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Correction: Supramolecular influence on cis–trans isomerization probed by ion mobility spectrometryCzerwinska, Izabella / Kulesza, Alexander / Choi, Changmin / Chirot, Fabien / Simon, Anne-Laure / Far, Johann / Kune, Christopher / de Pauw, Edwin / Dugourd, Philippe et al. | 2017
- 15059
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Correlation and squeezing for optical transistor and intensity for router applications in Pr3+:YSOKhan, Ghulam Abba / Li, Changbiao / Raza, Faizan / Ahmed, Noor / Mahesar, Abdul Rasheed / Ahmed, Irfan / Zhang, Yanpeng et al. | 2017
- 1567
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Cobalt-porphine catalyzed CO2 electro-reduction: a novel protonation mechanismElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01881aYao, Cang Lang et al. | 2017
- 1573
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Reactions between hydroxyl-substituted alkylperoxy radicals and Criegee intermediates: correlations of the electronic characteristics of methyl substituents and the reactivityElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp00869dZhao, Qiangli et al. | 2017
- 1584
-
Determination of growth regimes of Pd nanostructures on c-plane sapphire by the control of deposition amount at different annealing temperaturesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01410dKunwar, Sundar et al. | 2017
- 14863
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Front cover| 2017
- 14864
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Inside front cover| 2017
- 14865
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Contents list| 2017
- 14884
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Tetrel, pnictogen and chalcogen bonds identified in the gas phase before they had names: a systematic look at non-covalent interactionsLegon, Anthony C. et al. | 2017
- 14897
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First-principles study of adsorption–desorption kinetics of aqueous V2+/V3+ redox species on graphite in a vanadium redox flow batteryJiang, Zhen / Klyukin, Konstantin / Alexandrov, Vitaly et al. | 2017
- 14902
-
Fano resonances in the photoinduced H-atom elimination dynamics in the πσ* states of pyrroleGrebenshchikov, Sergy Yu. / Picconi, David et al. | 2017
- 14902
-
Fano resonances in the photoinduced H-atom elimination dynamics in the p* states of pyrroleGrebenshchikov, S. / Picconi, D. et al. | 2017
- 14907
-
The Rashba effect and indirect electron–hole recombination in hybrid organic–inorganic perovskitesYu, Zhi-Gang et al. | 2017
- 14913
-
Silicon doped boron clusters: how to make stable ribbons?Van Duong, Long / Tho Nguyen, Minh et al. | 2017
- 14913
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Silicon doped boron clusters: how to make stable ribbons?Electronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01740eVan Duong, Long et al. | 2017
- 14919
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13-cis-Retinoic acid on coinage metals: hierarchical self-assembly and spin generationZhang, Xue / Li, Na / Zhang, Yajie / Berndt, Richard / Wang, Yongfeng et al. | 2017
- 14919
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13-cis-Retinoic acid on coinage metals: hierarchical self-assembly and spin generationElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01568bZhang, Xue et al. | 2017
- 14924
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Atomistic non-adiabatic dynamics of the LH2 complex with a GPU-accelerated ab initio exciton modelSisto, Aaron / Stross, Clem / van der Kamp, Marc W. / O’Connor, Michael / McIntosh-Smith, Simon / Johnson, Graham T. / Hohenstein, Edward G. / Manby, Fred R. / Glowacki, David R. / Martinez, Todd J. et al. | 2017
- 14924
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Atomistic non-adiabatic dynamics of the LH2 complex with a GPU-accelerated ab initio exciton modelElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp00492cSisto, Aaron et al. | 2017
- 14937
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A coarse-grained model for assisting the investigation of structure and dynamics of large nucleic acids by ion mobility spectrometry–mass spectrometryVangaveti, S. / D'Esposito, R. J. / Lippens, J. L. / Fabris, D. / Ranganathan, S. V. et al. | 2017
- 14937
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A coarse-grained model for assisting the investigation of structure and dynamics of large nucleic acids by ion mobility spectrometry-mass spectrometryElectronic supplementary information (ESI) available: Table S1 - sequences of all the oligomers used in the paper, Table S2 - parameter sets, and Tables S3 and S4 - collision cross-section values of nucleobases and nucleotides used for parameterizing the five-bead model, and additional figures showing parameter spaces explored to obtain the first set of values for the base beads (Fig. S1), agreement between the CCS values obtained for the five-bead and all-atom models using the final parameter set for RNA oligomers (Fig. S2), and structures of DNA and RNA hairpins (Fig. S3). See DOI: 10.1039/c7cp00717eVangaveti, S et al. | 2017
