PHYSICAL CHEMISTRY CHEMICAL PHYSICS -CAMBRIDGE- ROYAL SOCIETY OF CHEMISTRY
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Inhaltsverzeichnis
- 54
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ReaxFF based molecular dynamics simulations of ignition front propagation in hydrocarbon/oxygen mixtures under high temperature and pressure conditionsElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp08164aAshraf, Chowdhury et al. | 2017
- 57
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The shortest Th-Th distance from a new type of quadruple bondElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp00113dHu, Han-Shi et al. | 2017
- 512
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How gold nanoparticles can be used to probe the structural changes of a pH-responsive hydrogelElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp07929fSchmidt, Maximilian M et al. | 2017
- 518
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Stabilization of electrogenerated copper species on electrodes modified with quantum dotsElectronic supplementary information (ESI) available: Figures displaying some electrochemical measurements of copper at the bare and quantum dots-modified electrodes and chronoamperometric responses and SEM images of the electrode surface after copper electrodeposition. See DOI: 10.1039/c6cp07957aMartín-Yerga, Daniel et al. | 2017
- 5230
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Vibrational frequencies and spectroscopic constants of three, stable noble gas molecules: NeCCH+, ArCCH+, and ArCN+Novak, Carlie M. / Fortenberry, Ryan C. et al. | 2017
- 528
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Microscopic nucleation and propagation rates of an alanine-based α-helixElectronic supplementary information (ESI) available: Fitting results obtained from models involving 6 and 12 parameters. See DOI: 10.1039/c6cp08924kLin, Chun-Wei et al. | 2017
- 5209
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Free-energy patterns in inclusion complexes: the relevance of non-included moieties in the stability constantsCova, Tânia F. G. G. / Nunes, Sandra C. C. / Pais, Alberto A. C. C. et al. | 2017
- 531
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Proposal of a new mechanism for the directional propagation of the action potential using a mimicking systemElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp07603cTakano, Y et al. | 2017
- 5304
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Size modulation electronic and optical properties of phosphorene nanoribbons: DFT–BOLS approximationLiu, Yonghui / Bo, Maolin / Yang, Xuexian et al. | 2017
- 537
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Adsorptive process design for the separation of hexane isomers using zeolitesElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp08025aLuna-Triguero, A et al. | 2017
- 5430
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Strain and size combined effects on the GaN band structure: VEELS and DFT studyBenaissa, M. / Sigle, W. / Zaari, H. et al. | 2017
- 5051
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Probing the origins of vibrational mode specificity in intramolecular dynamics through picosecond time-resolved photoelectron imaging studiesDavies, Julia A. / Whalley, Laura E. / Reid, Katharine L. et al. | 2017
- 554
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Heat of capillary condensation in nanopores: new insights from the equation of stateElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp07814aTan, Sugata P et al. | 2017
- 554
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Effects of the oxygenic groups on the mechanism of fluorination of graphene oxide and its structureElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp07665cChen, Teng et al. | 2017
- 555
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Comparison of tetrel bonds in neutral and protonated complexes of pyridineTF3 and furanTF3 (T = C, Si, and Ge) with NH3Electronic supplementary information (ESI) available: Fig. S1-S7 and Tables S1-S7. See DOI: 10.1039/c6cp07531bLiu, Mingxiu et al. | 2017
- 556
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Unbinding of fluorinated oxime drug from the AChE gorge in polarizable water: a well-tempered metadynamics studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp08518kPathak, Arup Kumar et al. | 2017
- 5570
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Most effective way to improve the hydrogen storage abilities of Na-decorated BN sheets: applying external biaxial strain and an electric fieldTang, Chunmei / Zhang, Xue / Zhou, Xiaofeng et al. | 2017
- 563
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Formulating the bonding contribution equation in heterogeneous catalysis: a quantitative description between the surface structure and adsorption energyElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp08493aWang, Ziyun et al. | 2017
- 4897
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Front cover| 2017
