PCCP. Physical Chemistry Chemical Physics - An International Journal
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.
Inhaltsverzeichnis
- 131
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The impact of carbon coating on the synthesis and properties of α′′-Fe16N2 powdersElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp00737fBridges, C. A et al. | 2016
- 132
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Expanding the applicability of electrostatic potentials to the realm of transition statesElectronic supplementary information (ESI) available: Effects of various basis sets and methodology on energetics of the reaction, OH + NO2 → HNO3 are shown in Tables S1 and S2 respectively. Computed ESP maps of the transition state for this reaction is also shown in Fig. S1. Cartesian co-ordinates of the optimized geometries of the stationary points for this reaction are also provided. Geometries as well as the Cartesian coordinates of the stationary points for the other reactions, OH + NO → HONO, HN + NO2 → HNNO2, OH + SO2 → HOSO2, and HN + NO → HNNO are also provided. ESP maps for all the reactants are provided in the Fig. S2. See DOI: 10.1039/c6cp01506aBhasi, Priya et al. | 2016
- 12380
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Inside front cover| 2016
- 1244
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Two-photon absorption of ligand-protected Ag15 nanoclusters. Towards a new class of nonlinear optics nanomaterialsElectronic supplementary information (ESI) available: Analysis of transitions of one and two-photon absorption for Ag15SH11. Two-photon emission spectra at different pump powers for Ag15SG11. See DOI: 10.1039/c6cp00207bSanader, eljka et al. | 2016
- 1249
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High-field dissolution dynamic nuclear polarization of [1-13C]pyruvic acidElectronic supplementary information (ESI) available: Experimental materials and methods. See DOI: 10.1039/c6cp00589fYoshihara, Hikari A. I et al. | 2016
- 1255
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A new record excited state 3MLCT lifetime for metalorganic iron(ii) complexesElectronic supplementary information (ESI) available: Compound characterization, computational methods, photophysics details and additional data. See DOI: 10.1039/c6cp01418fLiu, Li et al. | 2016
- 1261
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In situ pore-forming alginate hydrogel beads loaded with in situ formed nano-silver and their catalytic activityElectronic supplementary information (ESI) available: Additional experimental data of XRD, SEM images, UV-Vis absorption spectra and videos. See DOI: 10.1039/c6cp00872kWang, Qin et al. | 2016
- 1264
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Preparation of titanate nanosheets and nanoribbons by exfoliation of amine intercalated titanatesElectronic supplementary information (ESI) available: Variation of basal spacing of amine-titanates with chain length, IR spectra of amine intercalated titanates, extent of exfoliation and t1/2 plots. See DOI: 10.1039/c6cp01624cJeffery, A. Anto et al. | 2016
- 1277
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The relative diffusive transport rate of SrI2 in water changes over the nanometer length scale as measured by coherent quasielastic neutron scatteringElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp05663bRubinson, Kenneth A et al. | 2016
- 1281
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Dihydrogen bond interactions as a result of H2 cleavage at Cu, Ag and Au centresElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp00046kGrabowski, S awomir J et al. | 2016
- 1286
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Diffusion of macromolecules in a polymer hydrogel: from microscopic to macroscopic scalesElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp07781hSandrin, D et al. | 2016
- 12920
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A van der Waals density functional investigation of carboranethiol self-assembled monolayers on Au(111)Mete, Ersen / Yılmaz, Ayşen / Danışman, Mehmet Fatih et al. | 2016
- 12905
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Two novel silicon phases with direct band gapsFan, Qingyang / Chai, Changchun / Wei, Qun et al. | 2016
- 13130
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Correction: Water-mediated long-range interactions between the internal vibrations of remote proteinsKuffel, Anna / Zielkiewicz, Jan et al. | 2016
- 1318
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Direct observation of nanoparticle multiple-ring pattern formation during droplet evaporation with dark-field microscopyElectronic supplementary information (ESI) available: Further data. See DOI: 10.1039/c6cp00593dLi, Hui et al. | 2016
- 1318
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High-performance organic broadband photomemory transistors exhibiting remarkable UV-NIR responseElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp00432fDu, Lili et al. | 2016
- 1326
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Zeta potential-assisted sorption of uranyl tricarbonate complex from aqueous solution by polyamidoxime-functionalized colloidal particlesElectronic supplementary information (ESI) available: Experimental details for synthesis of block copolymers; NMR spectra, FT-IR spectra, SEM images, particle size distribution, Zeta potential curves. See DOI: 10.1039/c6cp01234eZhang, Lixia et al. | 2016
- 1333
