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
- 31
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Molecular dynamics simulations of pyrrolidinium and imidazolium ionic liquids at graphene interfacesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03389cBegi, Sr an et al. | 2017
- 312
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Enhanced fluorescence with nanosecond dynamics in the solid state of metal ion complexes of alkoxy salophensElectronic supplementary information (ESI) available. CCDC 1549354-1549356. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c7cp05429gKhan, Tuhin et al. | 2017
- 317
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Formation and structure of the ferryl [Fe&z.dbd;O] intermediate in the non-haem iron halogenase SyrB2: classical and QM/MM modelling agreeElectronic supplementary information (ESI) available: Additional computational details and supplementary results. See DOI: 10.1039/c7cp05937jRugg, G et al. | 2017
- 327
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A dry molten globule-like intermediate during the base-induced unfolding of a multidomain proteinElectronic supplementary information (ESI) available: Data on calculation of R0; standard calibration curves for determination of apparent molecular weight and hydrodynamic radius; fluorescence lifetime decays; fluorescence scans for REES; crystal structure of HSA showing the location of Phe residues and disulfide bonds; tables containing FRET parameters and values of Ksv, kq, and τ0. See DOI: 10.1039/c7cp06614gAcharya, Nirbhik et al. | 2017
- 30280
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Back cover| 2017
- 331
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Computer simulation of water desalination through boron nitride nanotubesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp06230cLiang, Lijun et al. | 2017
- 339
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The significance of the amorphous potential energy landscape for dictating glassy dynamics and driving solid-state crystallisationElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp06664cRuggiero, Michael T et al. | 2017
- 30048
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Tuning of few-electron states and optical absorption anisotropy in GaAs quantum ringsWu, Zhenhua / Li, Jian / Li, Jun et al. | 2017
- 355
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S-shaped velocity deformation induced by ionic hydration in aqueous salt solution flowElectronic supplementary information (ESI) available: The simulation results of a system with double length; the velocity and density profiles of water in the first hydration shells and outside the shells; the structure and the time variation of the coordination number of Ca2+ and Na+ cations; the calculations for a 1 nm narrow channel. See DOI: 10.1039/c7cp05620fFan, Wen et al. | 2017
- 363
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Concurrent aerogen bonding and lone pair/anion-π interactions in the stability of organoxenon derivatives: a combined CSD and ab initio studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp06685fFrontera, Antonio et al. | 2017
- 30069
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Potential of transition metal atoms embedded in buckled monolayer g-C3N4 as single-atom catalystsLi, Shu-Long / Yin, Hui / Kan, Xiang et al. | 2017
- 378
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The molecular mechanism of Nystatin action is dependent on the membrane biophysical properties and lipid compositionElectronic supplementary information (ESI) available: 4 supplementary figures with supplementary information. See DOI: 10.1039/c7cp05353cdos Santos, A. G et al. | 2017
- 389
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Multiconfiguration pair-density functional theory for doublet excitation energies and excited state geometries: the excited states of CNElectronic supplementary information (ESI) available: Details of calculation of potential energy curves and figures of ground-state potential energy curves. See DOI: 10.1039/c7cp05156eBao, Jie J et al. | 2017
- 2976
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Electrophilicity of oxalic acid monomer is enhanced in the dimer by intermolecular proton transferElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp00474eKeolopile, Zibo G et al. | 2017
- 2978
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Biomembrane solubilization mechanism by Triton X-100: a computational study of the three stage modelElectronic supplementary information (ESI) available: Composition of simulated systems, PF-CG model parameters, gyration radii calculation, the size of pure DPPC vesicles in water, additional analysis of mixed vesicles. See DOI: 10.1039/c7cp03871bPizzirusso, Antonio et al. | 2017
- 2981