- 4898
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Inside front cover| 2017
- 4899
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Contents list| 2017
- 4921
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Spectroscopic and microscopic investigations of tautomerization in porphycenes: condensed phases, supersonic jets, and single molecule studiesFita, P. / Grill, L. / Listkowski, A. et al. | 2017
- 4938
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Development of hybrid photocatalysts constructed with a metal complex and graphitic carbon nitride for visible-light-driven CO2 reductionKuriki, Ryo / Maeda, Kazuhiko et al. | 2017
- 4951
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Drug–DNA complexation as the key factor in photosensitized thymine dimerizationCuquerella, M. Consuelo / Lhiaubet-Vallet, Virginie / Miranda, Miguel A. et al. | 2017
- 4951
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Drug-DNA complexation as the key factor in photosensitized thymine dimerizationElectronic supplementary information (ESI) available: Experimental procedures. See DOI: 10.1039/c6cp08485kCuquerella, M. Consuelo et al. | 2017
- 4956
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A TiO2 nanotube network electron transport layer for high efficiency perovskite solar cellsGao, Xianfeng / Li, Jianyang / Gollon, Sam et al. | 2017
- 4956
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A TiO2 nanotube network electron transport layer for high efficiency perovskite solar cellsElectronic supplementary information (ESI) available: Comparison of perovskite deposition; hysteresis data of the devices. See DOI: 10.1039/c6cp07733aGao, Xianfeng et al. | 2017
- 4962
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A battery cell for in situ NMR measurements of liquid electrolytesWiemers-Meyer, Simon / Winter, Martin / Nowak, Sascha et al. | 2017
- 4967
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Controlled synthesis of carbon-supported Co catalysts from single-sites to nanoparticles: characterization of the structural transformation and investigation of their oxidation catalysisNakatsuka, Kazuki / Yoshii, Takeharu / Kuwahara, Yasutaka et al. | 2017
- 4967
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Controlled synthesis of carbon-supported Co catalysts from single-sites to nanoparticles: characterization of the structural transformation and investigation of their oxidation catalysisElectronic supplementary information (ESI) available: UV-vis and FT-IR spectra; XRD patterns; TG/DTA and TPD-MS curves; TEM images; XPS spectra and recycling test data. See DOI: 10.1039/c6cp06388hNakatsuka, Kazuki et al. | 2017
- 4975
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Correlated/non-correlated ion dynamics of charge-neutral ion couples: the origin of ionicity in ionic liquidsDriver, G. W. / Huang, Y. / Laaksonen, A. et al. | 2017
- 4989
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Adsorption and dehydrogenation of ethane, propane and butane on Rh13 clusters supported on unzipped graphene oxide and TiO2(110) - a DFT studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp07130aChang, Chun-Chih et al. | 2017
- 4989
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Adsorption and dehydrogenation of ethane, propane and butane on Rh13 clusters supported on unzipped graphene oxide and TiO2(110) – a DFT studyChang, Chun-Chih / Liu, Chi-You / Wu, Shiuan-Yau et al. | 2017
- 4997
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Influence of functional groups on water splitting in carbon nanodot and graphitic carbon nitride composites: a theoretical mechanism studyFeng, Jin / Liu, Guokui / Yuan, Shiling et al. | 2017
- 5004
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ReaxFF based molecular dynamics simulations of ignition front propagation in hydrocarbon/oxygen mixtures under high temperature and pressure conditionsAshraf, Chowdhury / Jain, Abhishek / Xuan, Yuan et al. | 2017
- 5018
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Stabilization of electrogenerated copper species on electrodes modified with quantum dotsMartín-Yerga, Daniel / Costa-García, Agustín et al. | 2017
- 5028
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Microscopic nucleation and propagation rates of an alanine-based α-helixLin, Chun-Wei / Gai, Feng et al. | 2017
- 5028
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Microscopic nucleation and propagation rates of an alanine-based a-helixLin, C. W. / Gai, F. et al. | 2017
- 5037
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Adsorptive process design for the separation of hexane isomers using zeolitesLuna-Triguero, A. / Gómez-Álvarez, P. / Calero, S. et al. | 2017
- 5043
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Do grain boundaries dominate non-radiative recombination in CH3NH3PbI3 perovskite thin films?Yang, Mengjin / Zeng, Yining / Li, Zhen et al. | 2017
- 5063