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The role of plasma chemistry on functional silicon nitride film properties deposited at low-temperature by mixing two frequency powers using PECVDElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp00986gSahu, B. B et al. | 2016
- 1345
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Investigation of sodium insertion-extraction in olivine NaxFePO4 (0 ≤ x ≤ 1) using first-principles calculationsElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp00762gSaracibar, A et al. | 2016
- 13052
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Coarse kMC-based replica exchange algorithms for the accelerated simulation of protein folding in explicit solventPeter, Emanuel K. / Shea, Joan-Emma / Pivkin, Igor V. et al. | 2016
- 13066
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Measurement of a new parameter representing the gas transport properties of the catalyst layers of polymer electrolyte fuel cellsIden, Hiroshi / Ohma, Atsushi / Tokunaga, Tomomi et al. | 2016
- 13074
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Microwave-enhanced electrochemical cycling performance of the LiNi0.2Mn1.8O4 spinel cathode material at elevated temperatureRaju, Kumar / Nkosi, Funeka P. / Viswanathan, Elumalai et al. | 2016
- 1384
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Theoretical studies on CO2 capture behavior of quaternary ammonium-based polymeric ionic liquidsElectronic supplementary information (ESI) available: Fig. S1 shows the optimized structures of model compounds of PILs with different anions and hydrated water molecules, whose steady conformers are shown in Fig. S2, whose atoms in molecules (AIM) analysis is shown in Fig. S3 and whose electrostatic potential maps are shown in Fig. S4. Table S1 shows electron density (ρ) and Laplacian of the electron density (∇2ρ) in the BCPs of H-bonds displayed in Fig. S3. Fig. S5 shows direct interaction of CO2 and model compounds of P[VBTEA][CO32−]. See DOI: 10.1039/c5cp07229hWang, Tao et al. | 2016
- 12379
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Front cover| 2016
- 12381
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Contents list| 2016
- 12404
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Two-photon absorption of ligand-protected Ag15 nanoclusters. Towards a new class of nonlinear optics nanomaterialsSanader, Željka / Krstić, Marjan / Russier-Antoine, Isabelle et al. | 2016
- 12409
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High-field dissolution dynamic nuclear polarization of [1-13C]pyruvic acidYoshihara, Hikari A. I. / Can, Emine / Karlsson, Magnu et al. | 2016
- 12414
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Chiral phosphorus nanotubes: structure, bonding, and electronic propertiesFernández-Escamilla, H. N. / Quijano-Briones, J. J. / Tlahuice-Flores, A. et al. | 2016
- 12414
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Chiral phosphorus nanotubes: structure, bonding, and electronic propertiesElectronic supplementary information (ESI) available: Relaxed unit cell of all studied structures, BOMD simulation snapshots, and graphs of bond lengths are provided. See DOI: 10.1039/c6cp01869fFernández-Escamilla, H. N et al. | 2016
- 12419
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Refolding effects of partially immiscible ammonium-based ionic liquids on the urea-induced unfolded lysozyme structureBisht, Meena / Kumar, Awanish / Venkatesu, Pannuru et al. | 2016
- 12419
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Refolding effects of partially immiscible ammonium-based ionic liquids on the urea-induced unfolded lysozyme structureElectronic supplementary information (ESI) available: Details of materials and methods. See DOI: 10.1039/c6cp01022aBisht, Meena et al. | 2016
- 12423
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Sequential detection of multiple phase transitions in model biological membranes using a red-emitting conjugated polyelectrolyteHouston, Judith E. / Kraft, Mario / Scherf, Ullrich et al. | 2016
- 12423
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Sequential detection of multiple phase transitions in model biological membranes using a red-emitting conjugated polyelectrolyteElectronic supplementary information (ESI) available: Synthesis of P3Anionic, preparation of DPPC vesicles, instrumental methods, fluorescence, representative correlogram and phase diagram for DLS and ζ, respectively, DLS data, DSC thermograms and AFM images. See DOI: 10.1039/c6cp01553kHouston, Judith E et al. | 2016
- 12428
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Over 75% incident-photon-to-current efficiency without solid electrodesElectronic supplementary information (ESI) available: Photoelectrochemical cell compositions and details of LED illumination. See DOI: 10.1039/c6cp02231fPlana, D et al. | 2016
- 12428
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Over 75% incident-photon-to-current efficiency without solid electrodesPlana, D. / Bradley, K. A. / Tiwari, D. et al. | 2016
- 12434
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New insight into the structure of the C60Sc20 cluster: bonding, vibrational and optical propertiesTlahuice-Flores, A. et al. | 2016
- 12438
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The removal of disulfide bonds in amylin oligomers leads to the conformational change of the ‘native’ amylin oligomersWineman-Fisher, Vered / Tudorachi, Lucia / Nissim, Einav et al. | 2016
- 12438
