Physical Chemistry Chemical Physics
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
- 18400
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Complexation of carboxylate on smectite surfacesLiu, Xiandong / Lu, Xiancai / Zhang, Yingchun et al. | 2017
- 18105
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Front cover| 2017
- 18106
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Inside front cover| 2017
- 18107
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Contents list| 2017
- 1821
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Extremely permeable porous graphene with high H2/CO2 separation ability achieved by graphene surface rejectionElectronic supplementary information (ESI) available: Schematic images of graphene synthesis and detection of gas permeation through graphene, optical and EDX mapping images, EDX spectra of graphene, XRD, and MD snapshots. See DOI: 10.1039/c7cp03270fShimizu, K et al. | 2017
- 1828
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How to make inert boron nitride nanosheets active for the immobilization of polysulfides for lithium-sulfur batteries: a computational studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp02853aZhao, Yuming et al. | 2017
- 1833
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A two-dimensional van der Waals CdS/germanene heterojunction with promising electronic and optoelectronic properties: DFT + NEGF investigationsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03388eZheng, K et al. | 2017
- 18407
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The role of optical phonons in intermediate layer-mediated thermal transport across solid interfacesLee, Eungkyu / Luo, Tengfei et al. | 2017
- 1855
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Modeling of movement of liquid metal droplets driven by an electric fieldElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp02798bWang, M. F et al. | 2017
- 1858
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Growth of germanium on Au(111): formation of germanene or intermixing of Au and Ge atoms?Electronic supplementary information (ESI) available: Additional information on TOF-DRS spectra with Ne projectiles, LEED patterns, coexistence of Au and Ge atoms in the same atomic layer, STM images, and DFT calculations. See DOI: 10.1039/c7cp02949gCantero, Esteban D et al. | 2017
- 1863
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Gas phase hydration of halogenated benzene cations. Is it hydrogen or halogen bonding?Electronic supplementary information (ESI) available: The experimental setup of the MSIM system (Fig. S1), mass spectra for the hydration of fluorobenzene, chlorobenzene and iodobenzene cations at different temperatures (Fig. S2, S3 and S6) and van't Hoff plots of the first and second hydration steps of fluorobenzene and chlorobenzene cations (Fig. S4 and S5). See DOI: 10.1039/c7cp03778cMason, Kyle A et al. | 2017
- 1866
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Efficient multicolor tunability of ultrasmall ternary-doped LaF3 nanoparticles: energy conversion and magnetic behaviorElectronic supplementary information (ESI) available: TEM and EDS, PL, XAS, M-H at 300 K and 2 K. See DOI: 10.1039/c7cp02235bShrivastava, Navadeep et al. | 2017
- 1874
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Self-assembly of melem on Au(111) and Ag(111): the origin of two different hydrogen bonding configurationsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03862cBao, Meiling et al. | 2017
- 1875
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Schottky barrier and band edge engineering via the interfacial structure and strain for the Pt/TiO2 heterostructureElectronic supplementary information (ESI) available: Fig. S1 shows the layer-resolved density of states (LDOS) for the unstrained Pt/TiO2(001) heterointerfaces; Fig. S2 shows the calculated charge density differences for the unstrained Pt/TiO2(001) heterointerfaces. See DOI: 10.1039/c7cp03453aMa, Xiangchao et al. | 2017
- 18780
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Back cover| 2017
- 18128
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Exploring the chemical kinetics of partially oxidized intermediates by combining experiments, theory, and kinetic modelingHoyermann, Karlheinz / Mauß, Fabian / Olzmann, Matthia et al. | 2017
- 18147
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Room-temperature in-cell EPR spectroscopy: alpha-Synuclein disease variants remain intrinsically disordered in the cellCattani, Julia / Subramaniam, Vinod / Drescher, Malte et al. | 2017
- 18147
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Room-temperature in-cell EPR spectroscopy: alpha-Synuclein disease variants remain intrinsically disordered in the cellElectronic supplementary information (ESI) available: Experimental details, sample preparation, raw data, and analysis. See DOI: 10.1039/c7cp03432fCattani, Julia et al. | 2017
