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1.041 Treffer

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  1. Detailansicht für Treffer 21 öffnen
    Janusene as a silver ion scavenger: insights from computationElectronic supplementary information (ESI) available: System illustrations, geometrical parameters, NPA charges, MEP isosurfaces, NOCV deformation densities, 'XYZ' coordinates, and NCI and QTAIM analyses for all minima structures (1a–5). See DOI: 10.1039/d1nj03833h
    Colaço, Matheus C. ; Caramori, Giovanni F. ; et al.
    In: New journal of chemistry, Jg. 46 (2022), Heft 5, S. 2393-2404
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  2. Detailansicht für Treffer 22 öffnen
    An Optimizing Protocol Transformation for Constructor Finite Variant Theories in Maude-NPA : 25th European symposium on research in computer security, ESORICS
    Aparicio-Sánchez, Damián ; Escobar, Santiago ; et al.
    In: Lecture notes in computer science, Jg. 12309 (2020), S. 230-250
    Konferenz
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  3. Detailansicht für Treffer 23 öffnen
    Designing an alkali-metal-like superatom Ca3B for ambient nitrogen reduction to ammoniaElectronic supplementary information (ESI) available: The HOMO–LUMO gaps calculated by different methods for Ca3B, VIE and NPA charges on boron atoms of M3B; the change in NPA charges of the Ca3 subunit, B atoms, and N2 of Ca3B–N2 before and after N2 adsorption; optimized structures of Ca3B+, Be3B, Mg3B, N2, HNNH, PhNNPh, and low-lying Ca3B–N2 isomers, Ca3B–N2H; relationship between VIE values and NPA charges on boron atoms and the size of ligand; selected geometric and energy parameters of above structures; the distance of the N–N bond of each intermediate in the reduction pathway. See DOI: 10.1039/d1cp01533h
    Zhang, Xiao-Ling ; Ye, Ya-Ling ; et al.
    In: Physical chemistry chemical physics, Jg. 23 (2021), Heft 34, S. 18908-18915
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  4. Detailansicht für Treffer 24 öffnen
    Gating the conductance of extended metal atom chains: a computational analysis of Ru3(dpa)4(NCS)2 and [Ru3(npa)4(NCS)2]Electronic supplementary information (ESI) available: Relativistic effects on the electronic structure of Ru3(npa)4(NCS)2+; MPSH eigenvalues (left) and transmission spectra (right) and for Ru3(dpa)4(NCS)2; device configuration with the EMAC and the heteroatom in the cell; transmission spectra obtained with the heteroatoms located at different distances from the EMAC; calculated current vs. applied voltage for the 2 : 2 isomer of 2. See DOI: 10.1039/d1cp02429a
    Spivak, Mariano ; de Graaf, Coen ; et al.
    In: Physical chemistry chemical physics, Jg. 23 (2021), Heft 27, S. 14836-14844
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  5. Detailansicht für Treffer 25 öffnen
    Non-polyamide nanofiltration (NPA-NF) membrane: A non-mainstream but indispensable member of the 'membrane family'
    Zhang, Ruijun ; Sun, Qianzhi ; et al.
    In: Desalination, Jg. 564 (2023)
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  6. Detailansicht für Treffer 26 öffnen
    Economic slowdown, NPA crisis and productivity behavior of Indian banks
    Goswami, Anju ; Gulati, Rachita
    In: International journal of productivity and performance management, Jg. 71 (2021), Heft 4, S. 1312-1342
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  7. Detailansicht für Treffer 27 öffnen
    THE IMPACT OF NPAS ON PROFITABILITY OF PUBLIC SECTOR BANKS IN INDIA
    Saradhi, V. Raveendra ; Siddiqui, Areej A.
    In: Finance India, Jg. 35 (2021), Heft 3, S. 861-872
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  8. Detailansicht für Treffer 28 öffnen
    Economic slowdown, NPA crisis and productivity behavior of Indian banks
    Goswami, Anju ; Gulati, Rachita
    In: International journal of productivity and performance management, Jg. 71 (2021), Heft 4, S. 1312-1342
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  9. Detailansicht für Treffer 29 öffnen
    Predicted structure and selectivity of 3d transition metal complexes with glutamic N, N-bis(carboxymethyl) acidElectronic supplementary information (ESI) available: Geometrical parameters topological data energies and free energy of the 5 HGLDA3− isomers, the thermodynamic cycle used for the complexation of the metal ion, dependence of DFT calculated free energy, complexation energy, preorganization energy, stabilization, energy and GLDA–metal charge transfer ΔQ on the atomic number of the late first-row transition series some properties of GLDA4−: MEPs, Dual descriptors, NPA numerical charges, Bader charges). See DOI: 10.1039/d1nj03298d
    Mechachti, Fatima ; Lakehal, Salima ; et al.