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Determination of helix orientations in a flexible DNA by multi-frequency EPR spectroscopyElectronic supplementary information (ESI) available: Optical melting studies, CW-EPR at the X-band, reproducibility of the modulation depth at the G-band, data analysis with respect to distance distributions, distance distribution predictions, details of the simulations and fits, predictions of high-field PELDOR data, fit to all experimental PELDOR data, fit with structures based on a geometric model, calculation of the helix axis and a movie illustrating the details of this structural ensemble for both representations. See DOI: 10.1039/c7cp04997hGrytz, C. M et al. | 2017
- 2984
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On the selectivity of the NaChBac channel: an integrated computational and experimental analysis of sodium and calcium permeationWe dedicate the paper to the memory of Mark P Rodger who passed away in March 2017. We are greatly indebted to him for contributions to our research.Electronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05928kGuardiani, Carlo et al. | 2017
- 29880
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Dealloying progress during nanoporous structure evolution analyzed by in situ resistometrySteyskal, Eva-Maria / Seidl, Michael / Graf, Matthia et al. | 2017
- 2994
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Ab initio thermodynamic properties and their uncertainties for crystalline α-methanolElectronic supplementary information (ESI) available: Optimized unit cell structures and overlays with the experimental structure. Methanol dimer benchmarks. Comparison of calculated and experimental vibrational frequencies along with the quasi-harmonic estimates of the frequencies at 20 K. Calculated molar volumes and isobaric heat capacities of α-methanol in the high-pressure region. Analysis of the quality of Helmholtz energy fits. See DOI: 10.1039/c7cp06605hervinka, Ctirad et al. | 2017
- 2995
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Why is surface diffusion the same in ultrastable, ordinary, aged, and ultrathin molecular glasses?Electronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05357fNgai, K. L et al. | 2017
- 3128
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Behaviour of DFT-based approaches to the spin-orbit term of zero-field splitting tensors: a case study of metallocomplexes, MIII(acac)3 (M = V, Cr, Mn, Fe and Mo)Electronic supplementary information (ESI) available: Cartesian coordinates of M(acac)3, CASSCF active space of Cr(acac)3, Mn(acac)3, Fe(acac)3 and Mo(acac)3, electronic states of M(acac)3 calculated at the CASSCF and MRMP2 levels of theory, spin configuration-based analysis of the DSO(NOB-PK) tensors. See DOI: 10.1039/c7cp05533aSugisaki, Kenji et al. | 2017
- 3139
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Polarization mechanisms of dielectric materials at a binary liquid interface: impacts on electrowetting actuationElectronic supplementary information (ESI) available: Oil droplets immersed in an electrolyte under amplitude modulation electrowetting-on-dielectric actuation. See DOI: 10.1039/c7cp06052aBonfante, G et al. | 2017
- 3147
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Molecular stacking effect on photoluminescence quantum yield and charge mobility of organic semiconductorsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05451cFan, Jianzhong et al. | 2017
- 3157
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Fluoride substitution in LiBH4; destabilization and decompositionElectronic supplementary information (ESI) available: TGA/DSC curves for reference materials LiBH4 and LiBF4 (Fig. S1). In situ SR-PXD measurements of reference LiBH4 (Fig. S2). Rietveld refinement profiles and relevant structural information for LiBH4-LiBF4 mixtures (Fig. S3(a-c), Table S3(a-c)). DFT Calculated FTIR spectra for BH4−xFx units (Fig. S4). Reference FTIR spectra for o-LiBH4 and LiBF4 (Fig. S5). Thermal analysis for a 1LiBH4-3LiBF4 mixture (Fig. S6). See DOI: 10.1039/c7cp05565jRichter, Bo et al. | 2017
- 3166
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Probing promoting effects of alkali cations on the reduction of CO at the aqueous electrolyte/copper interfaceElectronic supplementary information (ESI) available: Detailed experimental procedures. Electrochemical characterization of thin films. Current-voltage curves collected during spectroscopic measurements. Transient spectra and additional traces. pH-Dependence of peak frequencies. Normalization constants for integrated band area traces and additional experiments illustrating reproducibility of results. See DOI: 10.1039/c7cp06087dGunathunge, Charuni M et al. | 2017
- 30181
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Freezing of supercooled n-decane nanodroplets: from surface driven to frustrated crystallizationModak, Viraj P. / Amaya, Andrew J. / Wyslouzil, Barbara E. et al. | 2017
- 30217
