PHYSICAL CHEMISTRY CHEMICAL PHYSICS -CAMBRIDGE- ROYAL SOCIETY OF CHEMISTRY
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Table of contents
- 2916
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Theoretical prediction of MXene-like structured Ti3C4 as a high capacity electrode material for Na ion batteriesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp06171dMeng, Qiangqiang et al. | 2017
- 29170
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A ring polymer molecular dynamics study of the OH + H2(D2) reactionCastillo, J. F. / Suleimanov, Y. V. et al. | 2017
- 2924
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Investigating gas sorption in an rht-metal-organic framework with 1,2,3-triazole groupsElectronic supplementary information (ESI) available: Details of parametrization, electronic structure calculations, and grand canonical Monte Carlo methods, pictures of MOF fragments, tables of properties, and additional simulation results. See DOI: 10.1039/c7cp06128eForrest, Katherine A et al. | 2017
- 29031
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Curly arrows, electron flow, and reaction mechanisms from the perspective of the bonding evolution theoryAndrés, Juan / González-Navarrete, Patricio / Safont, Vicent Sixte et al. | 2017
- 2935
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Photodissociation dynamics of fulvenallene and the fulvenallenyl radical at 248 and 193 nmElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05490dRamphal, Isaac A et al. | 2017
- 2942
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At the crossroad of photochemistry and radiation chemistry: formation of hydroxyl radicals in diluted aqueous solutions exposed to ultraviolet radiationElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05125eTomanová, Kate ina et al. | 2017
- 29047
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Accumulation of counterions and coions evaluated by cryogenic XPS as a new tool for describing the structure of electric double layer at the silica/water interfaceŠkvarla, Jiří / Kaňuchová, Mária / Shchukarev, Andrey et al. | 2017
- 29409
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Relative detection sensitivity in ultrafast spectroscopy: state lifetime and laser pulse duration effectsKotsina, Nikoleta / Townsend, Dave et al. | 2017
- 2953
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Hydrogen evolution based on the electrons/protons stored on amorphous TiO2Electronic supplementary information (ESI) available. See DOI: 10.1039/c7cp06067jZeng, Shuwen et al. | 2017
- 2954
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Halogen substitutions leading to enhanced oxygen evolution and oxygen reduction reactions in metalloporphyrin frameworksElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp06187kWannakao, Sippakorn et al. | 2017
- 29057
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Quantum-state-selected integral cross sections for the charge transfer collision of O2+(a4Πu5/2,3/2,1/2,−1/2: v+ = 1–2; J+) [O2+(X2Πg3/2,1/2: v+ = 22–23; J+)] + Ar at center-of-mass collision energies of 0.05–10.00 eVXiong, Bo / Chang, Yih-Chung / Ng, Cheuk-Yiu et al. | 2017
- 2958
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Rotational spectroscopy of the methyl glycidate-water complex: conformation and water and methyl rotor tunnelling motionsElectronic supplementary information (ESI) available: B3LYP-D3BJ calculated energies and constants of the conformers of the methyl glycidate-water complex, observed rotational transition frequencies, DFT calculations of the water tunnelling path, completion of ref. 26. See DOI: 10.1039/c7cp05464eGall, Jason T. A et al. | 2017
- 2961
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Improved ethanol gas sensing performances of a ZnO/Co3O4 composite induced by its flytrap-like structureElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05228fXu, Keng et al. | 2017
- 29660
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Coherent diffractive imaging of graphite nanoparticles using a tabletop EUV sourceXuan Truong, Nguyen / Strashnov, Ilya / Whittaker, Eric et al. | 2017
- 2968
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CO2 reduction catalysis by tunable square-planar transition-metal complexes: a theoretical investigation using nitrogen-substituted carbon nanotube modelsElectronic supplementary information (ESI) available: Bond length, bond angle, total spin angular momentum, d-band center, partial density of states and graphical representation of each TM-4N2V-CNT model and the formation energy of each intermediate. See DOI: 10.1039/c7cp06024fChan, Yu-Te et al. | 2017
- 2968
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Probing the communication of deoxythymidine triphosphate in HIV-1 reverse transcriptase by communication maps and interaction energy studiesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp06386eGnanasekaran, Ramachandran et al. | 2017
- 2977