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Formulating the bonding contribution equation in heterogeneous catalysis: a quantitative description between the surface structure and adsorption energyWang, Ziyun / Hu, P. et al. | 2017
- 5070
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The shortest Th–Th distance from a new type of quadruple bondHu, Han-Shi / Kaltsoyannis, Nikola et al. | 2017
- 5077
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The role of OH− in the formation of highly selective gold nanowires at extreme pH: multi-fold enhancement in the rate of the catalytic reduction reaction by gold nanowiresEl Kurdi, Riham / Patra, Digambara et al. | 2017
- 5091
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Systematic investigation of the SERS efficiency and SERS hotspots in gas-phase deposited Ag nanoparticle assembliesHe, L. B. / Wang, Y. L. / Xie, X. et al. | 2017
- 5102
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How gold nanoparticles can be used to probe the structural changes of a pH-responsive hydrogelSchmidt, Maximilian M. / Wu, Shanglin / Cui, Zhengxing et al. | 2017
- 5113
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Electron tunnelling and hopping effects on the temperature coefficient of resistance of carbon nanotube/polymer nanocompositesGong, S. / Zhu, Z. H. / Li, Z. et al. | 2017
- 5121
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Enhanced photovoltaic performance of polymer-filled nanoporous Si hybrid structuresGang, Minjae / Lee, Joo-Hyoung et al. | 2017
- 5127
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Gd3+–Gd3+ distances exceeding 3 nm determined by very high frequency continuous wave electron paramagnetic resonanceClayton, Jessica A. / Qi, Mian / Godt, Adelheid et al. | 2017
- 5127
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Gd3+-Gd3+ distances exceeding 3 nm determined by very high frequency continuous wave electron paramagnetic resonanceElectronic supplementary information (ESI) available: Additional sample details are provided, including the calculated most probable Gd-Gd distances of the Gd-rulers at the relevant temperatures. CW EPR spectra of Gd-4-iodo-PyMTA and the Gd-rulers recorded at 240 GHz and 30 K, 215 K, and 288 K, W-band echo-detected EPR of Gd-4-iodo-PyMTA and Gd-rulers at 10 K, and CW EPR spectra of Gd-DOTAM and Gd-NO3Pic recorded at 240 GHz and 30 K are provided. The syntheses of Gd-4-iodo-PyMTA and the Gd-rulers 21 and 22 are described and the NMR spectra of all compounds whose syntheses are described are shown. See DOI: 10.1039/c6cp07119hClayton, Jessica A et al. | 2017
- 5137
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Molecular dynamics simulations of phosphonic acid–aluminum oxide self-organization and their evolution into ordered monolayersDietrich, H. / Schmaltz, T. / Halik, M. et al. | 2017
- 5137
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Molecular dynamics simulations of phosphonic acid-aluminum oxide self-organization and their evolution into ordered monolayersElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp08681kDietrich, H et al. | 2017
- 5145
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Chemically induced topological zero mode at graphene armchair edgesZiatdinov, M. / Lim, H. / Fujii, S. et al. | 2017
- 5145
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Chemically induced topological zero mode at graphene armchair edgesElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp08352hZiatdinov, M et al. | 2017
- 5155
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Investigations on Zr incorporation into Li3V2(PO4)3/C cathode materials for lithium ion batteriesSun, Hua-Bin / Zhou, Ying-Xian / Zhang, Lu-Lu et al. | 2017
- 5163
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Charge transport mechanisms in sol–gel grown La0.7Pb0.3MnO3/LaAlO3 manganite filmsVaghela, Eesh / Keshvani, M. J. / Gadani, Keval et al. | 2017
- 5177
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Hybrid host materials for highly efficient electrophosphorescence and thermally activated delayed fluorescence independent of the linkage modeElectronic supplementary information (ESI) available: 1H NMR, 13C NMR, and HRMS spectra; absorption spectra of tBu-OXD and TPA; current density-voltage-luminance (J-V-L) characteristics, external quantum efficiency and power efficiency versus luminance characteristics, and the normalized EL spectra of TADF blue and phosphorescent blue and green OLEDs based on tBu-OXD-m-L-TPA. See DOI: 10.1039/c6cp08334jWu, Chao et al. | 2017
- 5177
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Hybrid host materials for highly efficient electrophosphorescence and thermally activated delayed fluorescence independent of the linkage modeWu, Chao / Guo, Qingxun / Ma, Wujun et al. | 2017
- 5185
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Role of polar side chains in Li+ coordination and transport properties of polyoxetane-based polymer electrolytesSai, Ryansu / Ueno, Kazuhide / Fujii, Kenta et al. | 2017