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Scaling relations for the interactions between curved graphene sheets in waterKumar, Sonal / Rama, Prasad / Panwar, Ajay Singh et al. | 2017
- 3227
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Theoretical design of conjugated diradicaloids as singlet fission sensitizers: quinones and methylene derivativesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05120dLópez-Carballeira, Diego et al. | 2017
- 3239
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Mutation L1196M-induced conformational changes and the drug resistant mechanism of anaplastic lymphoma kinase studied by free energy perturbation and umbrella samplingElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05418aChen, Jianzhong et al. | 2017
- 3261
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Effect of donor to acceptor ratio on electrochemical and spectroscopic properties of oligoalkylthiophene 1,3,4-oxadiazole derivativesElectronic supplementary information (ESI) available: Synthetic route towards and full characterization of compounds (1) to (6) and their intermediates, dihedral angles at their ground and excited state together with descriptions of the most important optical transitions, cyclic voltammograms of electropolymerization of the compounds studied along with the anodic and cathodic potential range cycling of the polymerization products, changes in UV-Vis and EPR spectra upon the creation of radical anions with the distribution of their spin density simulated for compounds (1) to (3), as well as a description of the most important simulated optical transitions for radical anions of compounds (1) to (6). See DOI: 10.1039/c7cp05155gKurowska, Aleksandra et al. | 2017
- 30277
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Correction: Photodissociation dynamics of fulvenallene and the fulvenallenyl radical at 248 and 193 nmRamphal, Isaac A. / Shapero, Mark / Haibach-Morris, Courtney et al. | 2017
- 30279
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Inside back cover| 2017
- 29695
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Front cover| 2017
- 29697
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Contents list| 2017
- 29714
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Real-time fluorescence quenching-based detection of nitro-containing explosive vapours: what are the key processes?Shaw, P. E. / Burn, P. L. et al. | 2017
- 29731
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Plasmon lasers: coherent nanoscopic light sourcesDeeb, Claire / Pelouard, Jean-Luc et al. | 2017
- 29742
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Hydrogen bonds, and σ-hole and π-hole bonds – mechanisms protecting doublet and octet electron structuresGrabowski, Sławomir J. et al. | 2017
- 29742
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Hydrogen bonds, and -hole and p-hole bonds - mechanisms protecting doublet and octet electron structuresGrabowski, S. et al. | 2017
- 29760
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Electrophilicity of oxalic acid monomer is enhanced in the dimer by intermolecular proton transferKeolopile, Zibo G. / Ryder, Matthew R. / Calzada, Benjamin et al. | 2017
- 29767
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Reconciling the valence state with magnetism in mixed-valent polyoxometalates: the case of a {VO2F2@V22O54} clusterElectronic supplementary information (ESI) available: Details of DFT calculations and magnetochemical modelling. See DOI: 10.1039/c7cp06390cKoz owski, Piotr et al. | 2017
- 29767
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Reconciling the valence state with magnetism in mixed-valent polyoxometalates: the case of a {VO2F2@V22O54} clusterKozłowski, Piotr / Notario-Estévez, Almudena / de Graaf, Coen et al. | 2017
- 29772
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Chromophores of chromophores: a bottom-up Hückel picture of the excited states of photoactive proteinsAnstöter, Cate S. / Dean, Charlie R. / Verlet, Jan R. R. et al. | 2017
- 29772
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Chromophores of chromophores: a bottom-up Huckel picture of the excited states of photoactive proteinsAnstoter, C. / Dean, C. / Verlet, J. R. et al. | 2017
- 29772
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Chromophores of chromophores: a bottom-up Hückel picture of the excited states of photoactive proteinsElectronic supplementary information (ESI) available: Experimental and computational energetics; frequency-resolved photoelectron spectra of MPh−; anisotropy across two direct detachment channels; excited states of MPh− and EPh−. See DOI: 10.1039/c7cp05766kAnstöter, Cate S et al. | 2017
- 29780
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Biomembrane solubilization mechanism by Triton X-100: a computational study of the three stage modelPizzirusso, Antonio / De Nicola, Antonio / Sevink, G. J. Agur et al. | 2017
- 29795
