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228 Treffer

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  1. Detailansicht für Treffer 1 öffnen
    Dieser Titel kann aus lizenzrechtlichen Gründen nur im Campusnetz oder nach Anmeldung angezeigt werden!
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  2. Detailansicht für Treffer 2 öffnen
    Dieser Titel kann aus lizenzrechtlichen Gründen nur im Campusnetz oder nach Anmeldung angezeigt werden!
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  3. Detailansicht für Treffer 3 öffnen
    Mechanistic investigations into the cyclization and crystallization of benzobisoxazole-linked two-dimensional covalent organic frameworks† †Electronic supplementary information (ESI) available: Synthetic procedures, FT-IR, solid-state 13C NMR, TGA, PXRD, SEM, optimized XYZ coordinates, vibrational frequencies, and full NPA results. See DOI:10.1039/c8sc01683f
    Pyles, David A. ; Coldren, William H. ; et al.
    2018
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  4. Detailansicht für Treffer 4 öffnen
    Gating the conductance of extended metal atom chains: a computational analysis of Ru<subscript>3</subscript>(dpa)<subscript>4</subscript>(NCS)<subscript>2</subscript> and [Ru<subscript>3</subscript>(npa)<subscript>4</subscript>(NCS)<subscript>2</subscript>].
    Spivak, Mariano ; de Graaf, Coen ; et al.
    In: Physical Chemistry Chemical Physics (PCCP), Jg. 23 (2021-07-21), Heft 27, S. 14836-14844
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  5. Detailansicht für Treffer 5 öffnen
    Computational study of the mechanism and selectivity of ruthenium-catalyzed hydroamidations of terminal alkynes† †Electronic supplementary information (ESI) available: Energy-profiles for dispersion corrected density functionals, optimized geometrical parameters, NPA charges and frontier molecular orbitals of selected intermediates. Cartesian coordinates and absolute energies of all the studied intermediates and transition states. Complete references for ref. 37 and ref. 38. See DOI:10.1039/c4sc03906h Click here for additional data file.
    Maity, Bholanath ; Gooßen, Lukas J. ; et al.
    2015
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  6. Detailansicht für Treffer 6 öffnen
    Synthesis, photoelectron spectroscopy and quantum chemical study of kinetically unstabilized phosphines complexed by boraneElectronic supplementary information (ESI) available: Preparation of diborane and flash vacuum thermolysis of phosphine-boranes 7and 8, NMR spectra of compounds 10, 12, NPA charges of heavy atoms in the investigated structures (Table S1), calculated Wiberg indices (Table S2), calculated P–C rotational barriers (Table S3), calculated structural parameters of some related compounds (Table S4), calculated IEs for allylphosphine and allylphosphine-borane (Table S5), calculated complexation energies of PH3–BH3(Table S6). Energy changes, Wiberg index changes and NPA charge changes of C, P and B atoms in methylphosphine complexation with borane (Fig. S1–S3) and in ethenylphosphine complexation with borane respectively (Fig. S4–S6), Photoelectron spectra (S7–S13). See DOI: 10.1039/b823186a
    Németh, Balázs ; Khater, Brahim ; et al.
    In: Dalton Transactions: An International Journal of Inorganic Chemistry, Jg. 2009 (2009-04-20), Heft 18, S. 3526-3535
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  7. Detailansicht für Treffer 7 öffnen
    Anodic behaviour of methylidene-cyclopentadiaryl derivatives: cyclic voltammetry and theoretical studyElectronic supplementary information (ESI) available: Optimized Cartesian coordinates and corresponding energies for 1′, 2′ and 3 (both neutral and radical cation species). Complete listing of Mulliken and NPA spin densities and of CHelpG, NPA and MKS charges. See DOI: 10.1039/b704340f
    Hubert, Cécile ; Tran, Khoa ; et al.
    In: New Journal of Chemistry, Jg. 31 (2007-10-04), Heft 10, S. 1730-1737
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  8. Detailansicht für Treffer 8 öffnen
    DFT study on the interaction between monomeric aluminium and chloride ion in aqueous solutionElectronic supplementary information (ESI) available: The optimized geometries using GP, PCM and SM models and a variety of NPA charges as a function of the number of Cl−and OH−ligands in the clusters, and cartesian coordinates all the optimized structures. See DOI: 10.1039/c0dt01822h
    Jin, Xiaoyan ; Yang, Wenjing ; et al.
    In: Dalton Transactions: An International Journal of Inorganic Chemistry, Jg. 40 (2011-04-20), Heft 18, S. 5052-5058
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  9. Detailansicht für Treffer 9 öffnen
    DFT study on the mechanism for the substitution of F−into Al(iii) complexes in aqueous solutionElectronic supplementary information (ESI) available: Structural parameters including bond lengths and NPA charges for GP model and the optimized structures for SM model, the summary of previous mechanistic changeover induced by anion ligand, the calculated transition-state rate constants and transmission coefficients, as well as the Cartesian coordinates and frequencies of all the optimized structures. See DOI: 10.1039/c0dt00594k
    Jin, Xiaoyan ; Qian, Zhaosheng ; et al.
