PHYSICAL CHEMISTRY CHEMICAL PHYSICS -CAMBRIDGE- ROYAL SOCIETY OF CHEMISTRY
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
- 252
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The mechanism of excimer formation: an experimental and theoretical study on the pyrene dimerElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03990eHoche, Joscha et al. | 2017
- 258
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Cooperative hydrogen bonds form a pseudocycle stabilizing an isolated complex of isocyanic acid with ureaElectronic supplementary information (ESI) available: Details of methods; results of spectroscopic and structural fits; results of ab initio calculations. See DOI: 10.1039/c7cp04315eMullaney, John C et al. | 2017
- 2444
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Sibling rivalry: intrinsic luminescence from two xanthene dye monoanions, resorufin and fluorescein, provides evidence for excited-state proton transfer in the latterElectronic supplementary information (ESI) available: Power-dependence data, computational data. See DOI: 10.1039/c7cp04689hKjær, Christina et al. | 2017
- 24505
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Two-dimensional pattern formation in ionic liquids confined between graphene wallsMontes-Campos, Hadrián / Otero-Mato, José Manuel / Méndez-Morales, Trinidad et al. | 2017
- 2465
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Imaging on-surface hierarchical assembly of chiral supramolecular networksElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01341hPatera, Laerte L et al. | 2017
- 2476
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The influence of water content in a proton-conducting ionic liquid on the double layer properties of the Pt/PIL interfaceElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04003bWippermann, K et al. | 2017
- 2484
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The electronic properties of three popular high spin complexes [TM(acac)3, TM = Cr, Mn, and Fe] revisited: an experimental and theoretical studyElectronic supplementary information (ESI) available: Fig. S1: spin-unrestricted scalar relativistic ZORA TD-DFT 1s0 excitation spectra of Cr(acac)3 evaluated with diverse exchange-correlation functionals: SAOP, LB94, PBE0 and M06; Fig. S2: spin ↑ and spin ↓ COOPs between TMIII eg-like 3d AOs and the e linear combination of the (acac)33−-based n− and n+ fragment molecular orbitals; Fig. S3: superimposed licorice representation of the title compounds; Table S1: TM-O Nalewajski-Mrozek indexes, Hirshfeld/Voronoi charges and bonding energies; Table S2: comparison between the experimental and theoretical ionization energies of the highest occupied molecular orbitals in the title compounds; Table S3: selected optimized geometrical parameters for the title compounds; Tables S4-S6: DFT-BP86 optimized coordinates of the title compounds; Tables S7-S9: excitation energies and oscillator strengths f of the 1s0 excitation spectra of TM(acac)3 (TM = Cr, Mn, Fe) from spin-unrestricted SR-ZORA TD-DFT calculations. See DOI: 10.1039/c7cp04461eCarlotto, S et al. | 2017
- 2485
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Capture of Xe and Ar atoms by quantized vortices in 4He nanodropletsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03307aCoppens, François et al. | 2017
- 2493
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Compositions and structures of niobium oxide cluster ions, NbmOn±, (m = 2-12), revealed by ion mobility mass spectrometryElectronic supplementary information (ESI) available: Comparison of experimental CCSs obtained under 24 Td and 10 Td for NbmOn− (Fig. S1), and for VmOn+ (Fig. S2); detailed mass spectra of NbmOn+ (Fig. S3), and NbmOn− (Fig. S4); arrival time vs. mass spectra of 250 eV injection energy (Fig. S5); detailed structural information for Nb4O10-13+ (Fig. S6). See DOI: 10.1039/c7cp04017bWu, Jenna W. J et al. | 2017
- 2514
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A comparison of the solvation structure and dynamics of the lithium ion in linear organic carbonates with different alkyl chain lengthsElectronic supplementary information (ESI) available: Modified sample cell, justification for vibrational exciton model, FTIR of carbonates in organic solvents, effects of H2O on the FTIR spectrum, effects of contact ion pairing on 2DIR spectrum, parameters from modelling FTIR data, polarization dependent 2DIR, calculated IR transition dipole strengths, amplitude of frequency fluctuations, ATR-FTIR of P-F stretch modes, vibrational lifetimes of coordinated carbonyl stretch modes, calculated relative cross peak intensities, calculated potential for the Li+-O distance, model of cross peak growth for extended Tw. See DOI: 10.1039/c7cp05096hFulfer, K. D et al. | 2017
- 2515
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Why do zeolites induce an unprecedented electronic state on exchanged metal ions?Electronic supplementary information (ESI) available. See DOI: 10.1039/c7cp02669bOda, Akira et al. | 2017
- 2516
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Interfacial engineering of hole transport layers with metal and dielectric nanoparticles for efficient perovskite solar cellsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04053aWang, Dian et al. | 2017
- 25180
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Enhancement in thermoelectric performance of SiGe nanoalloys dispersed with SiC nanoparticlesBathula, Sivaiah / Jayasimhadri, M. / Gahtori, Bhasker et al. | 2017
- 25220
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Correction: Elucidation of transport mechanism and enhanced alkali ion transference numbers in mixed alkali metal–organic ionic molten saltsChen, Fangfang / Forsyth, Maria et al. | 2017