- 18152
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The role of O(1D) in the oxidation mechanism of ethylene by iodosobenzene and other hypervalent moleculesKhan, Shahriar N. / Miliordos, Evangelo et al. | 2017
- 18156
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Molecular origin of urea driven hydrophobic polymer collapse and unfolding depending on side chain chemistryNayar, Divya / Folberth, Angelina / van der Vegt, Nico F. A. et al. | 2017
- 18156
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Molecular origin of urea driven hydrophobic polymer collapse and unfolding depending on side chain chemistryElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01743jNayar, Divya et al. | 2017
- 18162
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Experimental evidence of charge transfer in a functionalized hexavanadate: a high resolution X-ray diffraction studyXu, Xiao / Spasojević-de Biré, Anne / Ghermani, Nour Eddine et al. | 2017
- 18162
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Experimental evidence of charge transfer in a functionalized hexavanadate: a high resolution X-ray diffraction studyElectronic supplementary information (ESI) available: Experimental methods, crystallographic details, structural description, residual density, kappa (κ) and multipole (κ′) coefficients, experimental multipole charge and AIM charge, and experimental electrostatic potential. CCDC 1538838. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c7cp01840aXu, Xiao et al. | 2017
- 18167
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The effect of an external magnetic field on the dealloying process of the Ni–Al alloy in alkaline solutionZhang, Haixia / Wang, Zhifeng / Yang, Mingzhu et al. | 2017
- 18167
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The effect of an external magnetic field on the dealloying process of the Ni-Al alloy in alkaline solutionElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03363jZhang, Haixia et al. | 2017
- 18172
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Mechanistic insight into the thermal activation of Togni's trifluoromethylation reagentsSantschi, Nico / Jelier, Benson J. / Nauser, Thoma et al. | 2017
- 18172
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Mechanistic insight into the thermal activation of Togni's trifluoromethylation reagentsDedicated to Prof. Antonio Togni on account of receiving the 2017 ACS National Award for Creative Work in Fluorine Chemistry.Electronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01396eSantschi, Nico et al. | 2017
- 18178
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Porous organic cage membranes for water desalination: a simulation explorationKong, Xian / Jiang, Jianwen et al. | 2017
- 18178
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Porous organic cage membranes for water desalination: a simulation explorationElectronic supplementary information (ESI) available: Atomic types, non-bonded and bonded potential parameters in POCs, density profiles of water and ions, the effect of membrane flexibility on the pore radius and water flow, and the effect of system size on water flow. See DOI: 10.1039/c7cp02670fKong, Xian et al. | 2017
- 18186
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Conformational behavior and stacking interactions of contorted polycyclic aromaticsElectronic supplementary information (ESI) available: Computational details; optimized Cartesian coordinates. See DOI: 10.1039/c7cp02637dGuan, Yanfei et al. | 2017
- 18186
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Conformational behavior and stacking interactions of contorted polycyclic aromaticsGuan, Yanfei / Jones, Matthew L. / Miller, Alyssa E. et al. | 2017
- 18194
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B-Hp: a nonclassical hydrogen bond or dispersion contact?Fanfrlik, J. / Pecina, A. / Rezac, J. et al. | 2017
- 18194
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B–H⋯π: a nonclassical hydrogen bond or dispersion contact?Fanfrlík, Jindřich / Pecina, Adam / Řezáč, Jan et al. | 2017
- 18201
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Extremely permeable porous graphene with high H2/CO2 separation ability achieved by graphene surface rejectionShimizu, K. / Ohba, T. et al. | 2017
- 18208
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How to make inert boron nitride nanosheets active for the immobilization of polysulfides for lithium–sulfur batteries: a computational studyZhao, Yuming / Yang, Le / Zhao, Jingxiang et al. | 2017
- 18217
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Interaction of organic compounds with chondritic silicate surfaces. Atomistic insights from quantum chemical periodic simulationsRimola, Albert / Trigo-Rodríguez, Josep M. / Martins, Zita et al. | 2017