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Proton conduction in alkali metal ion-exchanged porous ionic crystalsElectronic supplementary information (ESI) available: Experimental details. Crystallographic data (Table S1). TG profiles (Fig. S1). 7Li-MASNMR spectrum (Fig. S2). IR spectra (Fig. S3). Amounts of water sorption as a function of time (Fig. S4). PXRD at high temperature and RH95% (Fig. S5). CCDC 1559458 and 1559459. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c7cp04619gUchida, Sayaka et al. | 2017
- 2984
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Long-range magnetic order in the porous metal-organic framework Ni(pyrazine)[Pt(CN)4]Electronic supplementary information (ESI) available. See DOI: 10.1039/c7cp06310eRodríguez-Velamazán, J. Alberto et al. | 2017
- 2992
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Pure zero-dimensional Cs4PbBr6 single crystal rhombohedral microdisks with high luminescence and stabilityElectronic supplementary information (ESI) available: Experimental details, EDS analysis of Cs4PbBr6 structures, three-dimensional schematic representation of crystal structure. See DOI: 10.1039/c7cp06097aZhang, Haihua et al. | 2017
- 29009
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Front cover| 2017
- 29011
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Contents list| 2017
- 29053
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Hydrogen evolution based on the electrons/protons stored on amorphous TiO2Zeng, Shuwen / Zhang, Ling / Wang, Wenzhong et al. | 2017
- 29057
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Quantum-state-selected integral cross sections for the charge transfer collision of O2+(a4Pu5/2,3/2,1/2,-1/2: v+ = 1-2; J+) [O2+(X2Pg3/2,1/2: v+ = 22-23; J+)] + Ar at center-of-mass collision energies of 0.05-10.00 eVXiong, B. / Chang, Y. C. / Ng, C. Y. et al. | 2017
- 29068
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CO2 reduction catalysis by tunable square-planar transition-metal complexes: a theoretical investigation using nitrogen-substituted carbon nanotube modelsChan, Yu-Te / Tsai, Ming-Kang et al. | 2017
- 29077
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Proton conduction in alkali metal ion-exchanged porous ionic crystalsUchida, Sayaka / Hosono, Reina / Eguchi, Ryo et al. | 2017
- 29084
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Long-range magnetic order in the porous metal–organic framework Ni(pyrazine)[Pt(CN)4]Rodríguez-Velamazán, J. Alberto / Roubeau, Olivier / Poloni, Roberta et al. | 2017
- 29092
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Pure zero-dimensional Cs4PbBr6 single crystal rhombohedral microdisks with high luminescence and stabilityZhang, Haihua / Liao, Qing / Wu, Yishi et al. | 2017
- 29099
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Manipulation of fullerene superstructures by complexing with polycyclic aromatic compoundsTang, Qin / Zhang, Shufang / Liu, Xinbang et al. | 2017
- 29106
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Theoretical prediction of MXene-like structured Ti3C4 as a high capacity electrode material for Na ion batteriesMeng, Qiangqiang / Hu, Alice / Zhi, Chunyi et al. | 2017
- 29114
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Impact of intracellular metallothionein on metal biouptake and partitioning dynamics at bacterial interfacesElectronic supplementary information (ESI) available: Section A: Determination of cell volume fraction . A1. Bacteria imaging using Atomic Force Microscopy (AFM). A2. Evaluation of the relationship between OD600 and cell concentration. Section B: Electrokinetic measurements. Section C: Electroanalytical measurements. C1. Preparation of the thin mercury film electrode (TMFE). C2. AGNES and SCP measurement principles. C3. Experimental protocol for electrochemical measurements. Section D: Addressing metal biosurface sorption as a function of cell volume fraction . D1. Quantification of adsorbed cadmium concentration at the biosurface using Ligand Exchange Technique. D2. Metal adsorption measurements versus and conclusions. Section E: Details on purification of MBP-MT. Section F: Determination of Cd(ii)-MTc complex stability constant from electrochemical measurements. Section G: Construction of a master curve from Cd(ii) depletion kinetic data collected for JW3434 cells (Fig. 1A). See DOI: 10.1039/c7cp05456dPrésent, Romain M et al. | 2017
- 29114
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Impact of intracellular metallothionein on metal biouptake and partitioning dynamics at bacterial interfacesPrésent, Romain M. / Rotureau, Elise / Billard, Patrick et al. | 2017
- 29125
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Nonadiabatic quantum dynamics calculations of transition state spectroscopy of I + HI and I + DI reactions: the existence of long life vibrational bonding resonancesTakayanagi, Toshiyuki et al. | 2017
- 29125
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Nonadiabatic quantum dynamics calculations of transition state spectroscopy of I + HI and I + DI reactions: the existence of long life vibrational bonding resonancesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05478eTakayanagi, Toshiyuki et al. | 2017
- 29134