- 14947
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A coordination strategy to realize a sextuply-bonded complexElectronic supplementary information (ESI) available: Computational details; sextuply-bonded state of Re22+; twisted geometry of O4(M2)O4; charge transfer from O4 ligands to M2; electronic stats of the side-on-like complexes; Cartesian coordinate. See DOI: 10.1039/c7cp00871fChen, Yue et al. | 2017
- 14947
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A coordination strategy to realize a sextuply-bonded complexChen, Yue / Hasegawa, Jun-ya / Yamaguchi, Kazuya / Sakaki, Shigeyoshi et al. | 2017
- 14955
-
Effect of water on the effective Goldschmidt tolerance factor and photoelectric conversion efficiency of organic–inorganic perovskite: insights from first-principles calculationsTang, Zhen-Kun / Zhu, Ya-Nan / Xu, Zhi-Feng / Liu, Li-Min et al. | 2017
- 14961
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A DFT study of the adsorption of glycine in the interlayer space of montmorilloniteEscamilla-Roa, Elizabeth / Huertas, F. Javier / Hernández-Laguna, Alfonso / Sainz-Díaz, C. Ignacio et al. | 2017
- 14972
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Kinetics of the electrochemically-assisted deposition of sol–gel filmsLiu, Liang / Walcarius, Alain et al. | 2017
- 14972
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Kinetics of the electrochemically-assisted deposition of sol-gel filmsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01775hLiu, Liang et al. | 2017
- 14984
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Isolated alkali cation complexes of the antibiotic ionophore nonactin: correlation with crystalline structuresAvilés-Moreno, Juan Ramón / Gámez, Francisco / Berden, Giel / Oomens, Jo / Martínez-Haya, Bruno et al. | 2017
- 14984
-
Isolated alkali cation complexes of the antibiotic ionophore nonactin: correlation with crystalline structuresElectronic supplementary information (ESI) available: Comparison of the IRMPD spectrum of the nonactin-Na+ complex with IR spectra predicted by computations with different density functionals for the conformers of lowest energy. See DOI: 10.1039/c7cp02438jAvilés-Moreno, Juan Ramón et al. | 2017
- 14992
-
Lifshitz phase: the microscopic structure of aqueous and ethanol mixtures of 1,n-diolsPožar, Martina / Perera, Aurélien et al. | 2017
- 15005
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BAR-based optimum adaptive sampling regime for variance minimization in alchemical transformationSun, Zhao X. / Wang, Xiao H. / Zhang, John Z. H. et al. | 2017
- 15021
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Tunable electronic structure and magnetic moment in C2N nanoribbons with different edge functionalization atomsWang, Yusheng / Song, Nahong / Jia, Min / Yang, Dapeng / Panashe, Chikowore / Yang, Yuye / Wang, Jianjun et al. | 2017
- 15030
-
Identification of the protonation site of gaseous triglycine: the cis-peptide bond conformation as the global minimumLi, Hongbao / Jiang, Jun / Luo, Yi et al. | 2017
- 15030
-
Identification of the protonation site of gaseous triglycineLi, Hongbao et al. | 2017
- 15039
-
Enhanced photoelectrochemical response of plasmonic Au embedded BiVO4/Fe2O3 heterojunctionVerma, Anuradha / Srivastav, Anupam / Khan, Saif A. / Rani Satsangi, Vibha / Shrivastav, Rohit / Kumar Avasthi, Devesh / Dass, Sahab et al. | 2017
- 15050
-
Elucidating the structure of light absorbing styrene carbocation species formed within zeolitesValencia, Diego et al. | 2017
- 15067
-
Cobalt-porphine catalyzed CO2 electro-reduction: a novel protonation mechanismYao, Cang Lang / Li, Jian Chen / Gao, Wang / Jiang, Qing et al. | 2017
- 15073
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Reactions between hydroxyl-substituted alkylperoxy radicals and Criegee intermediates: correlations of the electronic characteristics of methyl substituents and the reactivityZhao, Qiangli / Liu, Fengyi / Wang, Weina / Li, Chunying / Lü, Jian / Wang, Wenliang et al. | 2017
- 15084
-
Determination of growth regimes of Pd nanostructures on c-plane sapphire by the control of deposition amount at different annealing temperaturesKunwar, Sundar / Sui, Mao / Pandey, Puran / Zhang, Quanzhen / Li, Ming-Yu / Bhandari, Harish / Lee, Jihoon et al. | 2017
- 15098