    In: New journal of chemistry, Jg. 45 (2021), Heft 39, S. 18366-18378
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  10. Detailansicht für Treffer 30 öffnen
    Generalized energy-based fragmentation approach for calculations of solvation energies of large systemsElectronic supplementary information (ESI) available: Details of GEBF-SMD formula derivation and GEBF-SMD calculations with different NPA charges. See DOI: 10.1039/d1cp02814f
    Liao, Kang ; Wang, Shirong ; et al.
    In: Physical chemistry chemical physics, Jg. 23 (2021), Heft 35, S. 19394-19401
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  11. Detailansicht für Treffer 31 öffnen
    NPA geocell for a railway line repair in a permafrost region
    Pokharel, Sanat ; Breault, Marc
    In: Geosynthetics, Jg. 39 (2021), Heft 3, S. 12-21
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  12. Detailansicht für Treffer 32 öffnen
    Hydrated alkali-B11H14 salts as potential solid-state electrolytesElectronic supplementary information (ESI) available: Experimental details. XRPD, TDA-MS, TGA-DSC, LSV, TPPA data. Rietveld refinement, in situ synchrotron PXRD plots and SC-XRD data. CSD 2090015 and CSD 2031335. Nyquist and ionic conductivity plots. Experimental and DFT calculated multinuclear NMR and FTIR spectroscopic data. DFT calculated data for B11H14− and B11H13OH− including atomic coordinates, bond lengths and angles, and NPA analysis. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/d1ta01551f
    H. P. Souza, Diego ; Møller, Kasper T. ; et al.
    In: Journal of materials chemistry.A, Jg. 9 (2021), Heft 26, S. 15027-15037
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  13. Detailansicht für Treffer 33 öffnen
    Synthesis, Spectroscopic Characterization (FT-IR, NMR, UV), NPA, NBO, NLO, Thermochemical Analysis and Molecular Docking Studies of 2-((4-hydroxyphenyl)(piperidin-1-yl)methyl)phenol
    Ulaş, Y.
    In: Journal of computational biophysics and chemistry, Jg. 20 (2021), Heft 3, S. 323-335
    serialPeriodical
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  14. Detailansicht für Treffer 34 öffnen
    A new strategy to construct gold nanocluster-based optical probes using luminescence resonance energy transferElectronic supplementary information (ESI) available: Synthesis and characterization of NPA-MPCs and supplementary spectral results. See DOI: 10.1039/d1cc01482j
    Zhai, Shuyang ; Hu, Wei ; et al.
    In: Chemical communications, Jg. 57 (2021), Heft 45, S. 5542-5545
    serialPeriodical
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  15. Detailansicht für Treffer 35 öffnen
    Selective catalytic reduction of NO with NH3 over Cu-exchanged CHA, GME, and AFX zeolites: a density functional theory studyElectronic supplementary information (ESI) available: The computational models of cha (42T), gme (36T) and aft (54T); the reaction mechanism for the SCR reaction in the Cu-zeolite; reaction energy diagrams and optimized structures of intermediates and transition states for reduction by NO and NH3 on CuIIOH–Al-cha and CuIIOH–Al-aft; reaction energy diagrams and optimized structures of intermediates and transition states for reduction by NO and NH3 on CuII–2Al-gme and -aft; deformation energies of intermediates and transition states with respect to the pristine structures of CuII–2Al-cha, -gme, and -aft; reaction energy diagrams and local structures of intermediates and transition states for oxidation by CuI–2AlH-cha, -gme, and -aft; local geometries of the INT1, TS1, INT2, TS2 and INT3 of cha, gme, and aft at the 2Al site; local geometries of the TS3, INT5, and INT6 of cha, gme, and aft at the Al site; deformation energies of intermediates and transition states for the oxidation with respect to the pristine structures of CuI–Al-cha, -gme, and -aft; deformation energies of intermediates and transition states for the oxidation with respect to the pristine structures of CuI–2AlH-cha, -gme, and -aft; optimized structures and relative energies of INT1, INT2, and INT4 for gme and aft; interaction energies between the [zeolite]2− cage and the inner 2[CuI(NH3)2]+/2[OCuI(NH3)2]+ ion in INT1 and INT4 as well as relative energies of the outer cage and the inner ion for cha and aft; local geometries of intermediates and transition states for the O2 activation by the 2[NH3-CuI-NH3] dimer in 2Al-gme, and -aft; potential energy surface between INT2 and INT3 for the O2 activation by the 2[NH3–CuI–NH3] dimer in 2Al-cha; natural electron configuration of Cu in Cu-cha, Cu-gme, and Cu-aft; NPA charge of Cu in Cu-cha, Cu-gme, and Cu-aft. See DOI: 10.1039/d0cy02342f
    Zhao, Pei ; Boekfa, Bundet ; et al.