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An accidental resonance mediated predissociation pathway of water molecules excited to the electronic C&cmb.tilde; stateHe, Zhigang / Yang, Dongyuan / Chen, Zhichao et al. | 2017
- 29801
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Determination of helix orientations in a flexible DNA by multi-frequency EPR spectroscopyGrytz, C. M. / Kazemi, S. / Marko, A. et al. | 2017
- 29812
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Sub-Doppler infrared spectroscopy of resonance-stabilized hydrocarbon intermediates: n3/n4 CH stretch modes and CH2 internal rotor dynamics of benzyl radicalKortyna, A. / Samin, A. J. / Miller, T. A. et al. | 2017
- 29812
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Sub-Doppler infrared spectroscopy of resonance-stabilized hydrocarbon intermediates: ν3/ν4 CH stretch modes and CH2 internal rotor dynamics of benzyl radicalKortyna, A. / Samin, A. J. / Miller, T. A. et al. | 2017
- 29812
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Sub-Doppler infrared spectroscopy of resonance-stabilized hydrocarbon intermediates: ν3/ν4 CH stretch modes and CH2 internal rotor dynamics of benzyl radicalElectronic supplementary information (ESI) available: To help facilitate and coordinate reliable predictions required for astronomical search efforts towards benzyl in the microwave/mm wave region, we have included 6 tables of ESI. Table I and II list the 2-line combination differences used in the least squares fits for the ground state molecular constants, with Table I containing only the sub-Doppler IR data from JILA and Table II representing the combined set from the Nesbitt and Miller groups. Similarly, Tables III and IV provide obs., calc., and (obs-calc) transition frequencies from least squares fits for the ν3 band, with ground state constants fixed at the values obtained in Tables I and II, respectively. Likewise, Tables V and VI provide obs., calc., and (obs-calc) transition frequencies from least squares fits for the ν4 band, with ground state constants fixed at the values obtained in Tables I and II, respectively. See DOI: 10.1039/c7cp05776hKortyna, A et al. | 2017
- 29822
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Coupled-cluster sum-frequency generation nonlinear susceptibilities of methyl (CH3) and methylene (CH2) groupsTetsassi Feugmo, Conrard Giresse / Liégeois, Vincent / Champagne, Benoît et al. | 2017
- 29822
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Coupled-cluster sum-frequency generation nonlinear susceptibilities of methyl (CH3) and methylene (CH2) groupsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03509hTetsassi Feugmo, Conrard Giresse et al. | 2017
- 29833
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Different dominant transitions in holmium and ytterbium codoped oxyfluoride glass and glass ceramics originating from varying phonon energy environmentsLiu, Qunhuo / Tian, Ying / Wang, Caizhi et al. | 2017
- 29840
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On the selectivity of the NaChBac channel: an integrated computational and experimental analysis of sodium and calcium permeationGuardiani, Carlo / Fedorenko, Olena A. / Roberts, Stephen K. et al. | 2017
- 29855
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Effect of cooling on droplet size in supersaturation-induced emulsionsLuo, Shirui / Schiffbauer, Jarrod / Luo, Tengfei et al. | 2017
- 29862
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TMAO mediates effective attraction between lipid membranes by partitioning unevenly between bulk and lipid domainsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04603kSukenik, Shahar et al. | 2017
- 29862
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TMAO mediates effective attraction between lipid membranes by partitioning unevenly between bulk and lipid domainsSukenik, Shahar / Dunsky, Shaked / Barnoy, Avishai et al. | 2017
- 29872
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Excited state dynamics for hybridized local and charge transfer state fluorescent emitters with aggregation-induced emission in the solid phase: a QM/MM studyFan, Jianzhong / Cai, Lei / Lin, Lili et al. | 2017
- 29872
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Excited state dynamics for hybridized local and charge transfer state fluorescent emitters with aggregation-induced emission in the solid phase: a QM/MM studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05009gFan, Jianzhong et al. | 2017
- 29886
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The effect of cation mixing controlled by thermal treatment duration on the electrochemical stability of lithium transition-metal oxidesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05530gSun, Gang et al. | 2017
- 29886
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The effect of cation mixing controlled by thermal treatment duration on the electrochemical stability of lithium transition-metal oxidesSun, Gang / Yin, Xucai / Yang, Wu et al. | 2017