- 5195
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Exciton-vibrational resonance and dynamics of charge separation in the photosystem II reaction centerNovoderezhkin, Vladimir I. / Romero, Elisabet / Prior, Javier et al. | 2017
- 5222
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A new approach to distance measurements between two spin labels in the >10 nm rangeBlank, A. et al. | 2017
- 5239
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Single-molecule force spectroscopy of fast reversible bondsBlass, Johanna / Albrecht, Marcel / Wenz, Gerhard et al. | 2017
- 5246
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Probing the degradation and homogeneity of embedded perovskite semiconducting layers in photovoltaic devices by Raman spectroscopyHooper, K. E. A. / Lee, H. K. H. / Newman, M. J. et al. | 2017
- 5246
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Probing the degradation and homogeneity of embedded perovskite semiconducting layers in photovoltaic devices by Raman spectroscopyElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp05123eHooper, K. E. A et al. | 2017
- 5254
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Effects of the Hofmeister series of sodium salts on the solvent properties of waterFerreira, L. A. / Uversky, V. N. / Zaslavsky, B. Y. et al. | 2017
- 5254
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Effects of the Hofmeister series of sodium salts on the solvent properties of waterElectronic supplementary information (ESI) available: Solvatochromic studies: description of the experimental technique and data (Tables S1-S3). See DOI: 10.1039/c6cp08214aFerreira, L. A et al. | 2017
- 5262
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A cationic naphthyl derivative defies the non-equilibrated excited rotamers principleCesaretti, A. / Carlotti, B. / Elisei, F. et al. | 2017
- 5262
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A cationic naphthyl derivative defies the non-equilibrated excited rotamers principleElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp08311kCesaretti, A et al. | 2017
- 5273
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Polylogarithmic equilibrium treatment of molecular aggregation and critical concentrationsMichel, Denis et al. | 2017
- 5285
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Solubility curves and nucleation rates from molecular dynamics for polymorph prediction - moving beyond lattice energy minimizationElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp07181cParks, Conor et al. | 2017
- 5285
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Solubility curves and nucleation rates from molecular dynamics for polymorph prediction – moving beyond lattice energy minimizationParks, Conor / Koswara, Andy / DeVilbiss, Frank et al. | 2017
- 5296
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Enhanced adsorption of CO2 at steps of ultrathin ZnO: the importance of Zn–O geometry and coordinationDeng, Xingyi / Sorescu, Dan C. / Lee, Junseok et al. | 2017
- 5310
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Proposal of a new mechanism for the directional propagation of the action potential using a mimicking systemTakano, Y. / Shirai, O. / Kitazumi, Y. et al. | 2017
- 5318
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Tailoring the Schiff base photoswitching – a non-adiabatic molecular dynamics study of substituent effect on excited state proton transferJankowska, Joanna / Barbatti, Mario / Sadlej, Joanna et al. | 2017
- 5318
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Tailoring the Schiff base photoswitching - a non-adiabatic molecular dynamics study of substituent effect on excited state proton transferElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp08545hJankowska, Joanna et al. | 2017
- 5326
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Nature of the C2-methylation effect on the properties of imidazolium ionic liquidsElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp08451fRodrigues, Ana S. M. C et al. | 2017
- 5326
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Nature of the C2-methylation effect on the properties of imidazolium ionic liquidsRodrigues, Ana S. M. C. / Lima, Carlos F. R. A. C. / Coutinho, João A. P. et al. | 2017
- 5333
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The deactivation mechanism of Pb on the Ce/TiO2 catalyst for the selective catalytic reduction of NOx with NH3: TPD and DRIFT studiesWang, Shu-xian / Guo, Rui-tang / Pan, Wei-guo et al. | 2017
- 5333
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The deactivation mechanism of Pb on the Ce/TiO2 catalyst for the selective catalytic reduction of NOx with NH3: TPD and DRIFT studiesElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp07271bWang, Shu-xian et al. | 2017
- 5343
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Anions coordinating anions: analysis of the interaction between anionic Keplerate nanocapsules and their anionic ligandsMelgar, Dolore / Bandeira, Nuno A. G. / Bonet Avalos, Josep et al. | 2017