- 2525
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High temperature activation of hematite nanorods for sunlight driven water oxidation reactionElectronic supplementary information (ESI) available: Picture of the as-prepared films at different synthesis times before and after the annealing process, structural parameters determined from XRD data summarized in tables and incident photon to current efficiency, optical measurements, and IPCE curves for the active films. See DOI: 10.1039/c7cp04827kIto, Nathalie Minko et al. | 2017
- 2527
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Surface fouling as a mechanism for chemotaxis in isotropic catalytic swimmersElectronic supplementary information (ESI) available: Full derivations of particle in a linear fuel gradient, linear foulant gradient, and steady-state foulant gradient along with numerical stability of solutions. See DOI: 10.1039/c7cp05102fWhitener, Keith E et al. | 2017
- 2533
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Proof of ion-pair structures in ammonium-based protic ionic liquids using combined NMR and DFT/PCM-based chemical shift calculationsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04481jLozynski, M et al. | 2017
- 25044
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Design and construction of a bifunctional magnetically recyclable 3D CoMn2O4/CF hybrid as an adsorptive photocatalyst for the effective removal of contaminantsZheng, Jianhua / Hu, Yandong / Zhang, Lei et al. | 2017
- 2552
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Conducting redox polymers with non-activated charge transport propertiesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03939eYang, Li et al. | 2017
- 2571
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Phase diagrams of the LiBH4-NaBH4-KBH4 systemElectronic supplementary information (ESI) available: Additional ternary composition plot, list and details of synchrotron facilities, additional plots of SR-PXD, DSC, calculated amounts of phases and pseudo-binary phase diagrams (CALPHAD) for all the investigated samples. See DOI: 10.1039/c7cp03816jDematteis, Erika M et al. | 2017
- 2586
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Less stable tautomers form stronger hydrogen bonds: the case of water complexesElectronic supplementary information (ESI) available: Coordinates of optimized structures, data for Fig. 3. See DOI: 10.1039/c7cp04105eZilberg, Shmuel et al. | 2017
- 24373
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Front cover| 2017
- 24374
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Inside front cover| 2017
- 24375
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Contents list| 2017
- 24399
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Quantitative probing of subtle interactions among H-bonds in alpha hydroxy carboxylic acid complexesGu, Quanli / Su, Peifeng / Xia, Yong et al. | 2017
- 24412
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Unveiling universal trends for the energy level alignment in organic/oxide interfacesMartínez, José I. / Flores, Fernando / Ortega, José et al. | 2017
- 24421
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The hydrophobic force for bubble–particle attachment in flotation – a brief reviewXing, Yaowen / Gui, Xiahui / Cao, Yijun et al. | 2017
- 24436
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Spring-like motion caused large anisotropic thermal expansion in nonporous M(eim)2 (M = Zn, Cd)Liu, Zhanning / Liu, Chenxi / Li, Qiang et al. | 2017
- 24436
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Spring-like motion caused large anisotropic thermal expansion in nonporous M(eim)2 (M = Zn, Cd)Electronic supplementary information (ESI) available. CCDC 1547504-1547507. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c7cp03937aLiu, Zhanning et al. | 2017
- 24440
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Sibling rivalry: intrinsic luminescence from two xanthene dye monoanions, resorufin and fluorescein, provides evidence for excited-state proton transfer in the latterKjær, Christina / Brøndsted Nielsen, Steen / Stockett, Mark H. et al. | 2017
- 24445
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Cross-sectional structures of a molecular monolayer nanotube explored with SAXS: evidence for the parallel orientation of the headgroups in asymmetric bolaamphiphilesElectronic supplementary information (ESI) available: TEM image, equation of the model scattering function, and fitting results with different electron density profiles. See DOI: 10.1039/c7cp03905kYoshida, Kenta et al. | 2017
- 24445
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Cross-sectional structures of a molecular monolayer nanotube explored with SAXS: evidence for the parallel orientation of the headgroups in asymmetric bolaamphiphilesYoshida, Kenta / Takahashi, Rintaro / Fujii, Shota et al. | 2017
- 24448
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Endohedral gas adsorption by cucurbit[7]uril: a theoretical studyPan, Sudip / Jana, Gourhari / Gupta, Ashutosh et al. | 2017
- 24448
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Endohedral gas adsorption by cucurbit[7]uril: a theoretical studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03984kPan, Sudip et al. | 2017
- 24453
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Defocused dark-field orientation imaging of single gold microrods on synthetic membranesLee, Junho / Ha, Ji Won et al. | 2017
- 24453