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Mapping the ionic fingerprints of molecular monolayersLehr, Joshua / Weeks, Justin R. / Santos, Adriano / Feliciano, Gustavo T. / Nicholson, Melany I. G. / Davis, Jason J. / Bueno, Paulo R. et al. | 2017
- 15120
-
Theoretical perspectives on the structure, electronic, and optical properties of titanosilicates Li2M4[(TiO)Si4O12] (M = K+, Rb+)Hu, Jinyu / Ma, Zuju / Sa, Rongjian / Zhang, Yongfan / Wu, Kechen et al. | 2017
- 15129
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Determinants of the host–guest interactions between α-, β- and γ-cyclodextrins and group IA, IIA and IIIA metal cations: a DFT/PCM studyAngelova, S. E. / Nikolova, V. K. / Dudev, T. M. et al. | 2017
- 15129
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Determinants of the host-guest interactions between a-, b- and g-cyclodextrins and group IA, IIA and IIIA metal cations: a DFT/PCM studyAngelova, S. E. / Nikolova, V. K. / Dudev, T. M. et al. | 2017
- 15129
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Determinants of the host-guest interactions between α-, β- and γ-cyclodextrins and group IA, IIA and IIIA metal cations: a DFT/PCM studyElectronic supplementary information (ESI) available: Data for the performance of the M062X method in the calculation of mean metal-oxygen bond distances in complex with ligand resembling CDs. See DOI: 10.1039/c7cp01253eAngelova, S. E et al. | 2017
- 15137
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Cool white, persistent room-temperature phosphorescence in carbon dots embedded in a silica gel matrixElectronic supplementary information (ESI) available: XPS, FTIR, and Raman spectra; optical properties of carbon dots in different solvents and silica gel, and details of bond formation of carbon dots with silica gel. See DOI: 10.1039/c7cp02731aJoseph, Julin et al. | 2017
- 15137
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Cool white, persistent room-temperature phosphorescence in carbon dots embedded in a silica gel matrixJoseph, Julin / Anappara, Aji A. et al. | 2017
- 15145
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Molecular dynamics study of solvated aniline and ethylene glycol monomers confined in calcium silicate nanochannels: a case study of tobermoriteZhou, Yang / Hou, Dongshuai / Jiang, Jinyang / She, Wei / Li, Jiaqi et al. | 2017
- 15145
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Molecular dynamics study of solvated aniline and ethylene glycol monomers confined in calcium silicate nanochannels: a case study of tobermoriteElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp02928dZhou, Yang et al. | 2017
- 15160
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Heteroaggregation of oppositely charged particles in the presence of multivalent ionsCao, Tianchi / Sugimoto, Takuya / Szilagyi, Istvan / Trefalt, Gregor / Borkovec, Michal et al. | 2017
- 15172
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Diacetylene polymerization on a bulk insulator surfaceElectronic supplementary information (ESI) available: Details on synthesis procedures and computation. See DOI: 10.1039/c7cp01526gRichter, A et al. | 2017
- 15172
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Diacetylene polymerization on a bulk insulator surfaceRichter, A. / Haapasilta, V. / Venturini, C. / Bechstein, R. / Gourdon, A. / Foster, A. S. / Kühnle, A. et al. | 2017
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Enhanced conductivity of sodium versus lithium salts measured by impedance spectroscopy. Sodium cobaltacarboranes as electrolytes of choiceElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp02526bFuentes, Isabel et al. | 2017
- 15177
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Enhanced conductivity of sodium versus lithium salts measured by impedance spectroscopy. Sodium cobaltacarboranes as electrolytes of choiceFuentes, Isabel / Andrio, Andreu / Teixidor, Francesc / Viñas, Clara / Compañ, Vicente et al. | 2017
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Anisotropic thermal expansion of SnSe from first-principles calculations based on Gruneisen's theoryLiu, G. / Zhou, J. / Wang, H. et al. | 2017
- 15187
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Anisotropic thermal expansion of SnSe from first-principles calculations based on Grüneisen's theoryLiu, Gang / Zhou, Jian / Wang, Hui et al. | 2017
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The mechanism of ammonium bisulfate formation and decomposition over V/WTi catalysts for NH3-selective catalytic reduction at various temperaturesLi, Chenxu / Shen, Meiqing / Yu, Tie / Wang, Jianqiang / Wang, Jun / Zhai, Yanping et al. | 2017
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Molecular dynamic heterogeneity in relation to free volume and relaxation dynamics in organic glass-formers: oligomeric cis-1,4-poly(isoprene)Švajdlenková, H. / Arrese-Igor, S. / Nógellová, Z. / Alegría, A. / Bartoš, J. et al. | 2017