    In: Catalysis science & technology, Jg. 11 (2021), Heft 5, S. 1780-1790
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  16. Detailansicht für Treffer 36 öffnen
    Non-covalent interactions involving remote substituents influence the topologies of supramolecular chains featuring hydroxyl-O–H⋯O(hydroxyl) hydrogen bonding in crystals of (HOCH2CH2)2NC(S)N(H)(C6H4Y-4) for Y = H, Me, Cl and NO2Electronic supplementary information (ESI) available: Crystallographic data, electrostatic potential charge deviations, NPA charges, HOMO–LUMO plots, PXRD patterns, molecular packing diagram, NCI and QTAIM plots. CCDC 2047050–2047053 contain the supplementary crystallographic data for this paper. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/d0ce01810d
    Tan, Sang Loon ; Tiekink, Edward R. T.
    In: CrystEngComm, Jg. 23 (2021), Heft 8, S. 1723-1743
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  17. Detailansicht für Treffer 37 öffnen
    Fabrication of stimuli-responsive nanogels for protein encapsulation and traceless release without introducing organic solvents, surfactants, or small-molecule cross-linkersElectronic supplementary information (ESI) available: 1H NMR spectrum of the monomer 2-(2-(2-hydroxyethyl)disulfanyl)ethyl methacrylate. The UV-vis spectra of the nanogel N-B preparation solution at different times. The standard curves of the BCA method used in BSA and lysozyme quantitative measurements. UV-vis absorbance spectra of NPA hydrolysis catalyzed by BSA, N-B and DTT treated N-B. Transmittance of N-L aqueous solution as a function of temperature. See DOI: 10.1039/d0py01600d
    Zhang, Yue ; Zhang, Daowen ; et al.
    In: Polymer chemistry, Jg. 12 (2021), Heft 4, S. 554-563
    serialPeriodical
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  18. Detailansicht für Treffer 38 öffnen
    NPA Resolution and Bad Bank
    Das, Santosh Kumar
    In: Economic and political weekly, Jg. 57 (2022), Heft 20, S. 13-15
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  19. Detailansicht für Treffer 39 öffnen
    Maude-NPA and Formal Analysis of Protocols with Equational Theories : NATO Advanced Study Institute on Engineering Secure and Dependable Software Systems
    Meadows, Catherine ; Escobar, Santiago ; et al.
    In: NATO security through science series D, Jg. 53 (2019), S. 163-188
    Konferenz
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  20. Detailansicht für Treffer 40 öffnen
    Magnetic–plasmonic Ni@Au core–shell nanoparticle arrays and their SERS propertiesElectronic supplementary information (ESI) available: A low magnification SEM image of the Ni50@Au50 NPAs, EDS mapping scans of single crystalized Ni50@Au50 nanoparticle, plots of the grainsize distribution of the as-annealed Ni@Au core–shell particles, SERS spectra of the 10−6 M R6G molecules adsorbed on the substrates of Ni100 (7) and Ni80@Au20, SERS spectra of the 10−4 M R6G molecules adsorbed on the substrates of Au100 (1), Ni20@Au80 (2), Ni40@Au60 (3), Ni50@Au50 (4), Ni60@Au40 (5) and Ni80@Au20 (6) NPAs, respectively (TIFF). See DOI: 10.1039/c9ra10354f
    Wang, Lu ; Wang, Zuobin ; et al.
    In: RSC advances, Jg. 10 (2020), Heft 5, S. 2661-2669
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