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Defocused dark-field orientation imaging of single gold microrods on synthetic membranesElectronic supplementary information (ESI) available: Experimental methods, supplementary figures and movies. See DOI: 10.1039/c7cp04714bLee, Junho et al. | 2017
- 24458
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Wormlike micelles versus water-soluble polymers as rheology-modifiers: similarities and differencesWang, Ji / Feng, Yujun / Agrawal, Niti R. et al. | 2017
- 24458
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Wormlike micelles versus water-soluble polymers as rheology-modifiers: similarities and differencesElectronic supplementary information (ESI) available: Synthesis of polybetaines, additional dynamic rheology, Cole-Cole plots. See DOI: 10.1039/c7cp04962eWang, Ji et al. | 2017
- 24467
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A novel assessment of the role of the methyl radical and water formation channel in the CH3OH + H reactionElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03806bSanches-Neto, Flávio O et al. | 2017
- 24467
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A novel assessment of the role of the methyl radical and water formation channel in the CH3OH + H reactionSanches-Neto, Flávio O. / Coutinho, Nayara D. / Carvalho-Silva, Valter H. et al. | 2017
- 24478
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Structure relaxation via long trajectories made stableYang, Lin / Hou, Chengyu / Ma, Xiaoliang et al. | 2017
- 24478
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Structure relaxation via long trajectories made stableElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04838fYang, Lin et al. | 2017
- 24485
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Direct observation of the photoinduced electron transfer processes of bis(4-arylphenylamino benzo)-ortho-carborane using transient absorption spectroscopic measurementsElectronic supplementary information (ESI) available: Temporal profiles in CH2Cl2. See DOI: 10.1039/c7cp04505kSon, Mi Rang et al. | 2017
- 24485
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Direct observation of the photoinduced electron transfer processes of bis(4-arylphenylamino benzo)-ortho-carborane using transient absorption spectroscopic measurementsSon, Mi Rang / Cho, Yang-Jin / Kim, So-Yeon et al. | 2017
- 24493
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Ultrafast flavin photoreduction in an oxidized animal (6-4) photolyase through an unconventional tryptophan tetradMartin, Ryan / Lacombat, Fabien / Espagne, Agathe et al. | 2017
- 24513
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A Pr3+ doping strategy for simultaneously optimizing the size and near infrared persistent luminescence of ZGGO:Cr3+ nanoparticles for potential bio-imagingGong, Zheng / Liu, Yuxue / Yang, Jian et al. | 2017
- 24522
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Mechanistic insights into thrombin's switch between “slow” and “fast” formsXiao, Jiajie / Melvin, Ryan L. / Salsbury, Freddie R. et al. | 2017
- 24522
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Mechanistic insights into thrombin's switch between "slow" and "fast" formsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03671jXiao, Jiajie et al. | 2017
- 24534
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Static and dynamic magnetic properties of the ferromagnetic coordination polymer [Co(NCS)2(py)2]nElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04189fRams, Micha et al. | 2017
- 24534
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Static and dynamic magnetic properties of the ferromagnetic coordination polymer [Co(NCS)2(py)2]nRams, Michał / Böhme, Michael / Kataev, Vladislav et al. | 2017
- 24545
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Sensing the framework state and guest molecules in MIL-53(Al) via the electron paramagnetic resonance spectrum of VIV dopant ionsNevjestić, Irena / Depauw, Hanne / Gast, Peter et al. | 2017
- 24545
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Sensing the framework state and guest molecules in MIL-53(Al) via the electron paramagnetic resonance spectrum of VIV dopant ionsElectronic supplementary information (ESI) available: X-Ray powder diffraction patterns and N2 adsorption isotherms of reported samples, available lattice parameters for three states in MIL-53(Al) and MIL-53(Ga), hydration of np-d followed in situ with EPR spectroscopy, simulation of activated V-doped MIL-53(Al) in np-h state with two components, superhyperfine interaction, ENDOR of V-doped MIL-53(Al) in the np-h state. See DOI: 10.1039/c7cp04760fNevjesti, Irena et al. | 2017
- 24555
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Nucleophilicity and electrophilicity of the C(sp3)–H bond: methane and ethane binary complexes with iodineBaggioli, Alberto / Meille, Stefano V. / Famulari, Antonino et al. | 2017
- 24555
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Nucleophilicity and electrophilicity of the C(sp3)-H bond: methane and ethane binary complexes with iodineElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03488aBaggioli, Alberto et al. | 2017
- 24566
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Potential color tunable Sr3LaNa(PO4)3F:Eu2+/Tb3+/Mn2+ phosphor induced by Eu2+ → Tb3+ and Tb3+ → Mn2+ energy transfer for WLEDsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04691jJiao, Mengmeng et al. | 2017
- 24566
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Potential color tunable Sr3LaNa(PO4)3F:Eu2+/Tb3+/Mn2+ phosphor induced by Eu2+ → Tb3+ and Tb3+ → Mn2+ energy transfer for WLEDsJiao, Mengmeng / Yang, Chuanlu / Li, Yalin et al. | 2017
- 24574