- 29895
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Effects of phosphate on biotite dissolution and secondary precipitation under conditions relevant to engineered subsurface processesZhang, Lijie / Kim, Doyoon / Kim, Yongman et al. | 2017
- 29905
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Why is surface diffusion the same in ultrastable, ordinary, aged, and ultrathin molecular glasses?Ngai, K. L. / Paluch, Marian / Rodríguez-Tinoco, Cristian et al. | 2017
- 29913
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Dipole-correlated carrier transportation and orbital reconfiguration in strain-distorted SrNbxTi1−xO3/KTaO3Chen, Jikun / Ke, Xinyou / Wang, Jiaou et al. | 2017
- 29913
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Dipole-correlated carrier transportation and orbital reconfiguration in strain-distorted SrNbxTi1−xO3/KTaO3Electronic supplementary information (ESI) available. See DOI: 10.1039/c7cp06495kChen, Jikun et al. | 2017
- 29918
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Vibrational spectroscopic characterization of arylisoquinolines by means of Raman spectroscopy and density functional theory calculationsDomes, Robert / Domes, Christian / Albert, Christian R. et al. | 2017
- 29918
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Vibrational spectroscopic characterization of arylisoquinolines by means of Raman spectroscopy and density functional theory calculationsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05415gDomes, Robert et al. | 2017
- 29927
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Size effects and odd–even effects in MoS2 nanosheets: first-principles studiesJoo, Paul H. / Cheng, Jianli / Yang, Kesong et al. | 2017
- 29927
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Size effects and odd-even effects in MoS2 nanosheets: first-principles studiesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05402eJoo, Paul H et al. | 2017
- 29934
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Solvatochromic dye LDS 798 as microviscosity and pH probeDoan, Hung / Castillo, Marliu / Bejjani, Micheline et al. | 2017
- 29934
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Solvatochromic dye LDS 798 as microviscosity and pH probeElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05874hDoan, Hung et al. | 2017
- 29940
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Ab initio thermodynamic properties and their uncertainties for crystalline a-methanolCervinka, C. / Beran, G. O. et al. | 2017
- 29940
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Ab initio thermodynamic properties and their uncertainties for crystalline α-methanolČervinka, Ctirad / Beran, Gregory J. O. et al. | 2017
- 29954
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Ultrafast charge transfer dynamics pathways in two-dimensional MoS2–graphene heterostructures: a core-hole clock approachGarcia-Basabe, Yunier / Rocha, Alexandre R. / Vicentin, Flávio C. et al. | 2017
- 29954
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Ultrafast charge transfer dynamics pathways in two-dimensional MoS2-graphene heterostructures: a core-hole clock approachElectronic supplementary information (ESI) available: Optical and AFM image of the MoS2/SiO2/Si heterostructure. Deconvolution of the PL spectra of MoS2/SiO2 and MoS2/graphene/SiO2 heterostructures. Procedure used for the determination of graphene EF and valence band maximum (VBM) of SiO2/Si from the valence band. Determination of spectator shifts in MoS2/SiO2/Si and MoS2/graphene/SiO2/Si heterostructures. S-K L2,3L2,3 RAS spectra fitting on MoS2/SiO2/Si for photon energies corresponding to S 1s to 3px,y and S 1s to 3pz transitions. See DOI: 10.1039/c7cp06283dGarcia-Basabe, Yunier et al. | 2017
- 29963
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Theoretical study on the gas adsorption capacity and selectivity of CPM-200-In/Mg and CPM-200-In/Mg-X (-X = -NH2, -OH, -N, -F)Electronic supplementary information (ESI) available: Table S1 contains XYZ coordinate of the CPM-200-In/Mg-NH2(site2). Table S2, S3 contains LJ potential parameters. Fig. S1 shows the snapshots of VOCs adsorbed in framework. Fig. S2 displays the Radial distribution functions g(r). Fig. S3 shows Isosteric heats of VOCs adsorbed in CPM-200-In/Mg at 298 K. Fig. S4 displays the VDW (a, b) and Coulomb (c) interactions between the host and adsorbate. Fig. S5 shows adsorption selectivities of MOFs in CO2-H2S-CH4 (a, b) and CO2-SO2-N2 (c, d). Fig. S6 contains the CO2 absorption capacity of MOFs. Fig. S7 displays the effect of temperature on gas selectivity of materials in CO2-H2S-CH4 (a, b) and SO2-CO2-N2 (c, d). See DOI: 10.1039/c7cp06141bLiu, Xiao-le et al. | 2017
- 29963
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Theoretical study on the gas adsorption capacity and selectivity of CPM-200-In/Mg and CPM-200-In/Mg–X (–X = –NH2, –OH, –N, –F)Liu, Xiao-le / Chen, Guang-hui / Wang, Xiu-Jun et al. | 2017
