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20 Treffer

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  1. Detailansicht für Treffer 1 öffnen
    The effect of solvent polarity on the photophysical properties of 4-cyano-4′-methylthiodiphenylacetylene: A prototypic donor–acceptor systemElectronic supplementary information (ESI) available: Deconvolution of the absorption spectrum recorded for 1in cyclohexane solution and in acetonitrile into Gaussian components; effect of temperature on the fluorescence spectrum recorded in a transparent KBr disc; correlation between the radiative rate constant and the emission maximum, as expressed in terms of eqn. (1); correlation between the radiative rate constant and the fluorescence maximum, as expressed in terms of eqn. (2). See http://dx.doi.org/10.1039b506776f
    Benniston, Andrew C. ; Harriman, Anthony ; et al.
    In: Physical Chemistry Chemical Physics (PCCP), Jg. 7 (2005), Heft 16, S. 3041-3047
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  3. Detailansicht für Treffer 3 öffnen
    A comparison of methods for measuring relative radical stabilities of carbon-centred radicalsIn fond memory of our friend and colleague, Emeritus Professor Athel Beckwith FAA, FRACI, FRS and in recognition of his many distinguished contributions to chemistry. Athel died on May 15th, 2010.Electronic supplementary information (ESI) available: Available experimental data corresponding to the BDEs in Table 1(Table S1). BDE[CH3–CH2X] obtained by eqn (9), using χ[CH2X] obtained only from eqn (10), compared to the corresponding G3(MP2)-RAD values (Table S2). A comparison of B3-LYP/6-31G(d) and G3(MP2)-RAD electron affinities and ionisation potentials (Table S3); RSEVvalues for CH2X, CH(CH3)CH3and C(CH3)2X obtained viathe various possible approaches (Tables S4–S6). Complete optimized geometries of all species (Table S7). See DOI: 10.1039/c003880f
    Coote, Michelle L. ; Lin, Ching Yeh ; et al.
    In: Physical Chemistry Chemical Physics (PCCP), Jg. 12 (2010-09-07), Heft 33, S. 9597-9610
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  4. Detailansicht für Treffer 4 öffnen
    Beyond NICS: estimation of the magnetotropicity of inorganic unsaturated planar ringsElectronic supplementary information (ESI) available: Details of calculation and logarithmic fitting of eqn (4). See DOI: 10.1039/c1cp21952a.
    Pelloni, Stefano ; Monaco, Guglielmo ; et al.
    In: Physical Chemistry Chemical Physics (PCCP), Jg. 13 (2011-11-15), Heft 46, S. 20666-20672
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  5. Detailansicht für Treffer 5 öffnen
    Predicting hydration Gibbs energies of alkyl-aromatics using molecular simulation: a comparison of current force fields and the development of a new parameter set for accurate solvation dataElectronic supplementary information (ESI) available: Detailed results of predicted Gibbs energies of hydration for mono-substituted aromatics using the different force fields, NPA and CHelpG charges for molecules of the training and test sets, correlations obtained for the variation of the electrostatic component of the Gibbs energy with the values of the point charges for BZ and TMB are given. A tutorial example of calculation of point charges using eqn (6)is also included. Finally, predictions of liquid densities, enthalpies of vaporization and dielectric constants using the new data set, as well as computed RDFs for liquid benzene, are also shown. See DOI: 10.1039/c1cp21245a
    Garrido, Nuno M. ; Jorge, Miguel ; et al.
    In: Physical Chemistry Chemical Physics (PCCP), Jg. 13 (2011-09-21), Heft 38, S. 17384-17394
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  6. Detailansicht für Treffer 6 öffnen
    A “counter-charge layer in generalized solvents” framework for electrical double layers in neat and hybrid ionic liquid electrolytesElectronic supplementary information (ESI) available: Oscillatory orientation of the ACN dipole near the electrode surface and a detailed derivation of eqn (4). See DOI: 10.1039/c1cp21428d
    Feng, Guang ; Huang, Jingsong ; et al.
    In: Physical Chemistry Chemical Physics (PCCP), Jg. 13 (2011-08-04), Heft 32, S. 14723-14734
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  7. Detailansicht für Treffer 7 öffnen
    Diketopyrrolopyrrole-based acceptor polymers for photovoltaic applicationElectronic supplementary information (ESI) available: Dark current density characteristics of the electron-only devices of the pure polymers and their blends with P3HT, including fits to eqn (4). See DOI: 10.1039/c1cp20313d
    Falzon, Marie-France ; Zoombelt, Arjan P. ; et al.
    In: Physical Chemistry Chemical Physics (PCCP), Jg. 13 (2011-04-27), Heft 19, S. 8931-8939
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  8. Detailansicht für Treffer 8 öffnen
    Structure of clean and hydrated α-Al2O3(1102) surfaces: implication on surface chargeElectronic supplementary information (ESI) available: Details of the calculation of the surface free energy of the different clean (1102) α-Al2O3surface terminations, discussion on the validity of eqn (10)and test calculations of the k-point grid for the Brillouin integration, number of alumina layers and vacuum thickness.
    Tougerti, Asma ; Méthivier, Christophe ; et al.