- 18217
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Interaction of organic compounds with chondritic silicate surfaces. Atomistic insights from quantum chemical periodic simulationsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03504gRimola, Albert et al. | 2017
- 18232
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Porphyrin aggregates decorated MWCNT film for solar light harvesting: influence of J- and H-aggregation on the charge recombination resistance, photocatalysis, and photoinduced charge transfer kineticsElectronic supplementary information (ESI) available: Optical microscope image of the ultra micro electrode tip (Fig. S1), cyclic voltammogram recorded for the 1 mM [Fe(CN)6]3− with 0.1 M KCl at a platinum microelectrode (Fig. S2), optical microscope images of different thickness CNTF on the ITO (Fig. S3), optical microscope images of the J- and H-aggregates formed on the ITO (Fig. S4) and ITO/CNTF (Fig. S5), absorption spectra recorded for the MB aliquots (Fig. S6), results obtained for the recyclability studies (Fig. S7). See DOI: 10.1039/c7cp02815fDevaramani, Samrat et al. | 2017
- 18232
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Porphyrin aggregates decorated MWCNT film for solar light harvesting: influence of J- and H-aggregation on the charge recombination resistance, photocatalysis, and photoinduced charge transfer kineticsDevaramani, Samrat / Shinger, Mahgoub Ibrahim / Ma, Xiaofang et al. | 2017
- 18243
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Coherent intermolecular proton transfer in the acid–base reaction of excited state pyranineHeo, Wooseok / Uddin, Nizam / Park, Jae Woo et al. | 2017
- 18243
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Coherent intermolecular proton transfer in the acid-base reaction of excited state pyranineElectronic supplementary information (ESI) available: Computational details of the QM/EFP MD simulation. Optimized molecular structures of PA and PB. Normal mode of the 246 cm−1 band of PB. The optimized structure of the HPTS-acetate complex obtained from the QM/EFP MD simulation. The distance between the donor and acceptor oxygen atoms after photoexcitation vs. time obtained from the QM/EFP MD simulation. See DOI: 10.1039/c7cp01944kHeo, Wooseok et al. | 2017
- 18252
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Resonances in low-energy electron scattering from para-benzoquinoneLoupas, Alexandra / Gorfinkiel, Jimena D. et al. | 2017
- 18262
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Effect of the cation on the stability of cation–glyme complexes and their interactions with the [TFSA]− anionTsuzuki, Seiji / Mandai, Toshihiko / Suzuki, Soma et al. | 2017
- 18262
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Effect of the cation on the stability of cation-glyme complexes and their interactions with the [TFSA]− anionElectronic supplementary information (ESI) available: Procedures of geometry optimizations, calculations of stabilization enthalpies and free energies, measurements of thermal properties, and X-ray crystallography. Thermal decomposition temperatures. Crystallographic data. Optimized geometries and stabilization energies of the complexes. Crystal structures of [Mg(G3)][TFSA]2 and [Mg(G5)][TFSA]2 complexes. DSC analysis and TG curves. CCDC 1541951. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c7cp02779fTsuzuki, Seiji et al. | 2017
- 18273
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Band structure modification of the thermoelectric Heusler-phase TiFe2Sn via Mn substitutionElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp02744cZou, Tianhua et al. | 2017
- 18273
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Band structure modification of the thermoelectric Heusler-phase TiFe2Sn via Mn substitutionZou, Tianhua / Jia, Tiantian / Xie, Wenjie et al. | 2017
- 18279
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The water dimer reaction OH + (H2O)2 → (H2O)–OH + H2OGao, Aifang / Li, Guoliang / Peng, Bin et al. | 2017
- 18288
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On the outside looking in: rethinking the molecular mechanism of 1,3-dipolar cycloadditions from the perspective of bonding evolution theory. The reaction between cyclic nitrones and ethyl acrylateAdjieufack, A. I. / Ndassa, I. M. / Patouossa, I. et al. | 2017
- 18303
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Chiroptical properties of cryptophane-111Buffeteau, Thierry / Pitrat, Delphine / Daugey, Nicola et al. | 2017
- 18311
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Coulomb couplings in solubilised light harvesting complex II (LHCII): challenging the ideal dipole approximation from TDDFT calculationsLópez-Tarifa, P. / Liguori, Nicoletta / van den Heuvel, Naudin et al. | 2017