- 5351
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Importance of polyelectrolyte modification for rectifying the ionic current in conically shaped nanochannelsHsu, Jyh-Ping / Wu, Hou-Hsueh / Lin, Chih-Yuan et al. | 2017
- 5361
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Valence band dispersion measurements of perovskite single crystals using angle-resolved photoemission spectroscopyElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp07176gWang, Congcong et al. | 2017
- 5361
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Valence band dispersion measurements of perovskite single crystals using angle-resolved photoemission spectroscopyWang, Congcong / Ecker, Benjamin R. / Wei, Haotong et al. | 2017
- 5366
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Structure and dysprosium dopant engineering of gadolinium oxide nanoparticles for enhanced dual-modal magnetic resonance and fluorescence imagingYin, Jinchang / Li, Chaorui / Chen, Deqi et al. | 2017
- 5366
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Structure and dysprosium dopant engineering of gadolinium oxide nanoparticles for enhanced dual-modal magnetic resonance and fluorescence imagingElectronic supplementary information (ESI) available: XRD, SEM, EDX, FTIR, TG-DTA, excitation and emission spectra, confocal laser microscopy, images of samples dissolved in aqueous solutions, and in vitro and in vivo T1-weighted MR phantom images. See DOI: 10.1039/c6cp06712cYin, Jinchang et al. | 2017
- 5377
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Toward accurately modeling N-methylated cyclic peptidesSlough, Diana P. / Yu, Hongtao / McHugh, Sean M. et al. | 2017
- 5377
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Toward accurately modeling N-methylated cyclic peptidesElectronic supplementary information (ESI) available: Force field parameters for N-methylated amino acids, ω trajectories for N-methylated residues in BE-META simulations where the correct experimental isomers are given; dPCA, cluster analysis, NIP values and RMSD distributions for cyclo-(a&cmb.b.line;AAAA&cmb.b.line;A) and cyclo-(a&cmb.b.line;AAAAA&cmb.b.line;) with RSFF1 and RSFF2 biasing i′ × ψi′ and ψi′ × i+1′ when the correct experimental isomers are given; dPCA, cluster analysis, NIP values and structural ensembles of cyclo-(a&cmb.b.line;AAAA&cmb.b.line;A) and cyclo-(aAAAAA&cmb.b.line;) with RSFF1 and RSFF2 in DMSO when the correct experimental isomers are given; RMSD distributions for cyclo-(a&cmb.b.line;AAAA&cmb.b.line;A) and cyclo-(a&cmb.b.line;AAAAA&cmb.b.line;) with RSFF1 and RSFF2 biasing i′ × ψi′ and ψi′ × i+1′ plus additional 1D biases of the ω angles; average number of NMR distance violations for cyclo-(a&cmb.b.line;AAAA&cmb.b.line;A) and cyclo-(a&cmb.b.line;AAAAA&cmb.b.line;); MaxSub scores and TM scores for cyclo-(a&cmb.b.line;AAAA&cmb.b.line;A) and cyclo-(a&cmb.b.line;AAAAA&cmb.b.line;); thermodynamic decomposition of cyclo-(a&cmb.b.line;AAAA&cmb.b.line;A) using RSFF2 with different water models. See DOI: 10.1039/c6cp07700eSlough, Diana P et al. | 2017
- 5389
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Effects of electrostatic interaction on the properties of ionic liquids correlated with the change of free volumeChen, Zhengjian / Huo, Yanan / Long, Panfeng et al. | 2017
- 5396
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Electrical double layer properties of spherical oxide nanoparticlesHunley, Christian / Marucho, Marcelo et al. | 2017
- 5405
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Covalent functionalization of polyhedral graphitic particles synthesized by arc discharge from graphiteVoss, E. / Vigolo, B. / Medjahdi, G. et al. | 2017
- 5411
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Simultaneous CO2 and SO2 capture by using ionic liquids: a theoretical approachElectronic supplementary information (ESI) available: Tables S1-S5 (main molecular parameters and AIM analysis of IL1-IL5); Table S6 (released energies in acidic gas capturing by IL2); Table S7 (main molecular parameters and AIM analysis of IL2); Fig. S1 (interaction energies for ion-acidic gases); Fig. S2-S5 (optimized structures of ion pairs with and without acidic gases). See DOI: 10.1039/c6cp08151gGarcía, Gregorio et al. | 2017
- 5411
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Simultaneous CO2 and SO2 capture by using ionic liquids: a theoretical approachGarcía, Gregorio / Atilhan, Mert / Aparicio, Santiago et al. | 2017
- 5423
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Influences of the adsorption of different elements on the electronic structures of a tin sulfide monolayerLi, Yang / Xia, Congxin / Du, Juan et al. | 2017
- 5435
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Oxidizing CO2 with superhalogensCzapla, M. / Skurski, P. et al. | 2017
- 5441
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How water mediates the long-range interactions between remote protein moleculesKuffel, Anna et al. | 2017