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Influence of molecular weight on ion-transport properties of polymeric ionic liquidsKeith, Jordan R. / Mogurampelly, Santosh / Aldukhi, Faisal et al. | 2017
- 29134
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Influence of molecular weight on ion-transport properties of polymeric ionic liquidsElectronic supplementary information (ESI) available: Additional data supporting our methods and conclusions. See DOI: 10.1039/c7cp05489kKeith, Jordan R et al. | 2017
- 29146
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Ultrafast excited-state dynamics of 2,4-dimethylpyrroleElectronic supplementary information (ESI) available: Analysis of the photoelectron angular distributions at shorter pump wavelengths. See DOI: 10.1039/c7cp06292cYang, Dongyuan et al. | 2017
- 29146
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Ultrafast excited-state dynamics of 2,4-dimethylpyrroleYang, Dongyuan / Chen, Zhichao / He, Zhigang et al. | 2017
- 29153
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Vibrational autoionization of state-selective jet-cooled methanethiol (CH3SH) investigated with infrared + vacuum-ultraviolet photoionizationXie, Min / Shen, Zhitao / Pratt, S. T. et al. | 2017
- 29153
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Vibrational autoionization of state-selective jet-cooled methanethiol (CH3SH) investigated with infrared + vacuum-ultraviolet photoionizationElectronic supplementary information (ESI) available: Tables: observed and fitted term values of Rydberg series in Fig. 2-4; selected Franck-Condon factors between CH3SH and CH3SH+. Figures: single-photon VUV photoionization efficiency (PIE) spectrum of CH3SH; first derivative plots of the PIE curves in Fig. 2-4. See DOI: 10.1039/c7cp06433kXie, Min et al. | 2017
- 29162
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Axial–equatorial isomerism and semiexperimental equilibrium structures of fluorocyclohexaneJuanes, Marco / Vogt, Natalja / Demaison, Jean et al. | 2017
- 29162
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Axial-equatorial isomerism and semiexperimental equilibrium structures of fluorocyclohexaneElectronic supplementary information (ESI) available: Tables S1-S21. See DOI: 10.1039/c7cp06135hJuanes, Marcos et al. | 2017
- 29177
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A rapid scan vacuum FTIR method for determining diffusion coefficients in viscous and glassy aerosol particlesZhang, Yun / Cai, Chen / Pang, Shu-Feng et al. | 2017
- 29177
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A rapid scan vacuum FTIR method for determining diffusion coefficients in viscous and glassy aerosol particlesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04473aZhang, Yun et al. | 2017
- 29187
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Design of an efficient coherent multi-site single-molecule rectifierPerrin, Mickael L. / Doelman, Matthij / Eelkema, Rienk et al. | 2017
- 29187
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Design of an efficient coherent multi-site single-molecule rectifierElectronic supplementary information (ESI) available: DFT+NEGF calculations on the H-CCH-Cl-CN substituted C4-tetraene molecule for various values of ΓL,R, construction of LMOs and MOs and calculations on the C4-tetraene with 2 sites only. The Supporting Information also provides the xyz-coordinates of the H-CCH-Cl-CN molecule, including the orbitals structure. See DOI: 10.1039/c7cp04456aPerrin, Mickael L et al. | 2017
- 29195
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Asymmetric vanadium flow batteries: long lifespan via an anolyte overhang strategyMu, Di / Zhao, Yang / Yu, Liwei et al. | 2017
- 29204
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Investigating gas sorption in an rht-metal–organic framework with 1,2,3-triazole groupsForrest, Katherine A. / Pham, Tony / Space, Brian et al. | 2017
- 29222
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Catechol–cation adhesion on silica surfaces: molecular dynamics simulationsLi, Yingtu / Liao, Mingrui / Zhou, Jian et al. | 2017
- 29222
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Catechol-cation adhesion on silica surfaces: molecular dynamics simulationsElectronic supplementary information (ESI) available: Details of the force field of silica, simulation results of steered molecular simulations and umbrella sampling. See DOI: 10.1039/c7cp05284gLi, Yingtu et al. | 2017
- 29232
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Band-edge engineering via molecule intercalation: a new strategy to improve stability of few-layer black phosphorusElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05730jZhou, Qionghua et al. | 2017
- 29232
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Band-edge engineering via molecule intercalation: a new strategy to improve stability of few-layer black phosphorusZhou, Qionghua / Li, Qiang / Yuan, Shijun et al. | 2017
- 29237
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Phonon-mediated superconductivity in Mg intercalated bilayer borophenesLiao, Ji-Hai / Zhao, Yin-Chang / Zhao, Yu-Jun et al. | 2017
- 29244