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The removal of disulfide bonds in amylin oligomers leads to the conformational change of the 'native' amylin oligomersElectronic supplementary information (ESI) available: Constructed models, MD protocol, analysis details, values for conformational energies, populations, and helicity pitch values provided in tables and additional structural features demonstrated in Fig. S1-S12. See DOI: 10.1039/c6cp01196aWineman-Fisher, Vered et al. | 2016
- 12443
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Electron spin relaxation in cryptochrome-based magnetoreceptionKattnig, Daniel R. / Solov'yov, Ilia A. / Hore, P. J. et al. | 2016
- 12443
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Electron spin relaxation in cryptochrome-based magnetoreceptionElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp06731fKattnig, Daniel R et al. | 2016
- 12457
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Modeling the tyrosine–sugar interactions in supersonic expansions: glucopyranose–phenol clustersUsabiaga, Imanol / González, Jorge / Arnáiz, Pedro F. et al. | 2016
- 12466
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Moisture effects on the electrochemical reaction and resistance switching at Ag/molybdenum oxide interfacesElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp00823bYang, Chuan-Sen et al. | 2016
- 12466
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Moisture effects on the electrochemical reaction and resistance switching at Ag/molybdenum oxide interfacesYang, Chuan-Sen / Shang, Da-Shan / Chai, Yi-Sheng et al. | 2016
- 12476
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Understanding the morphology of solution processed fullerene-free small molecule bulk heterojunction blendsNamepetra, Andrew / Kitching, Elizabeth / Eftaiha, Ala'a F. et al. | 2016
- 12476
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Understanding the morphology of solution processed fullerene-free small molecule bulk heterojunction blendsElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp01269hNamepetra, Andrew et al. | 2016
- 12486
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Improved electron transport properties of n-type naphthalenediimide polymers through refined molecular ordering and orientation induced by processing solventsElectronic supplementary information (ESI) available: Cyclic voltammograms, DFT data, additional AFM, and GIXD profiles. See DOI: 10.1039/c6cp01314gAn, Yujin et al. | 2016
- 12486
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Improved electron transport properties of n-type naphthalenediimide polymers through refined molecular ordering and orientation induced by processing solventsAn, Yujin / Long, Dang Xuan / Kim, Yiho et al. | 2016
- 12494
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Prevention of thermal- and moisture-induced degradation of the photoluminescence properties of the Sr2Si5N8:Eu2+ red phosphor by thermal post-treatment in N2–H2Zhang, Chenning / Uchikoshi, Tetsuo / Xie, Rong-Jun et al. | 2016
- 12505
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Electronic structures and second hyperpolarizabilities of alkaline earth metal complexes end-capped with NA2 (A = H, Li, Na)Banerjee, Paramita / Nandi, Prasanta K. et al. | 2016
- 12521
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Tight binding model of conformational disorder effects on the optical absorption spectrum of polythiophenesBombile, Joel H. / Janik, Michael J. / Milner, Scott T. et al. | 2016
- 12534
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The flux dynamics behavior of the two competing high temperature superconducting phases in underdoped LaCuO4.06Di Gioacchino, D. / Puri, A. / Marcelli, A. et al. | 2016
- 12541
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Solid-state NMR and DFT predictions of differences in COOH hydrogen bonding in odd and even numbered n-alkyl fatty acidsElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp00416dPowell, Jacob et al. | 2016
- 12541
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Solid-state NMR and DFT predictions of differences in COOH hydrogen bonding in odd and even numbered n-alkyl fatty acidsPowell, Jacob / Kalakewich, Keyton / Uribe-Romo, Fernando J. et al. | 2016
- 12550
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A new record excited state 3MLCT lifetime for metalorganic iron(ii) complexesLiu, Li / Duchanois, Thibaut / Etienne, Thibaud et al. | 2016
- 12557
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Energy-resolved collision-induced dissociation of non-covalent ions: charge- and guest-dependence of decomplexation reaction efficienciesElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp01026aCarroy, Glenn et al. | 2016
- 12557
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Energy-resolved collision-induced dissociation of non-covalent ions: charge- and guest-dependence of decomplexation reaction efficienciesCarroy, Glenn / Lemaur, Vincent / De Winter, Julien et al. | 2016
- 12569
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Phase diagram and physical properties of iridium tetraboride from first principlesLi, Xiaofeng / Wang, Haiyan / Lv, Jian et al. | 2016
- 12576
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Supramolecular 1-D polymerization of DNA origami through a dynamic process at the 2-dimensionally confined air–water interfaceYonamine, Yusuke / Cervantes-Salguero, Keitel / Minami, Kosuke et al. | 2016
- 12576