- 5449
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Predicting a graphene-like WB4 nanosheet with a double Dirac cone, an ultra-high Fermi velocity and significant gap opening by spin–orbit couplingZhang, Chunmei / Jiao, Yalong / Ma, Fengxian et al. | 2017
- 5449
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Predicting a graphene-like WB4 nanosheet with a double Dirac cone, an ultra-high Fermi velocity and significant gap opening by spin-orbit couplingElectronic supplementary information (ESI) available: Computational methods, band structure for 2D WB4 nanosheet using the PBE exchange correlation functional, mechanical properties, the effect of strain on the band structures, and ab initio molecular dynamics simulation. See DOI: 10.1039/c7cp00157fZhang, Chunmei et al. | 2017
- 5454
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Conformational sampling of metastable states: Tq-REM as a novel replica exchange methodLee, MinJun / Yoon, Jeseong / Jang, Soonmin et al. | 2017
- 5454
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Conformational sampling of metastable states: Tq-REM as a novel replica exchange methodElectronic supplementary information (ESI) available: Quantitative analysis of sampling efficiency; sampling behavior of dihedral angles; distributions of structural properties of Met-enkephalin; results of multicanonical simulations; evolutions of free energy surfaces for (AAQAA)3; distributions of structural properties of (AAQAA)3; free energy surfaces in the PC space of (AAQAA)3; structural properties of Trpzip2; and results of simulation of trialanine in explicit water. See DOI: 10.1039/c6cp05322jLee, MinJun et al. | 2017
- 5465
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Structure and stability of clusters of b-alanine in the gas phase: importance of the nature of intermolecular interactionsPiekarski, D. / Diaz-Tendero, S. et al. | 2017
- 5465
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Structure and stability of clusters of β-alanine in the gas phase: importance of the nature of intermolecular interactionsElectronic supplementary information (ESI) available: The molecular dynamics convergence, complementary results concerning geometries and relative energies between isomers, and additional data for interaction energies. See DOI: 10.1039/c6cp07792gPiekarski, Dariusz Grzegorz et al. | 2017
- 5465
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Structure and stability of clusters of β-alanine in the gas phase: importance of the nature of intermolecular interactionsPiekarski, Dariusz Grzegorz / Díaz-Tendero, Sergio et al. | 2017
- 5477
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Monodisperse polystyrene foams via polymerization of foamed emulsions: structure and mechanical propertiesElsing, J. / Stefanov, T. / Gilchrist, M. D. et al. | 2017
- 5477
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Monodisperse polystyrene foams via polymerization of foamed emulsions: structure and mechanical propertiesElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp06612gElsing, J et al. | 2017
- 5486
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Steric effect on excimer formation in planar Pt(ii) complexesCho, Yang-Jin / Kim, So-Yoen / Son, Ho-Jin et al. | 2017
- 5486
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Steric effect on excimer formation in planar Pt(ii) complexesElectronic supplementary information (ESI) available: Decay profiles and TD-DFT results. CCDC 1523132 and 1523133. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c6cp08651aCho, Yang-Jin et al. | 2017
- 5495
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Effect of Ag and Pd promotion on CH4 selectivity in Fe(100) Fischer-Tropsch catalysisPsarras, P. / Wilcox, J. / Ball, D. et al. | 2017
- 5495
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Effect of Ag and Pd promotion on CH4 selectivity in Fe(100) Fischer–Tröpsch catalysisPsarras, Peter C. / Wilcox, Jennifer / Ball, David W. et al. | 2017
- 5504
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Effects of the oxygenic groups on the mechanism of fluorination of graphene oxide and its structureChen, Teng / Wang, Xu / Liu, Yang et al. | 2017
- 5513
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Finite size and length effects on bandgap of CdSe nanorodsLi, Ming et al. | 2017
- 5519
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Vibrational branching ratios and radiative lifetimes in the laser cooling of AlBrGao, Yufeng / Wan, Mingjie et al. | 2017
- 5519
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Vibrational branching ratios and radiative lifetimes in the laser cooling of AlBrElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp08181aGao, Yufeng et al. | 2017
- 5525
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Columnar self-assembly of N,N′,N′′-trihexylbenzene-1,3,5-tricarboxamides investigated by means of NMR spectroscopy and computational methods in solution and the solid stateBanach, Ewa / Invernizzi, Christian / Baudin, Mathieu et al. | 2017