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Surface-induced assembly of sophorolipidsElectronic supplementary information (ESI) available: Scheme of the area scanned by AFM and SEM techniques. AFM images of the control silicon, TiO2 and gold surfaces, SEM images for dip-coated solutions of sophorolipids and two reference molecules (SDS and APG) at different pH, dip-coated solutions of sophorolipids at different temperatures and different humidity rate on silicon samples. SEM images were registered for dip-coated solutions of sophorolipids at different pH on gold and titanium dioxide samples; AFM images of surface self-assembly of the sophorolipids onto silicon at different temperatures. The area of aggregates was observed at pH 6; values of contact angles were measured for each surface with milli-Q water, diiodomethane, formamide and glycerol and the values of surface tension components were relative to each solvent. See DOI: 10.1039/c7cp01339fPeyre, Jessie et al. | 2017
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Surface-induced assembly of sophorolipidsPeyre, Jessie / Hamraoui, Ahmed / Faustini, Marco / Humblot, Vincent / Baccile, Niki et al. | 2017
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Effects of temperature, concentration, and isomer on the hydration structure in monosaccharide solutionsElectronic supplementary information (ESI) available: RDFs of water oxygen-oxygen; SDFs of water molecules around each monosaccharide; definition of the boat conformer; and average lifetime, content, and free energy change of the conformers. See DOI: 10.1039/c7cp02392hTomobe, Katsufumi et al. | 2017
- 15239
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Effects of temperature, concentration, and isomer on the hydration structure in monosaccharide solutionsTomobe, Katsufumi / Yamamoto, Eiji / Yasui, Masato / Yasuoka, Kenji et al. | 2017
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Tiny changes in local order identify the cluster formation threshold in model fluids with competing interactionsBomont, Jean-Marc / Costa, Dino / Bretonnet, Jean-Loui et al. | 2017
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Origin of cooperativity in hydrogen bondingNochebuena, Jorge / Cuautli, Cristina / Ireta, Joel et al. | 2017
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Solution plasma synthesis of a boron-carbon-nitrogen catalyst with a controllable bond structureElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp06063cLee, SeungHyo et al. | 2017
- 15264
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Solution plasma synthesis of a boron–carbon–nitrogen catalyst with a controllable bond structureLee, SeungHyo / Heo, YongKang / Bratescu, Maria Antoaneta / Ueno, Tomonaga / Saito, Nagahiro et al. | 2017
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Direct folding simulation of helical proteins using an effective polarizable bond force fieldDuan, Lili / Zhu, Tong / Ji, Changge / Zhang, Qinggang / Zhang, John Z. H. et al. | 2017
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Direct folding simulation of helical proteins using an effective polarizable bond force fieldElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp02101aDuan, Lili et al. | 2017
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Cations induce shape remodeling of negatively charged phospholipid membranesGraber, Z. T. / Shi, Z. / Baumgart, T. et al. | 2017
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Cations induce shape remodeling of negatively charged phospholipid membranesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp00718cGraber, Z. T et al. | 2017
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The role of acid–base equilibria in formal hydrogen transfer reactions: tryptophan radical repair by uric acid as a paradigmatic caseMuñoz-Rugeles, Leonardo / Galano, Annia / Alvarez-Idaboy, Juan Raúl et al. | 2017
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Photoinduced excitation and charge transfer processes of organic dyes with siloxane anchoring groups: a combined spectroscopic and computational studyCastellucci, Elena / Monini, Marco / Bessi, Matteo / Iagatti, Alessandro / Bussotti, Laura / Sinicropi, Adalgisa / Calamante, Massimo / Zani, Lorenzo / Basosi, Riccardo / Reginato, Gianna et al. | 2017
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Rates and equilibrium constants of the ligand-induced conformational transition of an HCN ion channel protein domain determined by DEER spectroscopyElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01925dCollauto, Alberto et al. | 2017