- 18321
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Single-photon absorption of isolated collagen mimetic peptides and triple-helix models in the VUV-X energy rangeElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp02527kSchwob, Lucas et al. | 2017
- 18321
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Single-photon absorption of isolated collagen mimetic peptides and triple-helix models in the VUV-X energy rangeSchwob, Luca / Lalande, Mathieu / Rangama, Jimmy et al. | 2017
- 18330
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A two-dimensional van der Waals CdS/germanene heterojunction with promising electronic and optoelectronic properties: DFT + NEGF investigationsZheng, K. / Yang, Q. / Tan, C. J. et al. | 2017
- 18338
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Elasticity-based polymer sorting in active fluids: a Brownian dynamics studyShin, Jaeoh / Cherstvy, Andrey G. / Kim, Won Kyu et al. | 2017
- 18338
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Elasticity-based polymer sorting in active fluids: a Brownian dynamics studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp02947kShin, Jaeoh et al. | 2017
- 18348
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In search of invariants for viscous liquids in the density scaling regime: investigations of dynamic and thermodynamic moduliJedrzejowska, Agnieszka / Grzybowski, Andrzej / Paluch, Marian et al. | 2017
- 18348
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In search of invariants for viscous liquids in the density scaling regime: investigations of dynamic and thermodynamic moduliElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01144jJedrzejowska, Agnieszka et al. | 2017
- 18356
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Highly efficient hydrogen evolution reaction by strain and phase engineering in composites of Pt and MoS2 nano-scrollsHwang, Da Young / Choi, Kyoung Hwan / Park, Jeong Eon et al. | 2017
- 18356
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Highly efficient hydrogen evolution reaction by strain and phase engineering in composites of Pt and MoS2 nano-scrollsElectronic supplementary information (ESI) available: Fig. S1-S7. See DOI: 10.1039/c7cp03495dHwang, Da Young et al. | 2017
- 18366
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Kinetic differences in the intercalation of linear and cyclic penta(ethylene oxide)s into graphite oxide leading to separation by topologyBarroso-Bujans, Fabienne / Alegria, Angel et al. | 2017
- 18366
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Kinetic differences in the intercalation of linear and cyclic penta(ethylene oxide)s into graphite oxide leading to separation by topologyElectronic supplementary information (ESI) available: Evaluation of data, supplemental figures regarding XRD, kinetic data and DSC data. See DOI: 10.1039/c7cp03114aBarroso-Bujans, Fabienne et al. | 2017
- 18372
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Metallomicelle templated transition metal nanostructures: synthesis, characterization, DFT study and catalytic activityElectronic supplementary information (ESI) available: TEM and EDX analysis for polymer capped and bare NPs; DLS for metallomicelles; cmc values for metallosurfactants at different techniques; UV-vis spectra for nitro aromatic reduction reactions using the synthesized NPs. See DOI: 10.1039/c7cp02079aKaur, Ravneet et al. | 2017
- 18372
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Metallomicelle templated transition metal nanostructures: synthesis, characterization, DFT study and catalytic activityKaur, Ravneet / Mehta, S. K. et al. | 2017
- 18383
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A quantitative measure of halogen bond activation in cocrystallizationCarlucci, Lucia / Gavezzotti, Angelo et al. | 2017
- 18383
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A quantitative measure of halogen bond activation in cocrystallizationElectronic supplementary information (ESI) available: Full tables of average bond lengths and distribution curves, and calculated bond energy profiles. See DOI: 10.1039/c7cp03322bCarlucci, Lucia et al. | 2017
- 18389
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Topology of internally constrained polymer chainsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp02145cHeidari, Maziar et al. | 2017
- 18389
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Topology of internally constrained polymer chainsHeidari, Maziar / Satarifard, Vahid / Tans, Sander J. et al. | 2017
- 18394
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Large second harmonic generation from hollow gold nanoprisms: role of plasmon hybridization and structural effectsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03478dHazra, Bidhan et al. | 2017