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Theoretical insights into the effect of a conjugated core on the hole transport properties of hole-transporting materials for perovskite solar cellsZhang, Zemin / Hu, Weixia / Cui, Jianyu et al. | 2017
- 24574
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Theoretical insights into the effect of a conjugated core on the hole transport properties of hole-transporting materials for perovskite solar cellsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04754aZhang, Zemin et al. | 2017
- 24583
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Ability of the PoissonBoltzmann equation to capture molecular dynamics predicted ion distribution around polyelectrolytesElectronic supplementary information (ESI) available: Additional details and data about the system size and force-field comparison. See DOI: 10.1039/c7cp02547eBatys, Piotr et al. | 2017
- 24583
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Ability of the Poisson–Boltzmann equation to capture molecular dynamics predicted ion distribution around polyelectrolytesBatys, Piotr / Luukkonen, Sohvi / Sammalkorpi, Maria et al. | 2017
- 24594
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Transition-metal doping induces the transition of electronic and magnetic properties in armchair MoS2 nanoribbonsPan, Jing / Wang, Rui / Zhou, Xiaoyu et al. | 2017
- 24605
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Imaging on-surface hierarchical assembly of chiral supramolecular networksPatera, Laerte L. / Zou, Zhiyu / Dri, Carlo et al. | 2017
- 24613
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Thermoelectric and piezoelectric properties of the predicted AlxIn1−xN composites based on ab initio calculationsChang, Yee Hui Robin / Yoon, Tiem Leong / Lim, Thong Leng et al. | 2017
- 24613
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Thermoelectric and piezoelectric properties of the predicted AlxIn1−xN composites based on ab initio calculationsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03749jChang, Yee Hui Robin et al. | 2017
- 24626
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Dissociative adsorption dynamics of nitrogen on a Fe(111) surfaceNosir, M. A. / Martin-Gondre, L. / Bocan, G. A. et al. | 2017
- 24636
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Modelling oxygen defects in orthorhombic LaMnO3 and its low index surfacesGavin, Ailbhe L. / Watson, Graeme W. et al. | 2017
- 24647
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Theoretical investigation on spin-forbidden cooling transitions of gallium hydrideZhang, Yun-Guang et al. | 2017
- 24656
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Analysing the microenvironment of 2-p-toluidinylnaphthalene-6-sulfonate (TNS) in solvents and in different conformational states of proteins in relation to its fluorescence properties: a computational studyHaque, Neshatul / Baratam, Krishnakanth / Prabhu, N. Prakash et al. | 2017
- 24656
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Analysing the microenvironment of 2-p-toluidinylnaphthalene-6-sulfonate (TNS) in solvents and in different conformational states of proteins in relation to its fluorescence properties: a computational studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03951dHaque, Neshatul et al. | 2017
- 24667
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Hydrophobic fluorine mediated switching of the hydrogen bonding site as well as orientation of water molecules in the aqueous mixture of monofluoroethanol: IR, molecular dynamics and quantum chemical studiesElectronic supplementary information (ESI) available: The detailed description of the deconvolution of the OH band, NMR and IR data for the C-F group of MFE in an aqueous mixture. See DOI: 10.1039/c7cp04663dMondal, Saptarsi et al. | 2017
- 24667
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Hydrophobic fluorine mediated switching of the hydrogen bonding site as well as orientation of water molecules in the aqueous mixture of monofluoroethanol: IR, molecular dynamics and quantum chemical studiesMondal, Saptarsi / Biswas, Biswajit / Nandy, Tonima et al. | 2017
- 24678
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Orientational ordering of water in extended hydration shells of cations is ion-specific and is correlated directly with viscosity and hydration free energyChen, Yixing / Okur, Halil I. / Liang, Chungwen et al. | 2017
- 24689
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Investigation into the energy storage behaviour of layered α-V2O5 as a pseudo-capacitive electrode using operando Raman spectroscopy and a quartz crystal microbalanceYao, Minghai / Wu, Peng / Cheng, Shuang et al. | 2017
- 24689
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Investigation into the energy storage behaviour of layered a-V2O5 as a pseudo-capacitive electrode using operando Raman spectroscopy and a quartz crystal microbalanceYao, M. / Wu, P. / Cheng, S. et al. | 2017
- 24696
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How the electron-deficient cavity of heterocalixarenes recognizes anions: insights from computationOrtolan, Alexandre O. / Caramori, Giovanni F. / Matthias Bickelhaupt, F. et al. | 2017
- 24706
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The influence of water content in a proton-conducting ionic liquid on the double layer properties of the Pt/PIL interfaceWippermann, K. / Giffin, J. / Kuhri, S. et al. | 2017
- 24724
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Surface effects on converse piezoelectricity of crystalsMolayem, Mohammad / Springborg, Michael / Kirtman, Bernard et al. | 2017
- 24735