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Rates and equilibrium constants of the ligand-induced conformational transition of an HCN ion channel protein domain determined by DEER spectroscopyCollauto, Alberto / DeBerg, Hannah A. / Kaufmann, Royi / Zagotta, William N. / Stoll, Stefan / Goldfarb, Daniella et al. | 2017
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Rovibrational quantum dynamical computations for deuterated isotopologues of the methane–water dimerSarka, Jáno / Császár, Attila G. / Mátyus, Edit et al. | 2017
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Rovibrational quantum dynamical computations for deuterated isotopologues of the methane-water dimerElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp02061aSarka, János et al. | 2017
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Approximate quantum chemical methods for modelling carbohydrate conformation and aromatic interactions: β-cyclodextrin and its adsorption on a single-layer graphene sheetElectronic supplementary information (ESI) available: Geometries of optimised structures of βCD and 1,2-ethanediol; conformational energetics of 1,2-ethanediol; rim-plane distances of βCD/C96H24 complexes; interaction energies of βCD/C1006H88 complexes. See DOI: 10.1039/c7cp02160gJaiyong, Panichakorn et al. | 2017
- 15346
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Approximate quantum chemical methods for modelling carbohydrate conformation and aromatic interactions: b-cyclodextrin and its adsorption on a single-layer graphene sheetJaiyong, P. / Bryce, R. et al. | 2017
- 15346
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Approximate quantum chemical methods for modelling carbohydrate conformation and aromatic interactions: β-cyclodextrin and its adsorption on a single-layer graphene sheetJaiyong, Panichakorn / Bryce, Richard A. et al. | 2017
- 15356
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Ultrafast energy transfer within the photosystem II core complexPan, Jie / Gelzinis, Andriu / Chorošajev, Vladimir / Vengris, Mika / Senlik, S. Seckin / Shen, Jian-Ren / Valkunas, Leona / Abramavicius, Dariu / Ogilvie, Jennifer P. et al. | 2017
- 15356
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Ultrafast energy transfer within the photosystem II core complexElectronic supplementary information (ESI) available: Details of the global data analysis procedure and pigment transition dipole moments used in calculations. See DOI: 10.1039/c7cp01673ePan, Jie et al. | 2017
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Molecular dynamics of 1-ethyl-3-methylimidazolium triflate ionic liquid studied by 1H and 19F nuclear magnetic resonancesWencka, Magdalena / Apih, Tomaž / Korošec, Romana Cerc / Jenczyk, Jacek / Jarek, Marcin / Szutkowski, Kosma / Jurga, Stefan / Dolinšek, Janez et al. | 2017
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Can boron antisites of BNNTs be an efficient metal-free catalyst for nitrogen fixation? – A DFT investigationKumar, Ch Venkata Surya / Subramanian, Venkatesan et al. | 2017
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Can boron antisites of BNNTs be an efficient metal-free catalyst for nitrogen fixation? - A DFT investigationElectronic supplementary information (ESI) available: Fig. S1-S4 and Tables S1-S3. See DOI: 10.1039/c7cp02220dKumar, Ch Venkata Surya et al. | 2017
- 15388
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Controlling the spin and valley degeneracy splitting in monolayer MnPSe3 by atom dopingZhong, Liangshuai / Chen, Xiaofang / Qi, Jingshan et al. | 2017
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Controlling the spin and valley degeneracy splitting in monolayer MnPSe3 by atom dopingElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp00964jZhong, Liangshuai et al. | 2017
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GaS0.5Te0.5 monolayer as an efficient water splitting photocatalystBai, Yujie / Zhang, Qinfang / Luo, Gaixia / Bu, Yali / Zhu, Lei / Fan, Lele / Wang, Baolin et al. | 2017
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New insights into the chemistry of ionic alkylorganic carbonates: a computational studyAssaf, Khaleel I. / Qaroush, Abdussalam K. / Eftaiha, Ala'a F. et al. | 2017
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Modeling of diameter-dependent Fe and Co ultrathin nanowires from first-principles calculationsKansara, Shivam / Gupta, Sanjeev K. / Sonvane, Yogesh / Lukačević, Igor et al. | 2017
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Modeling of diameter-dependent Fe and Co ultrathin nanowires from first-principles calculationsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp02072dKansara, Shivam et al. | 2017
- 15424
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Particles with selective wetting affect spinodal decomposition microstructuresGhosh, Supriyo / Mukherjee, Arnab / Abinandanan, T. A. / Bose, Suryasarathi et al. | 2017