- 18394
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Large second harmonic generation from hollow gold nanoprisms: role of plasmon hybridization and structural effectsHazra, Bidhan / Das, Kamalika / Chandra, Manabendra et al. | 2017
- 18416
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Two haloid borate crystals with large nonlinear optical responseReshak, A. H. / Auluck, S. et al. | 2017
- 18426
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Coupling effects of the electric field and bending on the electronic and magnetic properties of penta-graphene nanoribbonsHe, C. / Wang, X. F. / Zhang, W. X. et al. | 2017
- 18426
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Coupling effects of the electric field and bending on the electronic and magnetic properties of penta-graphene nanoribbonsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03404kHe, C et al. | 2017
- 18434
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Tuning the oxidation state of manganese oxide nanoparticles on oxygen- and nitrogen-functionalized carbon nanotubes for the electrocatalytic oxygen evolution reactionAntoni, Hendrik / Xia, Wei / Masa, Justu et al. | 2017
- 18434
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Tuning the oxidation state of manganese oxide nanoparticles on oxygen- and nitrogen-functionalized carbon nanotubes for the electrocatalytic oxygen evolution reactionElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp02717fAntoni, Hendrik et al. | 2017
- 18443
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Raman scattering from single WS2 nanotubes in stretched PVDF electrospun fibersGrinberg, Olga / Deng, Shengwei / Zussman, Eyal et al. | 2017
- 18443
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Raman scattering from single WS2 nanotubes in stretched PVDF electrospun fibersElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp00934hGrinberg, Olga et al. | 2017
- 18452
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Exploring the impact of the side-chain length on peptide/RNA binding eventsSbicca, Lola / González, Alejandro López / Gresika, Alexandra et al. | 2017
- 18461
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The role of non-covalent interactions in the self-healing mechanism of disulfide-based polymersFormoso, Elena / Asua, José M. / Matxain, Jon M. et al. | 2017
- 18471
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Tuning the solution organization of cationic polymers through interactions with bovine serum albuminPapagiannopoulos, Aristeidi / Vlassi, Eleni / Pispas, Stergio et al. | 2017
- 18481
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Molecular studies of Cs adsorption sites in inorganic layered materials: the influence of solution concentrationSato, Kiminori / Hunger, Michael et al. | 2017
- 18487
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Large amplitude excitations traveling along the interface in bistable catalytic methanol oxidation on Rh(110)von Boehn, B. / Imbihl, R. et al. | 2017
- 18494
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Phospholipid stabilized gold nanorods: towards improved colloidal stability and biocompatibilitySanthosh, Poornima Budime / Thomas, Neethu / Sudhakar, Swathi et al. | 2017
- 18505
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Modeling of movement of liquid metal droplets driven by an electric fieldWang, M. F. / Jin, M. J. / Jin, X. J. et al. | 2017
- 18514
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On the connections and differences among three mean-field approximations: a stringent testYi, Shasha / Pan, Cong / Hu, Liming et al. | 2017
- 18514
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On the connections and differences among three mean-field approximations: a stringent testElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp02338cYi, Shasha et al. | 2017
- 18519
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Substrate influence on the interlayer electron-phonon couplings in fullerene films probed with doubly-resonant SFG spectroscopyElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03115gElsenbeck, Dennis et al. | 2017
- 18519
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Substrate influence on the interlayer electron–phonon couplings in fullerene films probed with doubly-resonant SFG spectroscopyElsenbeck, Denni / Das, Sushanta K. / Velarde, Lui et al. | 2017
- 18529
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Modeling cooperative effects in halogen-bonded infinite linear chainsAdasme-Carreño, Francisco / Alzate-Morales, Jan / Ireta, Joel et al. | 2017
- 18539
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Synthesis of methanol from CO2 hydrogenation promoted by dissociative adsorption of hydrogen on a Ga3Ni5(221) surfaceTang, Qingli / Shen, Zhemin / Huang, Liang et al. | 2017