    In: Physical Chemistry Chemical Physics (PCCP), Jg. 13 (2011-04-14), Heft 14, S. 6531-6543
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  9. Detailansicht für Treffer 9 öffnen
    A master-equation approach to the description of proton-driven spin diffusion from crystal geometry using simulated zero-quantum lineshapesElectronic supplementary information (ESI) available: PDSD build-up curves with 15 and 20 kHz MAS; derivations of eqn (1), (2) and (5), (6); convergence of single-quantum lineshapes. See DOI: 10.1039/c1cp00004g
    Dumez, Jean-Nicolas ; Emsley, Lyndon
    In: Physical Chemistry Chemical Physics (PCCP), Jg. 13 (2011-04-06), Heft 16, S. 7363-7370
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  10. Detailansicht für Treffer 10 öffnen
    Carbon nanotubes as photoprotectors of organic dyes: reversible photoreaction instead of permanent photo-oxidationElectronic supplementary information available (ESI): UV-vis absorption spectra, determination of fluorescence quantum yield in solution, deduction of eqn (3), blinking traces of single RhB molecule on bare glass and on SWNT, and determination of the density of RhB in RhB/SWNT. See DOI: 10.1039/c0cp02764b
    Long, Dewu ; Lin, Hongzhen ; et al.
    In: Physical Chemistry Chemical Physics (PCCP), Jg. 13 (2011-03-16), Heft 13, S. 5771-5777
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  11. Detailansicht für Treffer 11 öffnen
    Measurement of hetero-nuclear distances using a symmetry-based pulse sequence in solid-state NMRElectronic supplementary information (ESI) available: Simulated signal fraction data; effect of rf field inhomogeneity; experimental REDOR signals for glycine; simulated REDOR signal fraction versusrecoupling time; validity of eqn (9). See DOI: 10.1039/b926546e
    Chen, Lei ; Wang, Qiang ; et al.
    In: Physical Chemistry Chemical Physics (PCCP), Jg. 12 (2010-08-28), Heft 32, S. 9395-9405
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  13. Detailansicht für Treffer 13 öffnen
    Study of supercooled orientationally disordered binary solid solutions II: cyclohexyl derivatives, neopentanol and neopentylglycolElectronic supplementary information (ESI) available: Details of the parameters of eqn (2); supplementary Figures 1–7. See DOI: 10.1039/b907215b
    Singh, L. P. ; Murthy, S. S. N. ; et al.
    In: Physical Chemistry Chemical Physics (PCCP), Jg. 11 (2009-10-28), Heft 40, S. 9278-9292
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  14. Detailansicht für Treffer 14 öffnen
    Electrochemical reduction of oxygen on nanoparticulate gold electrodeposited on a molecular templateElectronic supplementary information (ESI) available: Mathematical derivation of eqn (2). See DOI: 10.1039/b818439a.
    Mirkhalaf, Fakhradin ; Tammeveski, Kaido ; et al.
    In: Physical Chemistry Chemical Physics (PCCP), Jg. 11 (2009-05-14), Heft 18, S. 3463-3471
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  15. Detailansicht für Treffer 15 öffnen
    Effective force coarse-grainingElectronic supplementary information (ESI) available: Derivation of eqn (4); comparison of the EF-CG and MS-CG methods. See DOI: 10.1039/b819182d.
    Yanting WangPresent address: Center for Advanced Modeling and Simulation ; Idaho National Laboratory ; et al.
    In: Physical Chemistry Chemical Physics (PCCP), Jg. 11 (2009-03-28), Heft 12, S. 2002-2015
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  16. Detailansicht für Treffer 16 öffnen
    Reply to the ‘Comment on ““Where does the fluorescing moiety reside in a carbon dot?”– Investigations based on fluorescence anisotropy decay and resonance energy transfer dynamics”’ by H. C. Joshi, Phys. Chem. Chem. Phys., 2019, 21, DOI: 10.1039/c9cp00136k
    Das, Ananya ; Roy, Debjit ; et al.
    In: Physical Chemistry Chemical Physics (PCCP), Jg. 21 (2019-06-28), Heft 24, S. 13370-13373
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  17. Detailansicht für Treffer 17 öffnen
    Reply to the 'comment on "impact of water on the BrO + HO<subscript>2</subscript> gas-phase reaction: mechanism, kinetics and products"' by R. Chow, D. K. W. Mok, E. P. F. Lee and J. M. Dyke, Phys. Chem. Chem. Phys., 2021, 23, DOI: 10.1039/D0CP00222D.
    Tsona, Narcisse T. ; Tang, Shanshan ; et al.
    In: Physical Chemistry Chemical Physics (PCCP), Jg. 23 (2021-03-14), Heft 10, S. 6316-6318
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  18. Detailansicht für Treffer 18 öffnen
    Validity of the Hammett equation for isolated molecules: basicity of 3- and 4-substituted benzonitriles
    Exner, Otto ; Böhm, Stanislav
    In: Physical Chemistry Chemical Physics (PCCP), Jg. 6 (2004), Heft 14, S. 3864-3871
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  19. Detailansicht für Treffer 19 öffnen
    The equation of state of hard-spherocylinder fluid mixtures
    Souza, Luís E. S. de ; Canuto, Sylvio
    In: Physical Chemistry Chemical Physics (PCCP), Jg. 4 (2002-03-04), Heft 6, S. 922-925
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  20. Detailansicht für Treffer 20 öffnen
    Unimolecular phase space theory rates by inversion of angular momentum-conserved partition function
    Forst, Wendell
    In: Physical Chemistry Chemical Physics (PCCP), Jg. 1 (1999-03-21), Heft 6, S. 1283-1291
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