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Supramolecular 1-D polymerization of DNA origami through a dynamic process at the 2-dimensionally confined air-water interfaceElectronic supplementary information (ESI) available: Experimental details and additional AFM data are shown. See DOI: 10.1039/c6cp01586gYonamine, Yusuke et al. | 2016
- 12582
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The inhibitory mechanism of a fullerene derivative against amyloid-β peptide aggregation: an atomistic simulation studySun, Yunxiang / Qian, Zhenyu / Wei, Guanghong et al. | 2016
- 12582
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The inhibitory mechanism of a fullerene derivative against amyloid-b peptide aggregation: an atomistic simulation studySun, Y. / Qian, Z. / Wei, G. et al. | 2016
- 12582
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The inhibitory mechanism of a fullerene derivative against amyloid-β peptide aggregation: an atomistic simulation studyElectronic supplementary information (ESI) available: This includes the temperature list of REMD simulation for Aβ-dimer and Aβ-dimer + DMF systems, two tables and 11 figures: the chemical structure of DMF molecules, the initial conformation of the Aβ1-42 peptides, the initial conformation of the Aβ1-42 dimer setup in our REMD simulations, and convergence check for the REMD runs of Aβ-dimer and Aβ-dimer + DMF systems using several parameters (including radius of gyration (Rg) and the number of hydrogen bonds (H-bonds)), secondary structure propensity as a function of each secondary structure (including coil, β-sheet, β-bridge, bend, turn and helix), secondary structure contents (including coil, β-sheet) of each residue at 310 K using two time windows (220-280 ns and 280-340 ns), the time evolution of temperature swapping of one representative replica in temperature space, several parameters (including coil and β-sheet percentage, the number of inter-chain H-bonds, and Rg of the dimer) of the 54 replicas from 306 to 417 K at two different time points (t = 220 and 340 ns). See DOI: 10.1039/c6cp01014hSun, Yunxiang et al. | 2016
- 12592
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A comparative computational study on hydrogen adsorption on the Ag+, Cu+, Mg2+, Cd2+, and Zn2+ cationic sites in zeolitesKozyra, Paweł / Piskorz, Witold et al. | 2016
- 12604
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Preparation of titanate nanosheets and nanoribbons by exfoliation of amine intercalated titanatesJeffery, A. Anto / Pradeep, A. / Rajamathi, Michael et al. | 2016
- 12610
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In situ pore-forming alginate hydrogel beads loaded with in situ formed nano-silver and their catalytic activityWang, Qin / Liu, Shanshan / Wang, Hong et al. | 2016
- 12616
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Flexible magnetic filaments under the influence of external magnetic fields in the limit of infinite dilutionCerdà, Joan J. / Sánchez, Pedro A. / Lüsebrink, Daniel et al. | 2016
- 12626
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Optical characterizations of the surface states in hybrid lead–halide perovskitesKong, Weiguang / Ding, Tao / Bi, Gang et al. | 2016
- 12626
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Optical characterizations of the surface states in hybrid lead-halide perovskitesElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp00325gKong, Weiguang et al. | 2016
- 12633
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Strange kinetics of bulk-mediated diffusion on lipid bilayersKrapf, Diego / Campagnola, Grace / Nepal, Kanti et al. | 2016
- 12642
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Activation and conformational dynamics of a class B G-protein-coupled glucagon receptorLi, Yang / Sun, Jixue / Li, Dongmei et al. | 2016
- 12651
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Effects of the charge-transfer reorganization energy on the open-circuit voltage in small-molecular bilayer organic photovoltaic devices: comparison of the influence of deposition rates of the donorLee, Chih-Chien / Su, Wei-Cheng / Chang, Wen-Chang et al. | 2016
- 12651
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Effects of the charge-transfer reorganization energy on the open-circuit voltage in small-molecular bilayer organic photovoltaic devices: comparison of the influence of deposition rates of the donorElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp00184jLee, Chih-Chien et al. | 2016
- 12662
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Ozone uptake on glassy, semi-solid and liquid organic matter and the role of reactive oxygen intermediates in atmospheric aerosol chemistryBerkemeier, Thoma / Steimer, Sarah S. / Krieger, Ulrich K. et al. | 2016
- 12662
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Ozone uptake on glassy, semi-solid and liquid organic matter and the role of reactive oxygen intermediates in atmospheric aerosol chemistryElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp00634eBerkemeier, Thomas et al. | 2016
- 12675
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Theoretical insights on the catalytic activity and mechanism for oxygen reduction reaction at Fe and P codoped grapheneHe, Feng / Li, Kai / Xie, Guangyou et al. | 2016
- 12675
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Theoretical insights on the catalytic activity and mechanism for oxygen reduction reaction at Fe and P codoped grapheneElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp01570kHe, Feng et al. | 2016