- 18539
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Synthesis of methanol from CO2 hydrogenation promoted by dissociative adsorption of hydrogen on a Ga3Ni5(221) surfaceThe initial states, transition states and final states involved in the process of CO2 hydrogenation to CH3OH (Fig. S1). See DOI: 10.1039/c7cp03231eTang, Qingli et al. | 2017
- 18556
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Toward the two-step microdynamic phase transition mechanism of an oligo(ethylene glycol)methacrylate-based copolymer with a LCST-type poly(ionic liquid) blockElectronic supplementary information (ESI) available: GPC and 1H NMR (in CDCl3) results; Z-average size distributions; introduction of PCMW and 2Dcos methods; comparative characterizations of PMEO2MA32, P[P4,4,4,4][SS] homopolymer, and the mixture. See DOI: 10.1039/c7cp02942jDai, Yalan et al. | 2017
- 18556
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Toward the two-step microdynamic phase transition mechanism of an oligo(ethylene glycol)methacrylate-based copolymer with a LCST-type poly(ionic liquid) blockDai, Yalan / Wu, Peiyi et al. | 2017
- 18565
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Enhanced steady-state dissolution flux in reactive convective dissolutionLoodts, V. / Knaepen, B. / Rongy, L. et al. | 2017
- 18580
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Growth of germanium on Au(111): formation of germanene or intermixing of Au and Ge atoms?Cantero, Esteban D. / Solis, Lara M. / Tong, Yongfeng et al. | 2017
- 18587
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Predictive models of gas sorption in a metal–organic framework with open-metal sites and small pore sizesPham, Tony / Forrest, Katherine A. / Franz, Douglas M. et al. | 2017
- 18603
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Gas phase hydration of halogenated benzene cations. Is it hydrogen or halogen bonding?Mason, Kyle A. / Pearcy, Adam C. / Attah, Isaac K. et al. | 2017
- 18612
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Multi-functionalized herringbone carbon nanofiber for anodes of lithium ion batteriesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03246cKim, Mok-Hwa et al. | 2017
- 18612
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Multi-functionalized herringbone carbon nanofiber for anodes of lithium ion batteriesKim, Mok-Hwa / Cho, Min-Young / Kim, Kwang-Bum et al. | 2017
- 18619
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A quantum-rovibrational-state-selected study of the proton-transfer reaction H2+(X2Σ+g: v+ = 1–3; N+ = 0–3) + Ne → NeH+ + H using the pulsed field ionization-photoion method: observation of the rotational effect near the reaction thresholdXiong, Bo / Chang, Yih-Chung / Ng, Cheuk-Yiu et al. | 2017
- 18628
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Photodissociation of CH3CHO at 248 nm: identification of the channels of roaming, triple fragmentation and the transition stateElectronic supplementary information (ESI) available: The detailed descriptions about the PES construction procedures and the analysis of the CH4 vibrational energy distribution. See DOI: 10.1039/c7cp02952gHan, Yong-Chang et al. | 2017
- 18628
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Photodissociation of CH3CHO at 248 nm: identification of the channels of roaming, triple fragmentation and the transition stateHan, Yong-Chang / Tsai, Po-Yu / Bowman, Joel M. et al. | 2017
- 18635
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Aromaticity and antiaromaticity of substituted fulvene derivatives: perspectives from the information-theoretic approach in density functional reactivity theoryYu, Donghai / Rong, Chunying / Lu, Tian et al. | 2017
- 18646
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Effect of physisorption of inert organic molecules on Au(111) surface electronic statesMizushima, Hirotaka / Koike, Harunobu / Kuroda, Kenta et al. | 2017
- 18652
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High coverage water adsorption on CuO(011) surfaceYu, Xiaohu / Zhang, Xuemei et al. | 2017
- 18652
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High coverage water adsorption on CuO(011) surfaceElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03003gYu, Xiaohu et al. | 2017
- 18660
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Efficient multicolor tunability of ultrasmall ternary-doped LaF3 nanoparticles: energy conversion and magnetic behaviorShrivastava, Navadeep / Khan, L. U. / Vargas, J. M. et al. | 2017
- 18671
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The structural and electronic properties of reduced amorphous titaniaElectronic supplementary information (ESI) available: Further details on our method, and analysis of our amorphous titania. See DOI: 10.1039/c7cp02940cDeskins, N. Aaron et al. | 2017