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Adsorption and dissociation of O2 on MoO2(1&cmb.macr;11) surfaces: a DFT studyZhang, Quan / Zhang, Minhua / Wiltowski, Tomasz et al. | 2017
- 29255
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A solution-based single-molecule study of surface-bound PBIs: solvent-mediated environmental effects on molecular flexibilityElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04756hLee, Ji-Eun et al. | 2017
- 29255
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A solution-based single-molecule study of surface-bound PBIs: solvent-mediated environmental effects on molecular flexibilityLee, Ji-Eun / Han, Ye Ri / Ham, Sujin et al. | 2017
- 29263
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Stratification and two glass-like thermal transitions in aged polymer filmsPradipkanti, L. / Chowdhury, Mithun / Satapathy, Dillip K. et al. | 2017
- 29271
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Distribution of aluminum over different T-sites in ferrierite zeolites studied with aluminum valence to core X-ray emission spectroscopyElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05001aBohinc, R et al. | 2017
- 29271
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Distribution of aluminum over different T-sites in ferrierite zeolites studied with aluminum valence to core X-ray emission spectroscopyBohinc, R. / Hoszowska, J. / Dousse, J.-Cl. et al. | 2017
- 29278
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Catalytic reduction of SO2 by CO over Au4Pt2(CO)n and Au6Pt(CO)n clusters: a first-principles studyXie, Wei-Feng / Zhu, Hao-Ran / Wei, Shi-Hao et al. | 2017
- 29287
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Chemical surface exchange of oxygen on CeO2−δ in an O2/H2O atmosphereElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05969hJi, Ho-Il et al. | 2017
- 29287
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Chemical surface exchange of oxygen on CeO2-d in an O2/H2O atmosphereJi, H. I. / Xu, X. / Haile, S. et al. | 2017
- 29287
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Chemical surface exchange of oxygen on CeO2−δ in an O2/H2O atmosphereJi, Ho-Il / Xu, Xin / Haile, Sossina M. et al. | 2017
- 29294
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Current-voltage characteristics and electroresistance in LaMnO3-d/La0.7Ca0.3MnO3/LaAlO3 thin film compositesGadani, K. / Keshvani, M. J. / Rajyaguru, B. et al. | 2017
- 29294
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Current–voltage characteristics and electroresistance in LaMnO3−δ/La0.7Ca0.3MnO3/LaAlO3 thin film compositesGadani, Keval / Keshvani, M. J. / Rajyaguru, Bhargav et al. | 2017
- 29305
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Photodissociation dynamics of fulvenallene and the fulvenallenyl radical at 248 and 193 nmRamphal, Isaac A. / Shapero, Mark / Haibach-Morris, Courtney et al. | 2017
- 29315
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Two-dimensional second-order nonlinear optical spectra: landscape of second-order nonlinear opticsChen, Jiu / Wang, Ming Qian / Zhou, Xin et al. | 2017
- 29321
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Molecular field theory for biaxial nematics formed from liquid crystal dimers and inhibited by the twist-bend nematicTo, T. B. T. / Sluckin, T. J. / Luckhurst, G. R. et al. | 2017
- 29333
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Cu0-Loaded organo-montmorillonite with improved affinity towards hydrogen: an insight into matrix–metal and non-contact hydrogen–metal interactionsSennour, Radia / Shiao, Tze Chieh / Arus, Vasilica Alisa et al. | 2017
- 29333
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Cu0-Loaded organo-montmorillonite with improved affinity towards hydrogen: an insight into matrix-metal and non-contact hydrogen-metal interactionsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04784cSennour, Radia et al. | 2017
- 29344
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Quantitative DFT modeling of product concentration in organometallic reactions: Cu-mediated pentafluoroethylation of benzoic acid chlorides as a case studyJover, Jesú et al. | 2017
- 29344
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Quantitative DFT modeling of product concentration in organometallic reactions: Cu-mediated pentafluoroethylation of benzoic acid chlorides as a case studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05709aJover, Jesús et al. | 2017
- 29354
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Electronic structure and absorption spectra of fluorescent nucleoside analoguesValverde, Danillo / Vasconcelos Sanches de Araujo, Adalberto / Carlos Borin, Antonio et al. | 2017
- 29354
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Electronic structure and absorption spectra of fluorescent nucleoside analoguesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04885hValverde, Danillo et al. | 2017
- 29364
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Spectroscopic identification of the chemical interplay between defects and dopants in Al-doped ZnOBenedetti, S. / Valenti, I. / di Bona, A. et al. | 2017
- 29372