- 12682
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Phase stability of the nanolaminates V2Ga2C and (Mo1−xVx)2Ga2C from first-principles calculationsThore, A. / Dahlqvist, M. / Alling, B. et al. | 2016
- 12682
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Phase stability of the nanolaminates V2Ga2C and (Mo1−xVx)2Ga2C from first-principles calculationsElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp00802jThore, A et al. | 2016
- 12689
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Propagation of the change in the membrane potential using a biocell-modelElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp07446kTakano, Yoshinari et al. | 2016
- 12689
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Propagation of the change in the membrane potential using a biocell-modelTakano, Yoshinari / Shirai, Osamu / Kitazumi, Yuki et al. | 2016
- 12696
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Determination of accurate electron chiral asymmetries in fenchone and camphor in the VUV range: sensitivity to isomerism and enantiomeric purityNahon, Laurent / Nag, Lipsa / Garcia, Gustavo A. et al. | 2016
- 12707
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The relative diffusive transport rate of SrI2 in water changes over the nanometer length scale as measured by coherent quasielastic neutron scatteringRubinson, Kenneth A. / Faraone, Antonio et al. | 2016
- 12716
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Role of ligand–ligand vs. core–core interactions in gold nanoclustersMilowska, Karolina Z. / Stolarczyk, Jacek K. et al. | 2016
- 12716
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Role of ligand-ligand vs. core-core interactions in gold nanoclustersElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp06795bMilowska, Karolina Z et al. | 2016
- 12725
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Dynamical properties of two- and three-dimensional colloidal clusters of six particlesFačkovec, B. / Morgan, J. W. R. / Wales, D. J. et al. | 2016
- 12733
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Impact of chirality on the photoinduced charge transfer in linked systems containing naproxen enantiomersKhramtsova, E. A. / Sosnovsky, D. V. / Ageeva, A. A. et al. | 2016
- 12733
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Impact of chirality on the photoinduced charge transfer in linked systems containing naproxen enantiomersElectronic supplementary information (ESI) available: Description of the applied experimental procedures as well as details on the computational methods and approximations used in the simulation of the CIDNP data. Also, the synthesis details of the studied compounds and their characterization. See DOI: 10.1039/c5cp07305gKhramtsova, E. A et al. | 2016
- 12742
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A spin-Seebeck diode with a negative differential spin-Seebeck effect in a hydrogen-terminated zigzag silicene nanoribbon heterojunctionFu, Hua-Hua / Gu, Lei / Wu, Dan-Dan et al. | 2016
- 12748
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Study of the inorganic substitution in a functionalized UiO-66 metal-organic frameworkElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp08070cYasin, Alhassan Salman et al. | 2016
- 12748
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Study of the inorganic substitution in a functionalized UiO-66 metal–organic frameworkYasin, Alhassan Salman / Li, Jiangtian / Wu, Nianqiang et al. | 2016
- 12755
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Proline cis–trans isomerization and its implications for the dimerization of analogues of cyclopeptide stylostatin 1: a combined computational and experimental studyLópez-Martínez, C. / Flores-Morales, P. / Cruz, M. et al. | 2016
- 12755
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Proline cis-trans isomerization and its implications for the dimerization of analogues of cyclopeptide stylostatin 1: a combined computational and experimental studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp05937bLópez-Martínez, C et al. | 2016
- 12768
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A magnetosome chain viewed as a bio-elastic magnetMeyra, Ariel G. / Zarragoicoechea, Guillermo J. / Kuz, Victor A. et al. | 2016
- 12774
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Conformational stabilities of iminoallantoin and its base pairs in DNA: implications for mutagenicityJena, N. R. / Bansal, Manju / Mishra, P. C. et al. | 2016
- 12774
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Conformational stabilities of iminoallantoin and its base pairs in DNA: implications for mutagenicityElectronic supplementary information (ESI) available: The structures of different tautomers of Ia, binding energies of different complexes involving Ia-R and Ia-S and optimized structures of all complexes involving Ia-R and Ia-S. See DOI: 10.1039/c6cp02212jJena, N. R et al. | 2016
- 12784
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Progress in the Raman spectra analysis of covalently functionalized multiwalled carbon nanotubes: unraveling disorder in graphitic materialsRebelo, Susana L. H. / Guedes, Alexandra / Szefczyk, Monika E. et al. | 2016
- 12784
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Progress in the Raman spectra analysis of covalently functionalized multiwalled carbon nanotubes: unraveling disorder in graphitic materialsElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp06519dRebelo, Susana L. H et al. | 2016
- 12797