- 5525
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Columnar self-assembly of N,N′,N′′-trihexylbenzene-1,3,5-tricarboxamides investigated by means of NMR spectroscopy and computational methods in solution and the solid stateElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp05598bBanach, Ewa et al. | 2017
- 5525
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Columnar self-assembly of N,Nprime,Nprimeprime-trihexylbenzene-1,3,5-tricarboxamides investigated by means of NMR spectroscopy and computational methods in solution and the solid stateBanach, E. / Invernizzi, C. / Baudin, M. et al. | 2017
- 5540
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Heat of capillary condensation in nanopores: new insights from the equation of stateTan, Sugata P. / Piri, Mohammad et al. | 2017
- 5550
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Comparison of tetrel bonds in neutral and protonated complexes of pyridineTF3 and furanTF3 (T = C, Si, and Ge) with NH3Liu, Mingxiu / Li, Qingzhong / Scheiner, Steve et al. | 2017
- 5560
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Unbinding of fluorinated oxime drug from the AChE gorge in polarizable water: a well-tempered metadynamics studyPathak, Arup Kumar / Bandyopadhyay, Tusar et al. | 2017
- 5579
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Mode specific THz spectra of solvated amino acids using the AMOEBA polarizable force fieldEsser, Alexander / Belsare, Saurabh / Marx, Dominik et al. | 2017
- 5591
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Shaping thin film growth and microstructure pathways via plasma and deposition energy: a detailed theoretical, computational and experimental analysisSahu, Bibhuti Bhusan / Han, Jeon Geon / Kersten, Holger et al. | 2017
- 5611
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Photoinduced electron transfer in layer-by-layer thin solid films containing cobalt oxide nanosheets, porphyrin, and methyl viologenElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp07250jSasai, R et al. | 2017
- 5611
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Photoinduced electron transfer in layer-by-layer thin solid films containing cobalt oxide nanosheets, porphyrin, and methyl viologenSasai, R. / Kato, Y. / Soontornchaiyakul, W. et al. | 2017
- 5617
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Linear-scaling density functional simulations of the effect of crystallographic structure on the electronic and optical properties of fullerene solvatesElectronic supplementary information (ESI) available. CCDC 1519619. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c6cp08165gXue, Hong-Tao et al. | 2017
- 5617
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Linear-scaling density functional simulations of the effect of crystallographic structure on the electronic and optical properties of fullerene solvatesXue, Hong-Tao / Boschetto, Gabriele / Krompiec, Michal et al. | 2017
- 5629
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Stability, and optical and electronic properties of ultrathin h-BNCBevilacqua, Andressa C. / Köhler, Mateus Henrique / Azevedo, Sérgio et al. | 2017
- 5629
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Stability, and optical and electronic properties of ultrathin h-BNCElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp08730bBevilacqua, Andressa C et al. | 2017
- 5637
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Synthesis of highly functionalised plasma polymer films from protonated precursor ions via the plasma α-γ transitionElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp08630fSaboohi, Solmaz et al. | 2017
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Synthesis of highly functionalised plasma polymer films from protonated precursor ions via the plasma α–γ transitionSaboohi, Solmaz / Coad, Bryan R. / Griesser, Hans J. et al. | 2017
- 5637
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Synthesis of highly functionalised plasma polymer films from protonated precursor ions via the plasma a-g transitionSaboohi, S. / Coad, B. / Griesser, H. et al. | 2017
- 5647
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Antiscaling efficacy of CaCO3 and CaSO4 on polyethylene glycol (PEG)-modified reverse osmosis membranes in the presence of humic acid: interplay of membrane surface properties and water chemistryRay, Jessica R. / Wong, Whitney / Jun, Young-Shin et al. | 2017
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Antiscaling efficacy of CaCO3 and CaSO4 on polyethylene glycol (PEG)-modified reverse osmosis membranes in the presence of humic acid: interplay of membrane surface properties and water chemistryElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp08569eRay, Jessica R et al. | 2017
- 5658