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Pressure induced topological phase transition in layered Bi2S3Yang, Ming / Luo, Yong Zheng / Zeng, Ming Gang et al. | 2017
- 29381
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Thermodynamic assessment of the oxygen reduction activity in aqueous solutionsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05448cTripkovic, Vladimir et al. | 2017
- 29381
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Thermodynamic assessment of the oxygen reduction activity in aqueous solutionsTripkovic, Vladimir et al. | 2017
- 29389
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Influence of the nature of the anchoring group on electron injection processes at dye–titania interfacesArbouch, Imane / Cornil, David / Karzazi, Yasser et al. | 2017
- 29402
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At the crossroad of photochemistry and radiation chemistry: formation of hydroxyl radicals in diluted aqueous solutions exposed to ultraviolet radiationTomanová, Kateřina / Precek, Martin / Múčka, Viliam et al. | 2017
- 29418
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Bipolar charge transfer induced by water: experimental and first-principles studiesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05609eLin, Shi-quan et al. | 2017
- 29418
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Bipolar charge transfer induced by water: experimental and first-principles studiesLin, Shi-quan / Shao, Tian-min et al. | 2017
- 29424
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Stochastic chiral symmetry breaking process besides the deterministic oneElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04674jSilva-Dias, L et al. | 2017
- 29424
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Stochastic chiral symmetry breaking process besides the deterministic oneSilva-Dias, L. / López-Castillo, A. et al. | 2017
- 29429
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Ni supported CdIn2S4 spongy-like spheres: a noble metal free high-performance sunlight driven photocatalyst for hydrogen productionVu, Manh-Hiep / Nguyen, Chinh-Chien / Sakar, M. et al. | 2017
- 29429
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Ni supported CdIn2S4 spongy-like spheres: a noble metal free high-performance sunlight driven photocatalyst for hydrogen productionElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp06085hVu, Manh-Hiep et al. | 2017
- 29438
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Photophysical dynamics of a binuclear Cu(i)-emitter on the fs to μs timescale, in solid phase and in solutionElectronic supplementary information (ESI) available: Including further spectroscopical and theoretical data on the investigated substance. See DOI: 10.1039/c7cp05791aBäppler, F et al. | 2017
- 29438
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Photophysical dynamics of a binuclear Cu(i)-emitter on the fs to μs timescale, in solid phase and in solutionBäppler, F. / Zimmer, M. / Dietrich, F. et al. | 2017
- 29438
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Photophysical dynamics of a binuclear Cu(I)-emitter on the fs to ms timescale, in solid phase and in solutionBappler, F. / Zimmer, M. / Dietrich, F. et al. | 2017
- 29449
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The influence of particle size of amino-functionalized MCM-41 silicas on CO2 adsorptionGatti, G. / Vittoni, C. / Costenaro, D. et al. | 2017
- 29461
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Interplay of twist angle and solvents with two-photon optical channel interference in aryl-substituted BODIPY dyesAlam, Md. Mehboob / Misra, Ramprasad / Ruud, Kenneth et al. | 2017
- 29461
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Interplay of twist angle and solvents with two-photon optical channel interference in aryl-substituted BODIPY dyesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05679fAlam, Md. Mehboob et al. | 2017
- 29472
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Enhanced room-temperature ferromagnetism on (In0.98−xCoxSn0.02)2O3 films: magnetic mechanism, optical and transport propertiesShen, Luhang / An, Yukai / Zhang, Rukang et al. | 2017
- 29483
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Modelling the vibrationally mediated photo-dissociation of acetyleneElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05684bRobertson, Christopher et al. | 2017
- 29483
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Modelling the vibrationally mediated photo-dissociation of acetyleneRobertson, Christopher / Worth, Graham A. et al. | 2017
- 29498
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Impact of iron coordination isomerism on pyoverdine recognition by the FpvA membrane transporter of Pseudomonas aeruginosaBouvier, Benjamin / Cézard, Christine et al. | 2017
- 29508
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Rotational spectroscopy of the methyl glycidate–water complex: conformation and water and methyl rotor tunnelling motionsGall, Jason T. A. / Thomas, Javix / Xie, Fan et al. | 2017
- 29516
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Hydrogen functionalization induced two-dimensional ferromagnetic semiconductor in Mn di-halide systemsUmar Farooq, M. / Khan, Imran / Moaied, Mohammed et al. | 2017