- 29975
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A study on the diffusivity of polymers in crowded environments with periodically distributed nanoparticlesHuang, Xiao-Wei / Peng, Yi / Huang, Jian-Hua et al. | 2017
- 29975
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A study on the diffusivity of polymers in crowded environments with periodically distributed nanoparticlesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05514eHuang, Xiao-Wei et al. | 2017
- 29984
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Defect-free network formation and swelling behavior in ionic liquid-based electrolytes of tetra-arm polymers synthesized using a Michael addition reactionYoshitake, Mari / Kamiyama, Yuji / Nishi, Kengo et al. | 2017
- 29991
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A synergistic combination of local tight binding theory and second harmonic generation elucidating surface properties of ZnO nanoparticlesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp06661aNelson, C. B et al. | 2017
- 29991
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A synergistic combination of local tight binding theory and second harmonic generation elucidating surface properties of ZnO nanoparticlesNelson, C. B. / Zubkov, T. / Adair, J. D. et al. | 2017
- 29998
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Band edge tuned ZnxCd1−xS solid solution nanopowders for efficient solar photocatalysisGhosh, Shrabani / Sarkar, Samrat / Das, Bikram Kumar et al. | 2017
- 30010
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Molecular dynamics simulations of pyrrolidinium and imidazolium ionic liquids at graphene interfacesBegić, Srđan / Jónsson, Erlendur / Chen, Fangfang et al. | 2017
- 30021
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Enzymatic degradation of dimensionally constrained polyhydroxybutyrate filmsAnbukarasu, Preetam / Sauvageau, Dominic / Elias, Anastasia L. et al. | 2017
- 30031
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Computer simulation of water desalination through boron nitride nanotubesLiang, Lijun / Li, Jia-Chen / Zhang, Li et al. | 2017
- 30039
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The significance of the amorphous potential energy landscape for dictating glassy dynamics and driving solid-state crystallisationRuggiero, Michael T. / Krynski, Marcin / Kissi, Eric Ofosu et al. | 2017
- 30055
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S-shaped velocity deformation induced by ionic hydration in aqueous salt solution flowFan, Wen / Chen, Jige / Lei, Xiaoling et al. | 2017
- 30063
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Concurrent aerogen bonding and lone pair/anion–π interactions in the stability of organoxenon derivatives: a combined CSD and ab initio studyFrontera, Antonio / Bauzá, Antonio et al. | 2017
- 30063
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Concurrent aerogen bonding and lone pair/anion-p interactions in the stability of organoxenon derivatives: a combined CSD and ab initio studyFrontera, A. / Bauza, A. et al. | 2017
- 30078
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The molecular mechanism of Nystatin action is dependent on the membrane biophysical properties and lipid compositiondos Santos, A. G. / Marquês, J. T. / Carreira, A. C. et al. | 2017
- 30089
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Multiconfiguration pair-density functional theory for doublet excitation energies and excited state geometries: the excited states of CNBao, Jie J. / Gagliardi, Laura / Truhlar, Donald G. et al. | 2017
- 30097
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Preferential adsorption of the additive is not a prerequisite for cononsolvency in water-rich mixturesWang, Jian / Wang, Nian / Liu, Biaolan et al. | 2017
- 30107
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Formation and structure of the ferryl [Fe&z.dbd;O] intermediate in the non-haem iron halogenase SyrB2: classical and QM/MM modelling agreeRugg, G. / Senn, H. M. et al. | 2017
- 30120
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Enhanced fluorescence with nanosecond dynamics in the solid state of metal ion complexes of alkoxy salophensKhan, Tuhin / Datta, Anindya et al. | 2017
- 30128
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Behaviour of DFT-based approaches to the spin–orbit term of zero-field splitting tensors: a case study of metallocomplexes, MIII(acac)3 (M = V, Cr, Mn, Fe and Mo)Sugisaki, Kenji / Toyota, Kazuo / Sato, Kazunobu et al. | 2017
- 30139
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Polarization mechanisms of dielectric materials at a binary liquid interface: impacts on electrowetting actuationBonfante, G. / Roux-Marchand, T. / Audry-Deschamps, M.-C. et al. | 2017
- 30147
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Molecular stacking effect on photoluminescence quantum yield and charge mobility of organic semiconductorsFan, Jianzhong / Lin, Lili / Wang, Chuan-Kui et al. | 2017