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Giant lattice expansion by quantum stress and universal atomic forces in semiconductors under instant ultrafast laser excitationChen, Nian-Ke / Han, Dong / Li, Xian-Bin et al. | 2017
- 24735
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Giant lattice expansion by quantum stress and universal atomic forces in semiconductors under instant ultrafast laser excitationElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03103cChen, Nian-Ke et al. | 2017
- 24742
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A new insight into the thermodynamical criterion for the preparation of semiconductor and metal nanocrystals using a polymerized complexing methodLi, Pingyun / Wang, Qingqing / Deng, Guodong et al. | 2017
- 24742
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A new insight into the thermodynamical criterion for the preparation of semiconductor and metal nanocrystals using a polymerized complexing methodElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04097kLi, Pingyun et al. | 2017
- 24752
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Anharmonic vibrational effects in linear and two-dimensional electronic spectraGalestian Pour, Arpa / Lincoln, Craig Norman / Perlík, Václav et al. | 2017
- 24761
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Validation of density functionals for pancake-bonded π-dimers; dispersion is not enoughElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04637eMou, Zhongyu et al. | 2017
- 24761
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Validation of density functionals for pancake-bonded π-dimers; dispersion is not enoughMou, Zhongyu / Tian, Yong-Hui / Kertesz, Miklo et al. | 2017
- 24761
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Validation of density functionals for pancake-bonded p-dimers; dispersion is not enoughMou, Z. / Tian, Y. H. / Kertesz, M. et al. | 2017
- 24769
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Analyses of sizable ZFS and magnetic tensors of high spin metallocomplexesYamane, Takeshi / Sugisaki, Kenji / Nakagawa, Tomoki et al. | 2017
- 24769
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Analyses of sizable ZFS and magnetic tensors of high spin metallocomplexesElectronic supplementary information (ESI) available: Derivations of the geff-gtrue relationships based on the exact analytical and genuine Zeeman perturbation treatments, ESR/ENDOR/electron spin transient nutation spectra, details of quantum chemical calculations for the magnetic tensors and experimental details. See DOI: 10.1039/c7cp03850jYamane, Takeshi et al. | 2017
- 24792
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PET-based bisBODIPY photosensitizers for highly efficient excited triplet state and singlet oxygen generation: tuning photosensitizing ability by dihedral anglesZhang, Xian-Fu / Yang, Xudong / Xu, Baomin et al. | 2017
- 24805
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Capture of Xe and Ar atoms by quantized vortices in 4He nanodropletsCoppens, Françoi / Ancilotto, Francesco / Barranco, Manuel et al. | 2017
- 24819
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Importance of the alignment of polar π conjugated molecules inside carbon nanotubes in determining second-order non-linear optical propertiesElectronic supplementary information (ESI) available: The origin of host-guest interactions in 1 × DANS@(m,m) (S1); energetics of antiparallel linear DANS dimers with a function of the intermolecular separation (S2); intermolecular interactions in a stacking DANS dimer taken from 2 × DANS@(m,m) (S3); structures for 3 × DANS@(10, 10) (S4); shifting one DANS molecule from the original cofacial arrangement plays an important role in determining the intermolecular interactions (S5); optimized geometries for DANS dimers inside a zigzag nanotube (2 × DANS@(m,0)) (S6). See DOI: 10.1039/c7cp03128aYumura, Takashi et al. | 2017
- 24819
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Importance of the alignment of polar π conjugated molecules inside carbon nanotubes in determining second-order non-linear optical propertiesYumura, Takashi / Yamamoto, Wataru et al. | 2017
- 24819
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Importance of the alignment of polar p conjugated molecules inside carbon nanotubes in determining second-order non-linear optical propertiesYumura, T. / Yamamoto, W. et al. | 2017
- 24829
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Using molecular vibrations to probe exciton delocalization in films of perylene diimides with ultrafast mid-IR spectroscopyKennehan, Eric R. / Grieco, Christopher / Brigeman, Alyssa N. et al. | 2017
- 24829
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Using molecular vibrations to probe exciton delocalization in films of perylene diimides with ultrafast mid-IR spectroscopyElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04819jKennehan, Eric R et al. | 2017
- 24840
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The electronic properties of three popular high spin complexes [TM(acac)3, TM = Cr, Mn, and Fe] revisited: an experimental and theoretical studyCarlotto, S. / Floreano, L. / Cossaro, A. et al. | 2017
- 24855
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Photoinduced dimerization of a photosensory DNA-binding protein EL222 and its LOV domainTakakado, Akira / Nakasone, Yusuke / Terazima, Masahide et al. | 2017
- 24855
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Photoinduced dimerization of a photosensory DNA-binding protein EL222 and its LOV domainElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03686hTakakado, Akira et al. | 2017
- 24866