- 18671
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The structural and electronic properties of reduced amorphous titaniaDeskins, N. Aaron / Du, Jincheng / Rao, Pratap et al. | 2017
- 18685
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Binding modes and pathway of RHPS4 to human telomeric G-quadruplex and duplex DNA probed by all-atom molecular dynamics simulations with explicit solventElectronic supplementary information (ESI) available: The structure pdb file and the movie file of the most stable binding pose for each DNA system is included in the supporting material. In addition, summary of RPHS4 in treating various cancer cell lines, RMSD and ligand-DNA contact plot for each trajectory, representative structures of the most populated structural families for each system, additional representative trajectories and the AMBER fore field of RHPS4. See DOI: 10.1039/c7cp03313cMulholland, Kelly et al. | 2017
- 18685
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Binding modes and pathway of RHPS4 to human telomeric G-quadruplex and duplex DNA probed by all-atom molecular dynamics simulations with explicit solventMulholland, Kelly / Siddiquei, Farzana / Wu, Chun et al. | 2017
- 18695
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On the origin of the driving force in the Marangoni propelled gas bubble trapping mechanismMiniewicz, A. / Quintard, C. / Orlikowska, H. et al. | 2017
- 18704
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Self-assembly of melem on Au(111) and Ag(111): the origin of two different hydrogen bonding configurationsBao, Meiling / Wei, Xiaoqing / Cai, Liangliang et al. | 2017
- 18709
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The impact of chemical structure and molecular packing on the electronic polarisation of fullerene arraysFew, Sheridan / Chia, Cleaven / Teo, Daniel et al. | 2017
- 18721
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The temperature behavior and mechanism of exciton luminescence in quantum dotsZatsepin, A. F. / Biryukov, D. Yu. et al. | 2017
- 18731
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Mesoporous semiconducting TiO2 with rich active sites as a remarkable substrate for surface-enhanced Raman scatteringYang, Libin / Yin, Di / Shen, Yu et al. | 2017
- 18731
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Mesoporous semiconducting TiO2 with rich active sites as a remarkable substrate for surface-enhanced Raman scatteringElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03399kYang, Libin et al. | 2017
- 18739
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The origin of the Debye relaxation in liquid water and fitting the high frequency excess responseElton, Daniel C. et al. | 2017
- 18750
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Schottky barrier and band edge engineering via the interfacial structure and strain for the Pt/TiO2 heterostructureMa, Xiangchao / Wu, Xin / Wang, Yucheng et al. | 2017
- 18757
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Directed assembly of functionalized nanoparticles with amphiphilic diblock copolymersElectronic supplementary information (ESI) available: Coarse-grained model and simulation method, probability distributions of angle and distance, coordination number of the nanoparticles, the effect of the number of nanoparticles, and effect of the initial configuration of the nanoparticles. See DOI: 10.1039/c7cp03294cZhou, Yaru et al. | 2017
- 18757
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Directed assembly of functionalized nanoparticles with amphiphilic diblock copolymersZhou, Yaru / Ma, Xiaodong / Zhang, Liangshun et al. | 2017
- 18767
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Unidirectional motion of a camphor disk on water forced by interactions between surface camphor concentration and dynamically changing boundariesGorecki, Jerzy / Kitahata, Hiroyuki / Suematsu, Nobuhiko J. et al. | 2017
- 18767
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Unidirectional motion of a camphor disk on water forced by interactions between surface camphor concentration and dynamically changing boundariesElectronic supplementary information (ESI) available: [si1.avi] Experiment with a gate in a straight channel with one and multiple camphor disks (avi). [si2.mpg] Simulations of one camphor disk motion in a gate in a straight channel with Neumann boundary conditions (mpg). [si3.avi] Unidirectional rotation of a camphor disk forced by a diode (avi). See DOI: 10.1039/c7cp03252hGorecki, Jerzy et al. | 2017
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Correction: Insulin dimer dissociation and unfolding revealed by amide I two-dimensional infrared spectroscopyGanim, Ziad / Jones, Kevin C. / Tokmakoff, Andrei et al. | 2017