    In: Dalton Transactions: An International Journal of Inorganic Chemistry, Jg. 40 (2010-12-21), Heft 3, S. 567-572
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  10. Detailansicht für Treffer 10 öffnen
    A theoretical study of X ligand effect on catalytic activity of complexes RuHX(diamine)(PPh3)2(X = NCMe, CO, Cl, OMe, OPh, CCMe and H) in H2-hydrogenation of ketonesElectronic supplementary information (ESI) available: Geometric structures of stationary points, structural changes along IRC paths of HT for seven systems, potential energy profiles, the relationship between NPA charge in complex 1and HT barrier, calculated energies of all stationary points. See DOI: 10.1039/b917934h
    In: Dalton Transactions: An International Journal of Inorganic Chemistry, Jg. 39 (2010-02-10), Heft 8, S. 2036-2043
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  11. Detailansicht für Treffer 11 öffnen
    Asymmetric heterometal string complexes: stereochemical control of the unique isomer of (4,0)[CuCuPd(npa)<subscript>4</subscript>Cl][PF<subscript>6</subscript>] and (4,0)[CuCuPt(npa)<subscript>4</subscript>Cl][PF<subscript>6</subscript>].
    Isiah Po-Chun Liu ; Chen, Chi-Hui ; et al.
    In: Chemical Communications, 2009-02-07, Heft 5, S. 577-579
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  12. Detailansicht für Treffer 12 öffnen
    Asymmetric heterometal string complexes: stereochemical control of the unique isomer of (4,0)[CuCuPd(npa)4Cl][PF6] and (4,0)[CuCuPt(npa)4Cl][PF6]Electronic supplementary information (ESI) available: Fig. S1, Fig. S2, Fig. S3, computational details, X-ray structure determinations. CCDC 703959–703960. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/b817032k
    Isiah Po-Chun Liu ; Chen, Chi-Hui ; et al.
    In: Chemical Communications, Jg. 2009 (2009-01-20), Heft 5, S. 577-579
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  13. Detailansicht für Treffer 13 öffnen
    Crystal structure and electronic properties of 2-amino-2-methyl-1-propanol (AMP) carbamateElectronic supplementary information (ESI) available: Details of the preparation of the samples data of IR, TGA, DSC, NMR, X-ray crystallography and calculation results (DFT, NBO, and NPA analyses). CCDC 788599. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c0cc03224g
    Jo, Eunhee ; Jhon, Young Ho ; et al.
    In: Chemical Communications, Jg. 46 (2010-12-28), Heft 48, S. 9158-9160
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  14. Detailansicht für Treffer 14 öffnen
    Nature and strength of C–HO interactions involving formyl hydrogen atoms: computational and experimental studies of small aldehydesElectronic supplementary information (ESI) available: Table S1 Optimized geometries and ESPD and NPA derived atomic charges for monomer and dimers. Table S2 Topological analysis of the electron density at bond critical points for the monomer. Table S3 Geometrical and topological analysis of the electron density at bond critical point for the formyl group in various dimer geometries. Table S4 Variation in the bond critical bond derived properties for the formyl group in various dimer geometries. Table S5 Geometrical changes observed for various aldehyde dimers. Table S6 Optimized geometries and ESPD and NPA derived atomic charges calculated for the formaldehyde clusters. CCDC reference numbers 779999–780001. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c0cp02236e
    Thakur, Tejender S. ; Kirchner, Michael T. ; et al.
    In: Physical Chemistry Chemical Physics (PCCP), Jg. 13 (2011-07-27), Heft 31, S. 14076-14091
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  15. Detailansicht für Treffer 15 öffnen
    Dealloying to nanoporous Au/Pt alloys and their structure sensitive electrocatalytic propertiesElectronic supplementary information (ESI) available: EDS compositional analysis of Au/Pt/Cu source alloys, SEM images of dealloyed Pt20Cu80and Au20Cu80samples, EDS compositional analysis of the resulting Au/Pt NPAs, CVs of Au/Pt NPAs and Pt/C catalysts in HCOOH mixed solutions. See DOI: 10.1039/b917788d
    Xu, Caixia ; Wang, Rongyue ; et al.
    In: Physical Chemistry Chemical Physics (PCCP), Jg. 12 (2010-01-07), Heft 1, S. 239-246
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  16. Detailansicht für Treffer 16 öffnen
    Performance enhancement using an embedded nano-pyramid in a perovskite solar cell with TaTm as a hole transport layer.
    Bhattarai, Sagar ; Hossain, M. Khalid ; et al.
    In: New Journal of Chemistry, Jg. 47 (2023-10-21), Heft 39, S. 18332-18340
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  17. Detailansicht für Treffer 17 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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  18. Detailansicht für Treffer 18 öffnen
    Ambipolar organic transistors and near-infrared phototransistors based on a solution-processable squarilium dyeElectronic supplementary information (ESI) available: (1) coordinates, energy decomposition and list of frequencies for optimized singlet ground-state SQ1using the DFT, (2) the complete NPA and NBO analysis, (3) experimental ATR/TF-IR spectrum of SQ1. CCDC reference numbers 716801(structural X-ray diffraction data have been deposited as a CIF with the CCDC with the ref. code SQ1). For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/b919970e
    In: Journal of Materials Chemistry, Jg. 20 (2010-04-27), Heft 18, S. 3673-3680
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  19. Detailansicht für Treffer 19 öffnen
    Cd(II) and Zn(II) coordination polymer-assisted CO<subscript>2</subscript>/cyclohexene oxide copolymerization with a double metal cyanide catalyst.
    Huang, Zi-Qing ; Chen, Jia-Qi ; et al.
    In: CrystEngComm, Jg. 26 (2024-03-28), Heft 12, S. 1701-1709
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  20. Detailansicht für Treffer 20 öffnen
    Asymmetric heterometal string complexes: stereochemical control of the unique isomer of (4,0)[CuCuPd(npa)<subscript>4</subscript>Cl][PF<subscript>6</subscript>] and (4,0)[CuCuPt(npa)<subscript>4</subscript>Cl][PF<subscript>6</subscript>].
    Isiah Po-Chun Liu ; Chen, Chi-Hui ; et al.
    In: Chemical Communications, 2009-02-07, Heft 5, S. 577-579
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