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Understanding the influence of low-frequency vibrations on the hydrogen bonds of acetic acid and acetamide dimersCopeland, Christopher / Menon, Omkaran / Majumdar, D. et al. | 2017
- 24866
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Understanding the influence of low-frequency vibrations on the hydrogen bonds of acetic acid and acetamide dimersElectronic supplementary information (ESI) available: Complete reference of Gaussian 09 and Gaussian 16 codes, Tables 1s-7s, and Fig. 1s-4s. See DOI: 10.1039/c7cp04224hCopeland, Christopher et al. | 2017
- 24879
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Density functional study on the resistance to sulfur poisoning of Ptx (x = 0, 1, 4 and 8) modified α-Mo2C(0001) surfacesElectronic supplementary information (ESI) available: The possible configurations of S adsorption on the surface of Pt1-Mo2C surface and the detailed descriptions of the Coulomb interactions. See DOI: 10.1039/c7cp04718eKong, Weimeng et al. | 2017
- 24879
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Density functional study on the resistance to sulfur poisoning of Ptx (x = 0, 1, 4 and 8) modified a-Mo2C(0001) surfacesKong, W. / Zhang, X. / Mao, J. et al. | 2017
- 24879
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Density functional study on the resistance to sulfur poisoning of Ptx (x = 0, 1, 4 and 8) modified α-Mo2C(0001) surfacesKong, Weimeng / Zhang, Xilin / Mao, Jianjun et al. | 2017
- 24886
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Evolution of nanostructured single-phase CoSb3 thin films by low-energy ion beam induced mixing and their thermoelectric performanceBala, Manju / Gupta, Srashti / Srivastava, Sanjeev K. et al. | 2017
- 24896
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Carrier relaxation dynamics in type-II ZnO/CdSe quantum dot heterostructuresVerma, Sandeep / Ghosh, Hirendra N. et al. | 2017
- 24903
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Compositions and structures of niobium oxide cluster ions, NbmOn±, (m = 2–12), revealed by ion mobility mass spectrometryWu, Jenna W. J. / Moriyama, Ryoichi / Nakano, Motoyoshi et al. | 2017
- 24915
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Quantum dots in photocatalytic applications: efficiently enhancing visible light photocatalytic activity by integrating CdO quantum dots as sensitizersElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05312fReshak, A. H et al. | 2017
- 24915
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Quantum dots in photocatalytic applications: efficiently enhancing visible light photocatalytic activity by integrating CdO quantum dots as sensitizersReshak, A. H. et al. | 2017
- 24928
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Effect of alloying on thermal conductivity and thermoelectric properties of CoAsS and CoSbSKaur, Prabhjot / Bera, Chandan et al. | 2017
- 24934
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Analysis of Warburg's impedance and its equivalent electric circuitsBarbero, G et al. | 2017
- 24945
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Metallic borophene polytypes as lightweight anode materials for non-lithium-ion batteriesXiang, Pan / Chen, Xianfei / Zhang, Wentao et al. | 2017
- 24945
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Metallic borophene polytypes as lightweight anode materials for non-lithium-ion batteriesElectronic supplementary information (ESI) available: Calculated Ead values for all the considered adsorption sites of Na, K, Ca, Mg, and Al on borophene and Ead of multilayer metal-atom adsorption; the most energetically favorable configurations of metal atoms on borophene; slice of the charge density difference for the IS and TS of Na-ion migration; PDOS of metal-ion adsorption on S2 and S3; the band structures of S1 and S2 upon adsorption of single-layer Na ions. See DOI: 10.1039/c7cp04989gXiang, Pan et al. | 2017
- 24955
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Dynamics of ethyl cellulose nanoparticle self-assembly at the interface of a nematic liquid crystal dropletHan, Yining / Bizmark, Navid / Abukhdeir, Nasser Mohieddin et al. | 2017
- 24961
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Phase separation and physico-chemical processes at microscopic and macroscopic levels in MWCNT laden polymer blends using a unique droplet based architecturePathak, Binita / Kar, Goutam Prasanna / Bose, Suryasarathi et al. | 2017
- 24971
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Exciton transport in p-conjugated polymers with conjugation defectsMeng, R. / Li, Y. / Li, C. et al. | 2017
- 24971
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Exciton transport in π-conjugated polymers with conjugation defectsMeng, Ruixuan / Li, Yuan / Li, Chong et al. | 2017
- 24979
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Superlinear amplification of the first hyperpolarizability of linear aggregates of DANS moleculesSanyal, Somananda / Sissa, Cristina / Terenziani, Francesca et al. | 2017
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Superlinear amplification of the first hyperpolarizability of linear aggregates of DANS moleculesElectronic supplementary information (ESI) available: Experimental procedure, description of the models and validation, preliminary results for aggregates of zwitterionic dyes. See DOI: 10.1039/c7cp04732kSanyal, Somananda et al. | 2017
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The role of amino acid side chains in stabilizing dipeptides: the laser ablation Fourier transform microwave spectrum of Ac-Val-NH2León, I. / Alonso, E. R. / Mata, S. et al. | 2017
