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26 Treffer

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  1. Detailansicht für Treffer 1 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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  2. Detailansicht für Treffer 2 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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  3. Detailansicht für Treffer 3 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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  4. Detailansicht für Treffer 4 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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  5. Detailansicht für Treffer 5 öffnen
    Mechanistic study on the formation of the alkyl acrylates from CO<subscript>2</subscript>, ethylene and alkyl iodides over nickel-based catalyst.
    Zhu, Youcai ; Mu, Yue ; et al.
    In: Physical Chemistry Chemical Physics (PCCP), Jg. 25 (2023-09-28), Heft 36, S. 24733-24744
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  6. Detailansicht für Treffer 6 öffnen
    Photoswitchable nonlinear optical properties of azobenzene-based supramolecular complexes: insights from density functional theory.
    Nisar, Aqsa ; Tabassum, Sobia ; et al.
    In: Physical Chemistry Chemical Physics (PCCP), Jg. 25 (2023-08-14), Heft 30, S. 20430-20450
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  7. Detailansicht für Treffer 7 öffnen
    Structures and bonding properties of lithium polysulfide clusters LiS<subscript>n</subscript><superscript>−/0</superscript> (n = 3–5) and Li<subscript>2</subscript>S<subscript>4</subscript><superscript>−/0</superscript>: size-selected anion photoelectron spectroscopy and theoretical calculations.
    Long, Zhen-Chao ; Wei, Zhi-You ; et al.
    In: Physical Chemistry Chemical Physics (PCCP), Jg. 25 (2023-04-21), Heft 15, S. 10495-10503
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  8. Detailansicht für Treffer 8 öffnen
    Atomic charges in molecules defined by molecular real space partition into atomic subspaces.
    Zhao, Jian ; Zhu, Zun-Wei ; et al.
    In: Physical Chemistry Chemical Physics (PCCP), Jg. 25 (2023-04-07), Heft 13, S. 9020-9030
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  9. Detailansicht für Treffer 9 öffnen
    The nature of stability and adsorption interactions of binary Au–Li clusters with bridge adsorption structures.
    Zhang, Manli ; Zhu, Qiyong ; et al.
    In: Physical Chemistry Chemical Physics (PCCP), Jg. 25 (2023-01-21), Heft 3, S. 2265-2273
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  10. Detailansicht für Treffer 10 öffnen
    Structure determination and bonding properties of gas-phase OPt<subscript>2</subscript><superscript>−</superscript> anion and its neutral form.
    Lu, Sheng-Jie
    In: Physical Chemistry Chemical Physics (PCCP), Jg. 24 (2022-11-14), Heft 42, S. 26023-26028
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  11. Detailansicht für Treffer 11 öffnen
    Adsorption properties of pyramidal superatomic molecules based on the structural framework of the Au<subscript>20</subscript> cluster.
    Liu, Qiman ; Zhang, Manli ; et al.
    In: Physical Chemistry Chemical Physics (PCCP), Jg. 24 (2022-05-28), Heft 20, S. 12410-12418
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  12. Detailansicht für Treffer 12 öffnen
    Dehydrogenation of ammonia–borane to functionalize neutral and Li<superscript>+</superscript>-encapsulated C<subscript>60</subscript>, C<subscript>70</subscript> and C<subscript>36</subscript> fullerene cages: a DFT approach.
    Ghosh, Avik ; Banerjee, Soumadip ; et al.
    In: Physical Chemistry Chemical Physics (PCCP), Jg. 24 (2022-02-14), Heft 6, S. 4022-4041
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  13. Detailansicht für Treffer 13 öffnen
    Properties of gaseous closo-[B<subscript>6</subscript>X<subscript>6</subscript>]<superscript>2−</superscript> dianions (X = Cl, Br, I).
    Rohdenburg, Markus ; Yang, Zheng ; et al.
    In: Physical Chemistry Chemical Physics (PCCP), Jg. 22 (2020-08-21), Heft 31, S. 17713-17724
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  14. Detailansicht für Treffer 14 öffnen
    Investigating the CO2uncaging mechanism of nitrophenylacetates by means of fs-IR spectroscopy and quantum chemical calculations.
    Karsten NeumannThese authors contributed equally to this work. ; Verhoefen, Mirka-Kristin ; et al.
    In: Physical Chemistry Chemical Physics (PCCP), Jg. 13 (2011-09-21), Heft 38, S. 17367-17377
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  15. Detailansicht für Treffer 15 öffnen
    A simple model for calculating atomic charges in molecules.
    Voityuk, Alexander A. ; Stasyuk, Anton J. ; et al.
    In: Physical Chemistry Chemical Physics (PCCP), Jg. 20 (2018-09-28), Heft 36, S. 23328-23337
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  16. Detailansicht für Treffer 16 öffnen
    Study on the mechanism of platinum(ii)-catalyzed asymmetric ring-opening addition of oxabicyclic alkenes with arylboronic acids.
    Lin, Sipeng ; Xu, Chao ; et al.
    In: Physical Chemistry Chemical Physics (PCCP), Jg. 20 (2018-05-28), Heft 20, S. 14105-14116
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  17. Detailansicht für Treffer 17 öffnen
    How does the total charge and isomerism influence the Ru–NO ammine complexes?
    Pereira Orenha, Renato ; Tfouni, Elia ; et al.
    In: Physical Chemistry Chemical Physics (PCCP), Jg. 20 (2018-05-21), Heft 19, S. 13348-13356
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  18. Detailansicht für Treffer 18 öffnen
    How active sites facilitate charge-transfer interactions of silver and gold clusters with TCNQ?
    Chen, Jing ; Luo, Zhixun ; et al.
    In: Physical Chemistry Chemical Physics (PCCP), Jg. 19 (2017-08-28), Heft 32, S. 21777-21782
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  19. Detailansicht für Treffer 19 öffnen
    Reactions between hydroxyl-substituted alkylperoxy radicals and Criegee intermediates: correlations of the electronic characteristics of methyl substituents and the reactivity.
    Zhao, Qiangli ; Liu, Fengyi ; et al.
    In: Physical Chemistry Chemical Physics (PCCP), Jg. 19 (2017-06-21), Heft 23, S. 15073-15083
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  20. Detailansicht für Treffer 20 öffnen
    Mutual solubilities between water and non-aromatic sulfonium-, ammonium- and phosphonium-hydrophobic ionic liquids.
    Kurnia, Kiki A. ; Quental, Maria V. ; et al.
    In: Physical Chemistry Chemical Physics (PCCP), Jg. 17 (2015-02-08), Heft 6, S. 4569-4577
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