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1.041 Treffer

1.041 Treffer

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Crown ether-like discrete clusters for sodium binding and gas adsorptionElectronic supplementary information (ESI) available: Perspective views, packing diagrams, topological nets, IR and solid UV-vis spectra, TG curves, powder XRD curves, EPR spectra, solution 13C NMR spectrum for 1H-1, 2, 3-triazole, N2 adsorption–desorption isotherms, O2, N2, H2, CO2, and CH4 adsorption isotherms and data for 2–4, pore distributions, optimized individual conformers and calculated frontier molecular orbitals and energies in 1-1–4-1, crystallographic details, selected bond distances and angles, hydrogen bonds, comparisons of bond distances, bond valence calculations for molybdenum in 1–4, selected bond lengths and NPA charges in 1-1–4-1, geometry optimized coordinates for compounds 1–4 and 1-1–4-1. CCDC 2232987–2232990. For ESI and crystallographic data in CIF or other electronic format see DOI: https://doi.org/10.1039/d3dt00341h

Deng, Lan ; Ma, Deng-Hui ; et al.

In: Dalton transactions, Jg. 52 (2023), Heft 25, S. 8800-8810

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Investigation of Barrier Potential, Structure (Monomer & Dimer), Chemical Reactivity, NLO, MEP, and NPA Analysis of Pyrrole-2- Carboxaldehyde Using Quantum Chemical Calculations

Ramesh, G. ; Reddy, B. Venkatram

In: Polycyclic aromatic compounds, Jg. 43 (2023), Heft 5, S. 4216-4230

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Self-help groups in India: effectiveness of government support programs towards reducing NPAs

Patel, Ajay Kumar ; Jalota, Shikha

In: International journal of governance and financial intermediation, Jg. 1 (2023), Heft 4, S. 287-303

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Structures and bonding properties of lithium polysulfide clusters LiSn−/0 (n = 3–5) and Li2S4−/0: size-selected anion photoelectron spectroscopy and theoretical calculationsElectronic supplementary information (ESI) available: Low-lying isomers of LiSn−/0 (n = 3–5) and Li2S4−/0 clusters calculated at the B3LYP/6-311+G(d) level including their relative energies at the CCSD(T)/aug-cc-pVTZ level; the NPA analysis on the Li and S atoms of all ground-state isomers and the Cartesian coordinates of stable isomers of LiSn−/0 (n = 3–5) and Li2S4−/0 clusters. See DOI: https://doi.org/10.1039/d2cp06061b

Long, Zhen-Chao ; Wei, Zhi-You ; et al.

In: Physical chemistry chemical physics, Jg. 25 (2023), Heft 15, S. 10495-10503

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Prediction of the structures and heats of formation of MO2, MO3, and M2O5 for M = V, Nb, Ta, PaElectronic supplementary information (ESI) available: Geometry analysis of MO2(OH); total atomization energies as a function of basis set; additional FPD corrections; TAEs and heats of formation of M2O5 species at the CBS Q5 limit; TaO2 and TaO2(OH) ΔHf, 0K comparisons; T1 values with HF and PW91 orbitals; NPA charges and NBO population analysis; optimized Cartesian coordinates. See DOI: https://doi.org/10.1039/d3cp00380a

Lontchi, Eddy ; Mason, Marcos M. ; et al.

In: Physical chemistry chemical physics, Jg. 25 (2023), Heft 12, S. 8355-8368

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Theoretical study on hydrogen transfer in the dissociation of dimethyl disulfide radical cationsElectronic supplementary information (ESI) available: Sub-step, free energy barrier, reaction free energy change, HT name and mechanism data, NPA charge- and Hirshfled spin-population data, relative ΔG and key geometric parameter plot, IRC profiles, IBO transformations, variations of key bond lengths, and Cartesian coordinate data. See DOI: https://doi.org/10.1039/d2cp05395k