- 29525
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Stacking-enriched magneto-transport properties of few-layer graphenesDo, Thi-Nga / Chang, Cheng-Peng / Shih, Po-Hsin et al. | 2017
- 29534
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Environment-assisted quantum transport through single-molecule junctionsSowa, Jakub K. / Mol, Jan A. / Briggs, G. Andrew D. et al. | 2017
- 29534
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Environment-assisted quantum transport through single-molecule junctionsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp06237kSowa, Jakub K et al. | 2017
- 29540
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Halogen substitutions leading to enhanced oxygen evolution and oxygen reduction reactions in metalloporphyrin frameworksWannakao, Sippakorn / Maihom, Thana / Kongpatpanich, Kanokwan et al. | 2017
- 29549
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Hidden complexities in the reaction of H2O2 and HNO revealed by ab initio quantum chemical investigationsBeckett, Daniel / Edelmann, Marc / Raff, Jonathan D. et al. | 2017
- 29561
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Noncovalent interactions underlying binary mixtures of amino acid based ionic liquids: insights from theoryRao, Soniya S. / Bartolotti, Libero J. / Gejji, Shridhar P. et al. | 2017
- 29561
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Noncovalent interactions underlying binary mixtures of amino acid based ionic liquids: insights from theoryElectronic supplementary information (ESI) available: ESP structures, Infrared spectra and NCI-RDG plots of ion pairs and mixtures. See DOI: 10.1039/c7cp04323fRao, Soniya S et al. | 2017
- 29583
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Investigation of energy band alignments and interfacial properties of rutile NMO2/TiO2 (NM = Ru, Rh, Os, and Ir) by first-principles calculationsYang, Chen / Zhao, Zong-Yan et al. | 2017
- 29594
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Water dynamics in hydrated amorphous materials: a molecular dynamics study of the effects of dehydration in amorphous calcium carbonateSaharay, Moumita / Kirkpatrick, R. Jame et al. | 2017
- 29601
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Improved ethanol gas sensing performances of a ZnO/Co3O4 composite induced by its flytrap-like structureXu, Keng / Yang, Li / Yang, Yong et al. | 2017
- 29608
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Probing the communication of deoxythymidine triphosphate in HIV-1 reverse transcriptase by communication maps and interaction energy studiesGnanasekaran, Ramachandran et al. | 2017
- 29617
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Ionic liquids with anions based on fluorosulfonyl derivatives: from asymmetrical substitutions to a consistent force field modelGouveia, Andreia S. L. / Bernardes, Carlos E. S. / Tomé, Liliana C. et al. | 2017
- 29617
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Ionic liquids with anions based on fluorosulfonyl derivatives: from asymmetrical substitutions to a consistent force field modelElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp06081eGouveia, Andreia S. L et al. | 2017
- 29625
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Entropies of defect association in ceria from first principlesGrieshammer, S. / Martin, M. et al. | 2017
- 29629
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Quantum chemical investigation on the Ir(iii) complexes with an isomeric triazine-based imidazolium carbene ligand for efficient blue OLEDsUrinda, Sharmistha / Das, Goutam / Pramanik, Anup et al. | 2017
- 29641
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Enhanced nonlinear optical response from dihydroxy(5,10,15,20-tetraphenyl porphyrinato)tin(iv) or SnTPP in a fully plastic photonic crystal microcavityElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp06455aVijisha, M. V et al. | 2017
- 29641
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Enhanced nonlinear optical response from dihydroxy(5,10,15,20-tetraphenyl porphyrinato)tin(iv) or SnTPP in a fully plastic photonic crystal microcavityVijisha, M. V. / Sini, V. V. / Siji Narendran, N. K. et al. | 2017
- 29647
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Prediction of topological crystalline insulators and topological phase transitions in two-dimensional PbTe filmsJia, Yi-zhen / Ji, Wei-xiao / Zhang, Chang-wen et al. | 2017
- 29647
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Prediction of topological crystalline insulators and topological phase transitions in two-dimensional PbTe filmsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04679kJia, Yi-zhen et al. | 2017
- 29653
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Understanding the role of co-catalysts on silicon photocathodes using intensity modulated photocurrent spectroscopyElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp06533gThorne, James E et al. | 2017
- 29653
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Understanding the role of co-catalysts on silicon photocathodes using intensity modulated photocurrent spectroscopyThorne, James E. / Zhao, Yanyan / He, Da et al. | 2017