- 30157
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Fluoride substitution in LiBH4; destabilization and decompositionRichter, Bo / Ravnsbæk, Dorthe B. / Sharma, Manish et al. | 2017
- 30166
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Probing promoting effects of alkali cations on the reduction of CO at the aqueous electrolyte/copper interfaceGunathunge, Charuni M. / Ovalle, Vincent J. / Waegele, Matthias M. et al. | 2017
- 30173
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Coincident velocity map image reconstruction illustrated by the single-photon valence photoionisation of CF3SF5Bodi, Andra / Hemberger, Patrick / Tuckett, Richard P. et al. | 2017
- 30195
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A novel bacteriochlorin–styrylnaphthalimide conjugate for simultaneous photodynamic therapy and fluorescence imagingPanchenko, Pavel A. / Grin, Mikhail A. / Fedorova, Olga A. et al. | 2017
- 30207
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A dry molten globule-like intermediate during the base-induced unfolding of a multidomain proteinAcharya, Nirbhik / Mishra, Prajna / Jha, Santosh Kumar et al. | 2017
- 30227
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Theoretical design of conjugated diradicaloids as singlet fission sensitizers: quinones and methylene derivativesLópez-Carballeira, Diego / Casanova, David / Ruipérez, Fernando et al. | 2017
- 30239
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Mutation L1196M-induced conformational changes and the drug resistant mechanism of anaplastic lymphoma kinase studied by free energy perturbation and umbrella samplingChen, Jianzhong / Wang, Jinan / Zhu, Weiliang et al. | 2017
- 30249
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Approximate solution of coupled cluster equations: application to the coupled cluster doubles method and non-covalent interacting systemsŚmiga, Szymon / Fabiano, Eduardo et al. | 2017
- 30261
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Effect of donor to acceptor ratio on electrochemical and spectroscopic properties of oligoalkylthiophene 1,3,4-oxadiazole derivativesKurowska, Aleksandra / Zassowski, Pawel / Kostyuchenko, Anastasia S. et al. | 2017
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Effects of phosphate on biotite dissolution and secondary precipitation under conditions relevant to engineered subsurface processesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05158aZhang, Lijie et al. | 2017
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Preferential adsorption of the additive is not a prerequisite for cononsolvency in water-rich mixturesElectronic supplementary information (ESI) available: The detailed fits of free and confined solvent peaks for PWAL and PWDL are shown in Fig. S1. The relationships between preferential adsorption coefficient and the total additive concentration are shown in Fig. S2. See DOI: 10.1039/c7cp04384hWang, Jian et al. | 2017
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Coincident velocity map image reconstruction illustrated by the single-photon valence photoionisation of CF3SF5Electronic supplementary information (ESI) available: Calculated angular dependence of the photoionisation cross section of CF3SF5 to different cation electronic states, Python program code for coincident VMI reconstruction, a detailed tutorial regarding its use and ancillary files. See DOI: 10.1039/c7cp05576eBodi, Andras et al. | 2017
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Defect-free network formation and swelling behavior in ionic liquid-based electrolytes of tetra-arm polymers synthesized using a Michael addition reactionElectronic supplementary information (ESI) available: Details of preparation of TetraPEG ion gel; fitting parameters (kgel, pKa, and ); UV spectra at pH = 3.2 and 4.0; Q obtained by volume change measurements. See DOI: 10.1039/c7cp06126aYoshitake, Mari et al. | 2017
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Band edge tuned ZnxCd1−xS solid solution nanopowders for efficient solar photocatalysisElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp06305aGhosh, Shrabani et al. | 2017
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A novel bacteriochlorin-styrylnaphthalimide conjugate for simultaneous photodynamic therapy and fluorescence imagingElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04449fPanchenko, Pavel A et al. | 2017
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An accidental resonance mediated predissociation pathway of water molecules excited to the electronic C&cmb.tilde; stateElectronic supplementary information (ESI) available: Analysis of the 0.3 eV feature in the TRPES data and the comparison of the photoelectron kinetic energy distributions of the C&cmb.tilde; state with different vibrational excitations. See DOI: 10.1039/c7cp06286aHe, Zhigang et al. | 2017