Cheng, Yuan-Yuan ; Cui, Cheng-Xing

In: Physical chemistry chemical physics, Jg. 25 (2023), Heft 5, S. 3780-3788

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Ethanol- and heat-mediated phase change from a kinetic (Z′ = 4) polymorph to a thermodynamic (Z′ = 1) polymorph for an N2, 6-diaryl-1, 3, 5-triazine-2, 4-diamineElectronic supplementary information (ESI) available: Tables of intra- and inter-molecular parameters, Gibbs free energy and Boltzmann distribution, potential energy profiles, rotational energy barriers, NPA charges, hybrid compositions, two-dimensional fingerprint plots, interaction energies, variable temperature unit-cell data and thermo-microscopic images. CCDC 2215944 and 2215945. For ESI and crystallographic data in CIF or other electronic format see DOI: https://doi.org/10.1039/d2ce01548j

Tan, Sang Loon ; Tan, Yee Seng ; et al.

In: CrystEngComm, Jg. 25 (2023), Heft 5, S. 798-812

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Theoretical mechanism study on the electrochemical benzylation of [60]fullerene derivativesElectronic supplementary information (ESI) available: The calculated NPA charges of IM2 (Table S1), energy barriers for rotation of the Cbenzene–CC60 bond in the reaction pathways (Fig. S1, Fig. S2, and Fig. S3); computational details of ΔG° and ΔG°‡, and Cartesian coordinates for all optimized structures. See DOI: https://doi.org/10.1039/d2cp06027b

Ma, Nana ; Guo, Wenyue ; et al.

In: Physical chemistry chemical physics, Jg. 25 (2023), Heft 10, S. 7251-7256

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Parallel Maude-NPA for Cryptographic Protocol Analysis : 14th Rewriting logic and it's applications International workshop, WRLA

Do, Canh Minh ; Riesco, Adrián ; et al.

In: Lecture notes in computer science, Jg. 13252 (2022), S. 253-273

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Detailansicht für Treffer 10 öffnen

Study on negative pressure assisted hydrodynamic cavitation (NPA-HC) degradation of methylene blue in dye wastewater

Sun, Haosheng ; Qin, Jun ; et al.

In: Chemical engineering research & design, Jg. 181 (2022), S. 1-13

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Study on negative pressure assisted hydrodynamic cavitation (NPA-HC) degradation of methylene blue in dye wastewater

Sun, Haosheng ; Qin, Jun ; et al.

In: Chemical engineering research & design, Jg. 181 (2022), S. 1-13

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Polymeric tungsten carbide nanoclusters as potential non-noble metal catalysts for CO oxidationElectronic supplementary information (ESI) available: Optimized structures of (WC)n and Ptn (n = 1, 2, 4, and 6), evolution of VIE, VEA, η, and ω with the increasing size of (WC)n and Ptn, ESP and electron spin density diagrams of (WC)n and Ptn, low-lying isomers of Xn-O2 and Xn-CO complexes, HOMOs and LUMOs of O2 and CO molecules as well as (WC)n and Ptn, reaction pathway profiles of CO oxidation on Ptn, absorption spectra of (WC)n, Ptn, and IM4, IM6, and IM8 intermediates, the evolution of NPA charges on the (WC)4 and Pt4 clusters, and other critical atoms during the catalytic CO oxidation, the TLH mechanism diagrams of CO oxidation on the (WC)n clusters, Cartesian coordinates of (WC)n, Ptn, Xn-O2, and Xn-CO, and the transition states involved in the CO oxidation mechanism. See DOI: https://doi.org/10.1039/d2nr06097c

Ye, Ya-Ling ; Wang, Wen-Lu ; et al.

In: Nanoscale, Jg. 14 (2022), Heft 48, S. 18231-18240

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(E)-4-((4-Bromobenzylidene) Amino)-N-(Pyrimidin-2-yl) Benzenesulfonamide from 4-Bromobenzaldehyde and Sulfadiazine, Synthesis, Spectral (FTIR, UV–Vis), Computational (DFT, HOMO–LUMO, MEP, NBO, NPA, ELF, LOL, RDG) and Molecular Docking Studies

Sowrirajan, S. ; Elangovan, N. ; et al.