- 29669
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The mobility of proton carriers in phosphate glasses depends on polymerization of the phosphate frameworkYamaguchi, Takuya / Kataoka, Takuya / Tsukuda, Satoshi et al. | 2017
- 29669
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The mobility of proton carriers in phosphate glasses depends on polymerization of the phosphate frameworkElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05241cYamaguchi, Takuya et al. | 2017
- 29676
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Thermodynamic foundations of applications of ab initio methods for determination of the adsorbate equilibria: hydrogen at the GaN(0001) surfaceKempisty, Pawel / Strąk, Paweł / Sakowski, Konrad et al. | 2017
- 29685
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Density functional theory investigation of negative differential resistance and efficient spin filtering in niobium-doped armchair graphene nanoribbonsKumar, Jitendra / Nemade, Harshal B. / Giri, P. K. et al. | 2017
- 29693
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Inside back cover| 2017
- 29694
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Back cover| 2017
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Impact of iron coordination isomerism on pyoverdine recognition by the FpvA membrane transporter of Pseudomonas aeruginosaThe calculations presented herein were performed in part using HPC resources from the MeCS computing platform of Université de Picardie Jules Verne, Amiens, France.Electronic supplementary information (ESI) available: Stereochemistry of iron chelation; additional computational details; comparison of methods for determining the chirality of octahedral complexes; statistics of dihedral angles used to define chirality; convergence of free energy calculations; structures of Λ, Δ and transition states of free and bound PVDI and PVDG173; details of PCA analyses. See DOI: 10.1039/c7cp04529hBouvier, Benjamin et al. | 2017
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Influence of the nature of the anchoring group on electron injection processes at dye-titania interfacesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05638aArbouch, Imane et al. | 2017
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Two-dimensional second-order nonlinear optical spectra: landscape of second-order nonlinear opticsElectronic supplementary information (ESI) available: Full citation of ref. 31. The structures, electronic properties, electronic spectra, two-dimensional 2nd order nonlinear optical spectra, fine scanning of resonant NLO response, and the evolution of hyperpolarizabilities with electron excitations of polymethine and oligo-thiophene chromophores. The analysis of the nature of the major contributions of electron excitations to the β0 of polymethine (n = 18) and oligo-thiophene (n = 10) chromophores. See DOI: 10.1039/c7cp05910hChen, Jiu et al. | 2017
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Manipulation of fullerene superstructures by complexing with polycyclic aromatic compoundsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04553kTang, Qin et al. | 2017
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Stratification and two glass-like thermal transitions in aged polymer filmsElectronic supplementary information (ESI) available: DSC curve of the bulk polystyrene (PS), the relevant figures for two more physically aged PS films which address the concerns regarding the reproducibility of our results presented in the manuscript, and variation of ellipsometric parameters and film thickness with temperature for a freshly prepared PS film. See DOI: 10.1039/c7cp05726aPradipkanti, L et al. | 2017
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The influence of particle size of amino-functionalized MCM-41 silicas on CO2 adsorptionElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05177hGatti, G et al. | 2017
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Asymmetric vanadium flow batteries: long lifespan via an anolyte overhang strategyElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp06249dMu, Di et al. | 2017
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Hidden complexities in the reaction of H2O2 and HNO revealed by ab initio quantum chemical investigationsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05883gBeckett, Daniel et al. | 2017
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Quantum chemical investigation on the Ir(iii) complexes with an isomeric triazine-based imidazolium carbene ligand for efficient blue OLEDsThis paper is dedicated to Prof. P. K. Chattaraj, Department of Chemistry, Indian Institute of Technology, Kharagpur, WB, India on the happy occasion of his reaching sixty.Electronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03299dUrinda, Sharmistha et al. | 2017
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Pressure induced topological phase transition in layered Bi2S3Electronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04583bYang, Ming et al. | 2017