- 15433
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Concentration dependent phase behavior and collapse dynamics of PNIPAM microgel by dielectric relaxationYang, Man / Liu, Chunyan / Zhao, Kongshuang et al. | 2017
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Competitive C–C and C–H bond scission in the ethanol oxidation reaction on Cu(100) and the effect of an alkaline environmentWu, Zhipeng / Zhang, Minhua / Jiang, Haoxi / Zhong, Chuan-Jian / Chen, Yifei / Wang, Lichang et al. | 2017
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Collision-induced dissociation of sodiated glucose and identification of anomeric configurationElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp02393fChen, Jien-Lian et al. | 2017
- 15454
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Collision-induced dissociation of sodiated glucose and identification of anomeric configurationChen, Jien-Lian / Nguan, Hock Seng / Hsu, Po-Jen / Tsai, Shang-Ting / Liew, Chia Yen / Kuo, Jer-Lai / Hu, Wei-Ping / Ni, Chi-Kung et al. | 2017
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Simulation of intermediate transport in nanoscale scaffolds for multistep catalytic reactionsEarl, Erica / Calabrese Barton, Scott et al. | 2017
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The role of group III, IV elements in Nb4AC3 MAX phases (A = Al, Si, Ga, Ge) and the unusual anisotropic behavior of the electronic and optical propertiesFu, Yu-dong / Wang, Baochang / Teng, Yue / Zhu, Xiao-shuo / Feng, Xiao-xue / Yan, Mu-fu / Korzhavyi, Pavel / Sun, Weiwei et al. | 2017
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The role of group III, IV elements in Nb4AC3 MAX phases (A = Al, Si, Ga, Ge) and the unusual anisotropic behavior of the electronic and optical propertiesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01375bFu, Yu-dong et al. | 2017
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Evolution of the structural, energetic, and electronic properties of the 3d, 4d, and 5d transition-metal clusters (30 TMn systems for n = 2–15): a density functional theory investigationChaves, Anderson S. / Piotrowski, Maurício J. / Da Silva, Juarez L. F. et al. | 2017
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Superionic conduction in b-eucryptite: inelastic neutron scattering and computational studiesSingh, B. / Gupta, M. / Mittal, R. / Zbiri, M. / Rols, S. / Patwe, S. / Achary, S. / Schober, H. / Tyagi, A. / Chaplot, S. et al. | 2017
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Superionic conduction in β-eucryptite: inelastic neutron scattering and computational studiesSingh, Baltej / Gupta, Mayanak Kumar / Mittal, Ranjan / Zbiri, Mohamed / Rols, Stephane / Patwe, Sadequa Jahedkhan / Achary, Srungarpu Nagabhusan / Schober, Helmut / Tyagi, Avesh Kumar / Chaplot, Samrath Lal et al. | 2017
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Metal-oxide assisted surface treatment of polyimide gate insulators for high-performance organic thin-film transistorsKim, Sohee / Ha, Taewook / Yoo, Sungmi / Ka, Jae-Won / Kim, Jinsoo / Won, Jong Chan / Choi, Dong Hoon / Jang, Kwang-Suk / Kim, Yun Ho et al. | 2017
- 15521
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Metal-oxide assisted surface treatment of polyimide gate insulators for high-performance organic thin-film transistorsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01535fKim, Sohee et al. | 2017
- 15530
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Sigma-hole carbon-bonding interactions in carbon–carbon double bonds: an unnoticed contactQuiñonero, D. et al. | 2017
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Low oxidation state aluminum-containing cluster anions: LAlH− and LAln− (n = 2–4, L = N[Si(Me)3]2)Zhang, Xinxing / Wang, Linjie / Montone, Georgia R. / Gill, Ann F. / Ganteför, Gerd / Eichhorn, Bryan / Kandalam, Anil K. / Bowen, Kit H. et al. | 2017
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A carbon nanopore model to quantify structure and kinetics of ion electrosorption with in situ small-angle X-ray scatteringPrehal, C. / Koczwara, C. / Jäckel, N. / Amenitsch, H. / Presser, V. / Paris, O. et al. | 2017
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A carbon nanopore model to quantify structure and kinetics of ion electrosorption with in situ small-angle X-ray scatteringElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp00736aPrehal, C et al. | 2017
- 15562
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Initial hydration processes of magnesium chloride: size-selected anion photoelectron spectroscopy and ab initio calculationsFeng, Gang / Liu, Cheng-Wen / Zeng, Zhen / Hou, Gao-Lei / Xu, Hong-Guang / Zheng, Wei-Jun et al. | 2017