In: Polycyclic aromatic compounds, Jg. 42 (2022), Heft 10, S. 7616-7631

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Detailansicht für Treffer 14 öffnen

Study on negative pressure assisted hydrodynamic cavitation (NPA-HC) degradation of methylene blue in dye wastewater

Sun, Haosheng ; Qin, Jun ; et al.

In: Chemical engineering research & design, Jg. 181 (2022), S. 1-13

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Detailansicht für Treffer 15 öffnen

Impact of market competitiveness and risk management of NPAs of Indian banks on its efficiency

Kanoujiya, Jagjeevan ; Rastogi, Shailesh

In: International journal of monetary economics and finance, Jg. 15 (2022), Heft 2, S. 173-193

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Detailansicht für Treffer 16 öffnen

Chemical bonding in actinyl(v/vi) dipyriamethyrin complexes for the actinide series from americium to californium: a computational investigationElectronic supplementary information (ESI) available: Bond parameters, NPA charges, natural orbital population and spin density of bare actinyl cations, ligand anions and their complexes. QTAIM topology, NOCV contour plots, molecular orbitals and HOMO–LUMO energy gaps are presented as figures. See DOI: https://doi.org/10.1039/d2dt01142e

Jennifer G, Abigail ; Gao, Yang ; et al.

In: Dalton transactions, Jg. 51 (2022), Heft 26, S. 10006-10019

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Detailansicht für Treffer 17 öffnen

Theoretical insight into decatungstate photocatalyzed alkylation of N-tosylimine via hydrogen atom transfer and proton-coupled electron transferElectronic supplementary information (ESI) available: Correction of translational entropy (Table S1), absorption spectra (Fig. S1), energy profile of the stepwise PCET process for C–H activation (Fig. S2), redox potential involved in SET (Tables S2 and S3), fragment charge analysis (Fig. S3), electron population analysis (Fig. S4), NPA charge analysis (Fig. S5), and Cartesian coordinates of optimized structures. See DOI: https://doi.org/10.1039/d2dt00927g

Meng, Lingying ; Dong, Yujiao ; et al.

In: Dalton transactions, Jg. 51 (2022), Heft 20, S. 7928-7935

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Covalency in actinide(iv) hexachlorides in relation to the chlorine K-edge X-ray absorption structureElectronic supplementary information (ESI) available: Complete computational details, additional Mulliken, NPA, bond orders and QTAIM data obtained with various KST and WFT approaches, isosurface plots of natural orbitals optimized with the core RAS approach, calculated Cl K-edge XANES for [ThCl6]2−, and Mulliken and QTAIM analyses of selected core ESs of the Cl K-edge XANES in all [AnCl6]2− (An = Th–Pu) systems. See DOI: 10.1039/d1sc06454a

Sergentu, Dumitru-Claudiu ; Autschbach, Jochen

In: Chemical science, Jg. 13 (2022), Heft 11, S. 3194-3207

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Can a molecular switch exist in both superalkali electride and superalkalide forms?Electronic supplementary information (ESI) available: Data of optimized geometries, absorption wavelengths, NPA charge, and relative energies of different excited states for M3-PHY. See DOI: 10.1039/d1cp05657c

Yi, Xiu-Guang ; Wang, Yin-Feng ; et al.

In: Physical chemistry chemical physics, Jg. 24 (2022), Heft 9, S. 5690-5699

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Computational Investigation on Structural and Reactive Sites (HOMO-LUMO, MEP, NBO, NPA, ELF, LOL, RDG) Identification, Pharmacokinetic (ADME) Properties and Molecular Docking Investigation of (E)-4-((4-chlorobenzylidene) amino) Benzene Sulfonamide Compound

Elangovan, N. ; Sangeetha, R. ; et al.

In: Analytical chemistry letters, Jg. 12 (2022), Heft 1, S. 58-76

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