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First principles study of the Mn-doping effect on the physical and chemical properties of mullite-family Al2SiO5Wang, Qingbo / Liang, Chaoping / Zheng, Yongping et al. | 2017
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The mechanism of excimer formation: an experimental and theoretical study on the pyrene dimerHoche, Joscha / Schmitt, Hans-Christian / Humeniuk, Alexander et al. | 2017
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Interfacial engineering of hole transport layers with metal and dielectric nanoparticles for efficient perovskite solar cellsWang, Dian / Chan, Kah H. / Elumalai, Naveen Kumar et al. | 2017
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High temperature activation of hematite nanorods for sunlight driven water oxidation reactionIto, Nathalie Minko / Carvalho, Waldemir Moura / Muche, Dereck Nills Ferreira et al. | 2017
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Proof of ion-pair structures in ammonium-based protic ionic liquids using combined NMR and DFT/PCM-based chemical shift calculationsLozynski, M. / Pernak, J. / Gdaniec, Z. et al. | 2017
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Conducting redox polymers with non-activated charge transport propertiesYang, Li / Huang, Xiao / Mamedov, Fikret et al. | 2017
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Enantioselective synthesis of sulfoxide using an SBA-15 supported vanadia catalyst: a computational elucidation using a QM/MM approachKaur, Navjot / Gupta, Shuchi / Goel, Neetu et al. | 2017
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Phase diagrams of the LiBH4–NaBH4–KBH4 systemDematteis, Erika M. / Pinatel, Eugenio R. / Corno, Marta et al. | 2017
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Cooperative hydrogen bonds form a pseudocycle stabilizing an isolated complex of isocyanic acid with ureaMullaney, John C. / Medcraft, Chri / Tew, David P. et al. | 2017
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Less stable tautomers form stronger hydrogen bonds: the case of water complexesZilberg, Shmuel / Dick, Bernhard et al. | 2017
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Analysis of the vibronic structure of the trans-stilbene fluorescence and excitation spectra: the S0 and S1 PES along the Ce&z.dbd;Ce and Ce–Cph torsionsOrlandi, Giorgio / Garavelli, Marco / Zerbetto, Francesco et al. | 2017
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Why do zeolites induce an unprecedented electronic state on exchanged metal ions?Oda, Akira / Ohkubo, Takahiro / Yumura, Takashi et al. | 2017
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Using a non-spin flip model to rationalize the irregular patterns observed in the activation of the C-H and Si-H bonds of small molecules by CpMCO (M = Co, Rh) complexesElectronic supplementary information (ESI) available: Geometrical parameters for the located stationary points. See DOI: 10.1039/c7cp04767cCastro, Guadalupe et al. | 2017
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Using a non-spin flip model to rationalize the irregular patterns observed in the activation of the C–H and Si–H bonds of small molecules by CpMCO (M = Co, Rh) complexesCastro, Guadalupe / Colmenares, Fernando et al. | 2017
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Fast flip–flop of halogenated cobalt bis(dicarbollide) anion in a lipid bilayer membraneRokitskaya, Tatyana I. / Kosenko, Irina D. / Sivaev, Igor B. et al. | 2017
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Significant enhancement of the selectivity of propylene epoxidation for propylene oxide: a molecular oxygen mechanismDai, Yimeng / Chen, Zongjia / Guo, Yanglong et al. | 2017
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Significant enhancement of the selectivity of propylene epoxidation for propylene oxide: a molecular oxygen mechanismIn memory of Professor Guanzhong Lu.Electronic supplementary information (ESI) available: Structural details and energy data of elementary steps. See DOI: 10.1039/c7cp02892jDai, Yimeng et al. | 2017
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A comparison of the solvation structure and dynamics of the lithium ion in linear organic carbonates with different alkyl chain lengthsFulfer, K. D. / Kuroda, D. G. et al. | 2017
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Probing the solvation structure and dynamics in ionic liquids by time-resolved infrared spectroscopy of 4-(dimethylamino)benzonitrileAndo, Rômulo A. / Brown-Xu, Samantha E. / Nguyen, Lisa N. Q. et al. | 2017
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Probing RbBr solvation in freestanding sub-2 nm water clustersHautala, Lauri / Jänkälä, Kari / Mikkelä, Mikko-Heikki et al. | 2017
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On the role of topology in regulating transcriptional cascadesGhafari, Mahan / Mashaghi, Alireza et al. | 2017
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On the role of topology in regulating transcriptional cascadesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp02671dGhafari, Mahan et al. | 2017
- 25186
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The reversal of the spontaneous exchange bias effect and zero-field-cooling magnetization in La1.5Sr0.5Co1−xFexMnO6: the effect of Fe dopingZhang, H. G. / Xie, L. / Liu, X. C. et al. | 2017
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The reversal of the spontaneous exchange bias effect and zero-field-cooling magnetization in La1.5Sr0.5Co1−xFexMnO6: the effect of Fe dopingElectronic supplementary information (ESI) available: Discussion of the X-ray photoelectron spectra, temperature and frequency dependent AC susceptibility, and the isothermal magnetization with n-type and p-type protocols. See DOI: 10.1039/c7cp04773hZhang, H. G et al. | 2017