- 15562
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Initial hydration processes of magnesium chloride: size-selected anion photoelectron spectroscopy and ab initio calculationsElectronic supplementary information (ESI) available: Low-lying isomers of MgCl2(H2O)n−/0 (n = 0-6); NPA charge distributions and Cartesian coordinates of the most stable isomers of MgCl2(H2O)n−/0 (n = 0-7); comparison of VDEs calculated using different theoretical methods. See DOI: 10.1039/c7cp02965aFeng, Gang et al. | 2017
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Back cover| 2017
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First-principles study of adsorption-desorption kinetics of aqueous V2+/V3+ redox species on graphite in a vanadium redox flow batteryElectronic supplementary information (ESI) available: Details on computational methodology (Section I) and ab initio metadynamics simulations including the choice of the number of Gaussian functions used to obtain free-energy profiles of the adsorption and desorption reaction (Section II). See DOI: 10.1039/c7cp02350bJiang, Zhen et al. | 2017
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The role of acid-base equilibria in formal hydrogen transfer reactions: tryptophan radical repair by uric acid as a paradigmatic caseElectronic supplementary information (ESI) available: Deprotonation free energies for H3Ur and H2Ur− fractions (Table S1). Information on the reaction involved in the repair of Trp(−H)&z.rad; by H3Ur (site 2 and 3) (Table S2). Proton transfer free energies between uric acid fractions and tryptophanyl radical (Table S3) Activation free energies (ΔG‡, kcal mol−1) between uric acid fractions and tryptophanyl radicals (Fig. S1 and S2). Pre-equilibrium reaction and parameters used to kinetic analysis of PEST mechanism between Trp(−H)&z.rad; and H2Ur− (Fig. S3). RMS gradient norm along the reaction pathway for repair reaction of Trp(−H)&z.rad; by HUr2− (site 3) (Fig. S4). Distance between the H donor (N3 in HUr2−) and the H acceptor (N atom of tryptophan) along the reaction pathway for repair reaction of Trp(−H)&z.rad; by HUr2− (site 3) (Fig. S5). Information on the reaction involved in the repair of Trp(−H)&z.rad; by HUr2− (site 4) (Fig. S6). Pre-equilibrium reaction and parameters used to kinetic analysis of PEST mechanism between Trp(−H)&z.rad; and H3Ur (site 1, 2 and 3) (Fig. S7-S9). Reactant and product structures. Transition states and complexes structures. The koverall and (kexp or khyp) for different pHs (Table S4) are included. See DOI: 10.1039/c7cp01557gMuñoz-Rugeles, Leonardo et al. | 2017
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GaS0.5Te0.5 monolayer as an efficient water splitting photocatalystElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01627aBai, Yujie et al. | 2017
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Superionic conduction in β-eucryptite: inelastic neutron scattering and computational studiesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01490bPACS: 78.70.Nx, 63.20.-e, 63.20.Dj, 65.40.-bSingh, Baltej et al. | 2017
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BAR-based optimum adaptive sampling regime for variance minimization in alchemical transformationElectronic supplementary information (ESI) available: and the overlap matrix for a protein-ligand binding system, a short set for a ligand-only system, nonequilibrium CE results for protein-ligand binding, and a mini set for solvation free energies are given. See DOI: 10.1039/c7cp01561eSun, Zhao X et al. | 2017
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Effect of water on the effective Goldschmidt tolerance factor and photoelectric conversion efficiency of organic-inorganic perovskite: insights from first-principles calculationsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp02659eTang, Zhen-Kun et al. | 2017
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Simulation of intermediate transport in nanoscale scaffolds for multistep catalytic reactionsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp00239dEarl, Erica et al. | 2017
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The mechanism of ammonium bisulfate formation and decomposition over V/WTi catalysts for NH3-selective catalytic reduction at various temperaturesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp02324cLi, Chenxu et al. | 2017
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Evolution of the structural, energetic, and electronic properties of the 3d, 4d, and 5d transition-metal clusters (30 TMn systems for n = 2-15): a density functional theory investigationElectronic supplementary information (ESI) available: Extra data and analyses. See DOI: 10.1039/c7cp02240aChaves, Anderson S et al. | 2017