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Ionic liquid nanostructure enables alcohol self assemblyMurphy, Thoma / Hayes, Robert / Imberti, Silvia et al. | 2016
- 12810
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Dihydrogen bond interactions as a result of H2 cleavage at Cu, Ag and Au centresGrabowski, Sławomir J. / Ruipérez, Fernando et al. | 2016
- 12819
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The adsorption and activation of NO on silver clusters with sizes up to one nanometer: interactions dominated by electron transfer from silver to NOElectronic supplementary information (ESI) available: Mass spectra in Fig. SP1 show the reaction products of Agn± and NO at 120 K and 150 K, with a NO flow rate at 0.01 sccm. See DOI: 10.1039/c6cp01156jMa, Jun et al. | 2016
- 12819
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The adsorption and activation of NO on silver clusters with sizes up to one nanometer: interactions dominated by electron transfer from silver to NOMa, Jun / Cao, Xizi / Liu, Hao et al. | 2016
- 12828
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Temperature and pressure effects on GFP mutants: explaining spectral changes by molecular dynamics simulations and TD-DFT calculationsElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp01274dJacchetti, Emanuela et al. | 2016
- 12828
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Temperature and pressure effects on GFP mutants: explaining spectral changes by molecular dynamics simulations and TD-DFT calculationsJacchetti, Emanuela / Gabellieri, Edi / Cioni, Patrizia et al. | 2016
- 12839
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Ultrafast spectroscopy, superluminescence and theoretical modeling of a two-photon absorbing fluorene derivativeElectronic supplementary information (ESI) available: A detailed description of the setup for transient absorption measurements. See DOI: 10.1039/c6cp01393gKurhuzenkau, S. A et al. | 2016
- 12839
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Ultrafast spectroscopy, superluminescence and theoretical modeling of a two-photon absorbing fluorene derivativeKurhuzenkau, S. A. / Woodward, A. W. / Yao, S. et al. | 2016
- 12847
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Overcoming artificial broadening in Gd3+–Gd3+ distance distributions arising from dipolar pseudo-secular terms in DEER experimentsCohen, Marie Ramirez / Frydman, Veronica / Milko, Petr et al. | 2016
- 12847
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Overcoming artificial broadening in Gd3+-Gd3+ distance distributions arising from dipolar pseudo-secular terms in DEER experimentsElectronic supplementary information (ESI) available: Primary DEER data model compound 7, Ka-band DEER data, additional DFT optimization data and discussion, EPR simulations and primary DEER data for T4 lysozyme. See DOI: 10.1039/c6cp00829aCohen, Marie Ramirez et al. | 2016
- 12860
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Diffusion of macromolecules in a polymer hydrogel: from microscopic to macroscopic scalesSandrin, D. / Wagner, D. / Sitta, C. E. et al. | 2016
- 12877
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A simulation-guided fluorescence correlation spectroscopy tool to investigate the protonation dynamics of cytochrome c oxidaseWolf, A. / Schneider, C. / Kim, T.-Y. et al. | 2016
- 12877
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A simulation-guided fluorescence correlation spectroscopy tool to investigate the protonation dynamics of cytochrome c oxidaseElectronic supplementary information (ESI) available: Further information on experimental data. See DOI: 10.1039/c5cp07925jWolf, A et al. | 2016
- 12886
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Positron annihilation and nuclear magnetic resonance study of the phase behavior of water confined in mesopores at different levels of hydrationMaheshwari, Priya / Dutta, Dhanadeep / Mukherjee, Saurabh et al. | 2016
- 12886
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Positron annihilation and nuclear magnetic resonance study of the phase behavior of water confined in mesopores at different levels of hydrationElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp01603kMaheshwari, Priya et al. | 2016
- 12896
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The salts of chloronium ions R–Cl+–R (R = CH3 or CH2Cl): formation, thermal stability, and interaction with chloromethanesStoyanov, Evgenii S. et al. | 2016
- 12914
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Investigation of magnetic and electronic properties of transition metal doped Sc2CT2 (T = O, OH or F) using a first principles studyYang, Jianhui / Luo, Xuepiao / Zhang, Shaozheng et al. | 2016
- 12928
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Excitonic linewidth of organic quantum wires generated in reduced dimensionality matricesBarisien, Thierry / Legrand, Laurent / Mu, Zhao et al. | 2016
- 12928
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Excitonic linewidth of organic quantum wires generated in reduced dimensionality matricesElectronic supplementary information (ESI) available: Illustration of sample elaboration protocol, details of the derivation leading to temperature dependence of excitonic linewidths and additional comments. See DOI: 10.1039/c6cp00629aBarisien, Thierry et al. | 2016
- 12938
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A DFT+U study on the contribution of 4f electrons to oxygen vacancy formation and migration in Ln-doped CeO2Alaydrus, M. / Sakaue, M. / Kasai, H. et al. | 2016