- 25197
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Proteins at air–water and oil–water interfaces in an all-atom modelZhao, Yani / Cieplak, Marek et al. | 2017
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Surface fouling as a mechanism for chemotaxis in isotropic catalytic swimmersWhitener, Keith E. et al. | 2017
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Pd-P nanoparticles supported on PxOy-incorporated carbon nanotubes for enhanced methanol oxidation in an alkaline mediumElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04540aXie, Yanan et al. | 2017
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Pd-P nanoparticles supported on PxOy-incorporated carbon nanotubes for enhanced methanol oxidation in an alkaline mediumXie, Yanan / Yu, Weizhen / Wang, Juan et al. | 2017
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Inside back cover| 2017
- 25226
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Back cover| 2017
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Proteins at air-water and oil-water interfaces in an all-atom modelElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03829aZhao, Yani et al. | 2017
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How the electron-deficient cavity of heterocalixarenes recognizes anions: insights from computationElectronic supplementary information (ESI) available: Equilibrium structures with selected calculated and experimental bond lengths. Optimized structures for all complexes. Atom numbering for host-guest complexes and polyatomic molecules. Selected bond lengths, bond angles and vibrational frequencies. Hirshfeld and Natural Population Analysis (NPA) charges. NCI plots. EDA analysis for X-ray structures. XYZ coordinates with electronic energy for all compounds reported herein. See DOI: 10.1039/c7cp03925eOrtolan, Alexandre O et al. | 2017
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The role of amino acid side chains in stabilizing dipeptides: the laser ablation Fourier transform microwave spectrum of Ac-Val-NH2Electronic supplementary information (ESI) available: Structures of the calculated structures, energetics and the rotational constants. See DOI: 10.1039/c7cp03924gLeón, I et al. | 2017
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Anharmonic vibrational effects in linear and two-dimensional electronic spectraElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05189aGalestian Pour, Arpa et al. | 2017
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Ultrafast flavin photoreduction in an oxidized animal (6-4) photolyase through an unconventional tryptophan tetradElectronic supplementary information (ESI) available: (1) Homology modeling, (2) Molecular dynamics, (3) Theoretical anisotropies, (4) Analysis of the steady-state absorption spectra, (5) Polarized transient absorption spectra, (6) Global analysis of the polarized transient absorption data, (7) Reference absorption spectra used for the identification of the photoproducts, (8) Quantum yield of charge separation, (9) Nanosecond anisotropy measurements, (10) Basic reaction scheme. See DOI: 10.1039/c7cp04555gMartin, Ryan et al. | 2017
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First principles study of the Mn-doping effect on the physical and chemical properties of mullite-family Al2SiO5Electronic supplementary information (ESI) available: Energy versus volume of (MnxAl1−x)AlSiO5 (x = 0.5, 0.75 and 1.0) (Fig. S1), heat capacities of (MnxAl1−x)AlSiO5 (x = 0, 0.25, 0.5, 0.75 and 1.0) (Fig. S2), octahedra and a typical Jahn-Teller distortion of (MnxAl1−x)AlSiO5 (x = 0.5, 0.75 and 1.0) (Fig. S3) and splitting partial density of states of (MnxAl1−x)AlSiO5 (x = 0.5, 0.75 and 1.0) (Fig. S4). See DOI: 10.1039/c7cp04611aWang, Qingbo et al. | 2017
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Phase separation and physico-chemical processes at microscopic and macroscopic levels in MWCNT laden polymer blends using a unique droplet based architectureElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03621cPathak, Binita et al. | 2017
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Analysis of the vibronic structure of the trans-stilbene fluorescence and excitation spectra: the S0 and S1 PES along the Ce&z.dbd;Ce and Ce-Cph torsionsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01594aOrlandi, Giorgio et al. | 2017
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PET-based bisBODIPY photosensitizers for highly efficient excited triplet state and singlet oxygen generation: tuning photosensitizing ability by dihedral anglesElectronic supplementary information (ESI) available: Experimental details, figures of NMR and HRMS. See DOI: 10.1039/c7cp02645eZhang, Xian-Fu et al. | 2017
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Dynamics of ethyl cellulose nanoparticle self-assembly at the interface of a nematic liquid crystal dropletElectronic supplementary information (ESI) available: Drop-weight (drop-volume) tensiometry, analysis of dynamic IFT data, and statistical analyses. See DOI: 10.1039/c7cp04421fHan, Yining et al. | 2017
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Enantioselective synthesis of sulfoxide using an SBA-15 supported vanadia catalyst: a computational elucidation using a QM/MM approachElectronic supplementary information (ESI) available: Optimized geometries of the products for the reaction of RVO4-SBA-15 and CH3-S-Ph. Optimized geometries of the TSs, NBO, and MEP surfaces for the reaction of SVO4-SBA-15 and CH3-S-Ph. Coordinates of the optimized TSs and Ps. See DOI: 10.1039/c7cp05153kKaur, Navjot et al. | 2017