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Photoinduced bimolecular electron transfer from aromatic amines to pentafluorophenyl porphyrin combined with ultrafast charge recombination persistence with Marcus inverted regionElectronic supplementary information (ESI) available: UV/vis absorption spectra of H2F20TPP, S2 Qy and Qx fluorescence, calculation of quenching parameters in diffusion-controlled ET, fluorescence decay profiles in a time window of 10 ps for different concentrations of different amines, 3D plot of transient absorption spectra in the presence of 0.1 M AN and 0.02 M DMAN, 3D plot of transient absorption spectra in neat AN and neat DMAN, target models, fit of selected TA spectra and selected time profiles for all cases described in the manuscript. See DOI: 10.1039/c6cp08520bVenkatesh, Yeduru et al. | 2017
- 5658
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Photoinduced bimolecular electron transfer from aromatic amines to pentafluorophenyl porphyrin combined with ultrafast charge recombination persistence with Marcus inverted regionVenkatesh, Yeduru / Munisamy, Venkatesan / Ramakrishna, Bheerappagari et al. | 2017
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Correction: Folding kinetics of a polymerVorselaars, Bart / Růžička, Štěpán / Quigley, David et al. | 2017
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Back cover| 2017
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Importance of polyelectrolyte modification for rectifying the ionic current in conically shaped nanochannelsElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp07693aHsu, Jyh-Ping et al. | 2017
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Shaping thin film growth and microstructure pathways via plasma and deposition energy: a detailed theoretical, computational and experimental analysisElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp06003jSahu, Bibhuti Bhusan et al. | 2017
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Anions coordinating anions: analysis of the interaction between anionic Keplerate nanocapsules and their anionic ligandsElectronic supplementary information (ESI) available: Total bonding energies of all systems in PDF. See DOI: 10.1039/c6cp08511cMelgar, Dolores et al. | 2017
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Enhanced adsorption of CO2 at steps of ultrathin ZnO: the importance of Zn-O geometry and coordinationElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp08379jDeng, Xingyi et al. | 2017
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Covalent functionalization of polyhedral graphitic particles synthesized by arc discharge from graphiteElectronic supplementary information (ESI) available: TGA under helium and mass spectrometry of treated astralenes. Functionalized astralenes with bromine-containing groups. See DOI: 10.1039/c6cp08568gVoss, E et al. | 2017
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Exciton-vibrational resonance and dynamics of charge separation in the photosystem II reaction centerElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp07308eNovoderezhkin, Vladimir I et al. | 2017
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Mode specific THz spectra of solvated amino acids using the AMOEBA polarizable force fieldElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp07388cEsser, Alexander et al. | 2017
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Effect of Ag and Pd promotion on CH4 selectivity in Fe(100) Fischer-Tröpsch catalysisElectronic supplementary information (ESI) available: Table S1: adsorption geometries over cluster-surface analogs and plane-wave slab models. See DOI: 10.1039/c6cp07116cPsarras, Peter C et al. | 2017
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Do grain boundaries dominate non-radiative recombination in CH3NH3PbI3 perovskite thin films?Electronic supplementary information (ESI) available. See DOI: 10.1039/c6cp08770aYang, Mengjin et al. | 2017
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Systematic investigation of the SERS efficiency and SERS hotspots in gas-phase deposited Ag nanoparticle assembliesElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp08513jHe, L. B et al. | 2017
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Electron tunnelling and hopping effects on the temperature coefficient of resistance of carbon nanotube/polymer nanocompositesElectronic supplementary information (ESI) available: The supporting information contains further details regarding total energy minimization and parametric studies. See DOI: 10.1039/c6cp08115kGong, S et al. | 2017
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Influence of functional groups on water splitting in carbon nanodot and graphitic carbon nitride composites: a theoretical mechanism studyElectronic supplementary information (ESI) available: Spatial distributions of electronic orbitals and excitons, electrostatic potential of C-Dot/g-C3N4, convergence of some results with respect to the C-Dot size and GW calculation parameters. See DOI: 10.1039/c6cp08622eFeng, Jin et al. | 2017