- 12938
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A DFT+U study on the contribution of 4f electrons to oxygen vacancy formation and migration in Ln-doped CeO2Electronic supplementary information (ESI) available. See DOI: 10.1039/c6cp00637jAlaydrus, M et al. | 2016
- 12947
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Ru4+ induced colossal magnetoimpedance in Ru doped perovskite manganite at room temperatureElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp01224hSingh, Brajendra et al. | 2016
- 12947
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Ru4+ induced colossal magnetoimpedance in Ru doped perovskite manganite at room temperatureSingh, Brajendra et al. | 2016
- 12952
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Binary functionalization of H:Si(111) surfaces by alkyl monolayers with different linker atoms enhances monolayer stability and packingArefi, Hadi H. / Nolan, Michael / Fagas, Giorgo et al. | 2016
- 12964
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Comprehensive evaluation of ten docking programs on a diverse set of protein–ligand complexes: the prediction accuracy of sampling power and scoring powerWang, Zhe / Sun, Huiyong / Yao, Xiaojun et al. | 2016
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Comprehensive evaluation of ten docking programs on a diverse set of protein-ligand complexes: the prediction accuracy of sampling power and scoring powerElectronic supplementary information (ESI) available: Fig. S1: distributions of five properties of 1790 FDA approved drugs; Table S1: the unsuccessful docking instances of the individual tested docking program in the benchmark; and Table S2: the formal charge and the number of rotatable bonds of ligands for the 72 failure cases that could not be successfully predicted by any docking program. See DOI: 10.1039/c6cp01555gWang, Zhe et al. | 2016
- 12976
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Photoactive bile salts with critical micellar concentration in the micromolar rangeElectronic supplementary information (ESI) available: Additional UV-vis, steady-state emission and time-resolved spectra and quenching experiments. See DOI: 10.1039/c6cp00813eGomez-Mendoza, Miguel et al. | 2016
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Photoactive bile salts with critical micellar concentration in the micromolar rangeGomez-Mendoza, Miguel / Marin, M. Luisa / Miranda, Miguel A. et al. | 2016
- 12983
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Photo-induced oxidation of the uniquely liganded heme f in the cytochrome b6f complex of oxygenic photosynthesisChauvet, Adrien A. P. / Agarwal, Rachna / Haddad, André al et al. | 2016
- 12983
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Photo-induced oxidation of the uniquely liganded heme f in the cytochrome b6f complex of oxygenic photosynthesisElectronic supplementary information (ESI) available: Heme f signal extraction; fitting procedure; fitting results. See DOI: 10.1039/c6cp01592aChauvet, Adrien A. P et al. | 2016
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Dynamics of human acetylcholinesterase bound to non-covalent and covalent inhibitors shedding light on changes to the water network structurePeters, Judith / Martinez, Nicola / Trovaslet, Marie et al. | 2016
- 13002
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Expanding the applicability of electrostatic potentials to the realm of transition statesBhasi, Priya / Nhlabatsi, Zanele P. / Sitha, Sanyasi et al. | 2016
- 13010
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The impact of carbon coating on the synthesis and properties of aprimeprime-Fe16N2 powdersBridges, C. A. / Rios, O. / Allard, L. F. et al. | 2016
- 13010
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The impact of carbon coating on the synthesis and properties of α′′-Fe16N2 powdersBridges, C. A. / Rios, O. / Allard, L. F. et al. | 2016
- 13018
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Direct observation of nanoparticle multiple-ring pattern formation during droplet evaporation with dark-field microscopyLi, Hui / Luo, Hao / Zhang, Zhen et al. | 2016
- 13026
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Zeta potential-assisted sorption of uranyl tricarbonate complex from aqueous solution by polyamidoxime-functionalized colloidal particlesZhang, Lixia / Huang, Li / Zeng, Zehua et al. | 2016
- 13033
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The role of plasma chemistry on functional silicon nitride film properties deposited at low-temperature by mixing two frequency powers using PECVDSahu, B. B. / Yin, Y. Y. / Tsutsumi, T. et al. | 2016
- 13045
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Investigation of sodium insertion–extraction in olivine NaxFePO4 (0 ≤ x ≤ 1) using first-principles calculationsSaracibar, A. / Carrasco, J. / Saurel, D. et al. | 2016
- 13045
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Investigation of sodium insertion-extraction in olivine NaxFePO4 (0 x<= 1) using first-principles calculationsSaracibar, A. / Carrasco, J. / Saurel, D. et al. | 2016
- 13084
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Theoretical studies on CO2 capture behavior of quaternary ammonium-based polymeric ionic liquidsWang, Tao / Ge, Kun / Chen, Kexian et al. | 2016
- 13092