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Correction: Experimental and theoretical investigations of infrared multiple photon dissociation spectra of glutamic acid complexes with Zn2+ and Cd2+Boles, Georgia C. / Owen, Cameron J. / Berden, Giel et al. | 2017
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Correction: Structural characterization of gas-phase cysteine and cysteine methyl ester complexes with zinc and cadmium dications by infrared multiple photon dissociation spectroscopyCoates, Rebecca A. / McNary, Christopher P. / Boles, Georgia C. et al. | 2017
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Inside back cover| 2017
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The impact of chemical structure and molecular packing on the electronic polarisation of fullerene arraysElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp00317jFew, Sheridan et al. | 2017
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On the outside looking in: rethinking the molecular mechanism of 1,3-dipolar cycloadditions from the perspective of bonding evolution theory. The reaction between cyclic nitrones and ethyl acrylateElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01016hAdjieufack, A. I et al. | 2017
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Coulomb couplings in solubilised light harvesting complex II (LHCII): challenging the ideal dipole approximation from TDDFT calculationsElectronic supplementary information (ESI) available: (1) The DFT assessment, (2) the study of the phytol chain effect in the Chla electronic spectrum, (3) a description of the automatisation of input generation using QMWorks and (4) the geometrical parameters of the LHCII crystal structure assessment. See DOI: 10.1039/c7cp03284fLópez-Tarifa, P et al. | 2017
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Chiroptical properties of cryptophane-111Electronic supplementary information (ESI) available: Synthesis of (rac)-1. Separation of the two enantiomers of 1 by HPLC using chiral stationary phase. 1H and 13C NMR spectra of the two enantiomers of 1 in CD2Cl2 solution. Crystallographic data and pictures of the X-ray crystals of the two enantiomers of 1. UV-vis, ECD, SRCD, IR, VCD, Raman and ROA spectra of the two enantiomers of 1 in various solvents. ROA spectrum calculated at the B3PW91/6-31G level (IEFPCM = CHCl3) for conformer A of MM-1. Experimental SOR values measured at several wavelengths in various solvents and SOR values calculated at the B3PW91/6-31G level (IEFPCM = CHCl3 and CH2Cl2) for conformer A of MM-1. CCDC 1537585 and 1537591. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c7cp02045gBuffeteau, Thierry et al. | 2017
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Exploring the impact of the side-chain length on peptide/RNA binding eventsElectronic supplementary information (ESI) available: Chemistry: abbreviations, materials and equipment, synthetic procedures for new compounds and their characterization (1H and 13C NMR, HPLC and MS or HRMS). Six figures. See DOI: 10.1039/c7cp03726kSbicca, Lola et al. | 2017
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On the origin of the driving force in the Marangoni propelled gas bubble trapping mechanismElectronic supplementary information (ESI) available: Four short video movies described in the text as SIM1 to SIM4 accompany this work and illustrate the dynamics of the Marangoni effect at the flat gas/liquid interface as well as around the gas bubble. Table TS1 contains the relevant physicochemical properties of the solvent that were used in COMSOL simulations. See DOI: 10.1039/c7cp01986fMiniewicz, A et al. | 2017
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Tuning the solution organization of cationic polymers through interactions with bovine serum albuminElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp02704dPapagiannopoulos, Aristeidis et al. | 2017
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B-H π: a nonclassical hydrogen bond or dispersion contact?We dedicate this study to our colleague and friend Prof. Dieter Cremer who passed away in April, 2017Fanfrlík, Jind ich et al. | 2017
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Phospholipid stabilized gold nanorods: towards improved colloidal stability and biocompatibilityElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03403bSanthosh, Poornima Budime et al. | 2017
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Predictive models of gas sorption in a metal-organic framework with open-metal sites and small pore sizesElectronic supplementary information (ESI) available: Details of electronic structure calculations and empirical fitting, pictures of MOF fragments, tables of properties, and additional simulation results. See DOI: 10.1039/c7cp02767bPham, Tony et al. | 2017