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Enhanced photophysical properties of plasmonic magnetic metal-alloyed semiconductor heterostructure nanocrystals: a case study for the Ag@Ni/Zn1−xMgxO systemPaul, Sumana / Ghosh, Sirshendu / Saha, Mana et al. | 2016
- 13108
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High-performance organic broadband photomemory transistors exhibiting remarkable UV-NIR responseDu, Lili / Luo, Xiao / Lv, Wenli et al. | 2016
- 13118
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Assessing the formation of weak sodium complexes with negatively charged ligandsBerto, S. / Chiavazza, E. / Canepa, P. et al. | 2016
- 13126
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Correction: One step in situ synthesis of CeO2 nanoparticles grown on reduced graphene oxide as an excellent fluorescent and photocatalyst material under sunlight irradiationKumar, Sachin / Ojha, Animesh K. / Patrice, Donfack et al. | 2016
- 13128
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Correction: Phase transition characteristics in the conductivity of VO2(A) nanowires: size and surface effectsWang, C. Q. / Shao, Jian / Liu, X. L. et al. | 2016
- 13131
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Inside back cover| 2016
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Back cover| 2016
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Activation and conformational dynamics of a class B G-protein-coupled glucagon receptorElectronic supplementary information (ESI) available: Complete citation of ref. 47; schematic representation of the glu-GCGR system used in MD simulation; motions of the ECD with respect to the TMD in the simulation of the apo-GCGR system; scatter plots for the helix III-helix VI distance and the RMSD of the RxxK motif calculated from the 220 ns aMD simulation of the apo-GCGR; time dependences of the helix III-helix VI distance, the RMSD of the RxxK motif, the N O distance between the guanidinium of Arg1732.46 and the hydroxyl of Ser3506.41, the O O distance between the carboxyl of Glu2453.50 and the hydroxyl of Thr3516.42, and the χ1 rotamer of Phe3225.54 in the aMD simulation of the glu-GCGR system; the average number of water molecules in the G-protein binding crevice of the inactive, intermediate and active states of the GCGR; time dependences of the helix III-helix VI distance, the N O distance between the guanidinium of Arg1732.46 and the hydroxyl of Ser3506.41, the O O distance between the carboxyl of Glu2453.50 and the hydroxyl of Thr3516.42, and the χ1 rotamer of Phe3225.54 in the aMD simulation of the apo-GCGR system. See DOI: 10.1039/c6cp00798hLi, Yang et al. | 2016
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A comparative computational study on hydrogen adsorption on the Ag+, Cu+, Mg2+, Cd2+, and Zn2+ cationic sites in zeolitesElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp05493aKozyra, Pawe et al. | 2016
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Determination of accurate electron chiral asymmetries in fenchone and camphor in the VUV range: sensitivity to isomerism and enantiomeric purityElectronic supplementary information (ESI) available: Compilation of literature values, and those obtained in this work of the mean b(+1)1 values for ionization from the HOMO and HOMO−1 orbitals of 1R-4R-(+)-camphor; compilation of literature values, and those obtained in this work of the mean b(+1)1 values for ionization from the HOMO orbital and A band of 1R-4S-(−)-fenchone; observed enantiomeric excesses ratio for camphor and fenchone at the photon energies where both enantiomers were measured; computed isosurface plots showing the electronic density for the HOMO orbitals of 1R,4R-camphor and 1R,4S-fenchone. See DOI: 10.1039/c6cp01293kNahon, Laurent et al. | 2016
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Ionic liquid nanostructure enables alcohol self assemblyElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp01739hMurphy, Thomas et al. | 2016
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Prevention of thermal- and moisture-induced degradation of the photoluminescence properties of the Sr2Si5N8:Eu2+ red phosphor by thermal post-treatment in N2-H2Electronic supplementary information (ESI) available. See DOI: 10.1039/c6cp01102kZhang, Chenning et al. | 2016
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The salts of chloronium ions R-Cl+-R (R = CH3 or CH2Cl): formation, thermal stability, and interaction with chloromethanesElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp00946hStoyanov, Evgenii S et al. | 2016
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Enhanced photophysical properties of plasmonic magnetic metal-alloyed semiconductor heterostructure nanocrystals: a case study for the Ag@Ni/Zn1−xMgxO systemElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp00375cPaul, Sumana et al. | 2016
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Electronic structures and second hyperpolarizabilities of alkaline earth metal complexes end-capped with NA2 (A = H, Li, Na)Electronic supplementary information (ESI) available. See DOI: 10.1039/c5cp07661gBanerjee, Paramita et al. | 2016
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Dynamics of human acetylcholinesterase bound to non-covalent and covalent inhibitors shedding light on changes to the water network structureElectronic supplementary information (ESI) available: Fig. S1 shows MSPF of apo-hAChE, hAChE-HupA and hAChE-soman extracted from IN6 and IN16 data, Fig. S2 represents summed QENS intensities of apo-hAChE and hAChE-soman. See DOI: 10.1039/c6cp00280cPeters, Judith et al. | 2016