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Feasibility of qualitative identification of some metal elements in rice grains using laser desorption ionization-time of flight mass spectrometry
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Mechanistic insight into the catalytic activities of metallic sites on nitrogen-doped graphene quantum dots for CO2 hydrogenation
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10.1016/j.cartre.2024.100430 |
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The effect of water molecule configurations on the type of core ionized site: O1s core ionization of ascorbic acid in water
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10.1016/j.molliq.2024.126341 |
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Electrochemical synthesis of Mn-Ni-S on titania nanotubes as new dual-function electrodes for photo-assisted asymmetric supercapacitors
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10.1016/j.ijhydene.2024.09.192 |
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The effect of metal centers on the electronic transitions of HOMO- and heteronuclear Ru(II) and Os(II) complexes with 2,3,5,6-tetrakis(2-pyridyl) pyrazine: A combined theoretical and experimental study
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10.1016/j.ica.2024.122383 |
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Comprehensive Computational Investigation of the Porphyrin-Based COF as a Nanocarrier for Delivering Anti-Cancer Drugs: A Combined MD Simulation and DFT Calculation
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10.1021/acs.langmuir.4c02154 |
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The Effect of Doping TiO2 Monolayer with Sn+4, Pb+4, and S-2 Ions on H2 Production by Photocatalytic Water Splitting: Periodic DFT Modeling
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Intermolecular hydrogen bonding in DNA base pairs interacting with different numbers of bare and hydrated Li+: NBO, QTAIM, and computational spectroscopic studies
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Theoretical Spectroscopic Study of Normal Raman and Charge Transfer Surface-Enhanced Raman Scattering (SERS) Spectra of the Adsorbed <scp>l</scp>- and <scp>d</scp>-Cysteine on the Chiral Au<sub>34</sub> and Ag<sub>4</sub>@Au<sub>30</sub> Nanoclusters
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10.1021/acs.jpca.4c00699 |
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Fabrication and photo/electrochemical properties of cobalt-manganese binary metal sulfides deposited on titania nanotubes: Efficient and stable photoelectrodes for photo-assisted charging supercapacitors
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10.1016/j.est.2023.109666 |
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Investigation of the effect of polarization between a solvated biomolecule and solvent on the biomolecule ionization energy using the SAC-CI method in the ONIOM scheme: Ascorbic acid in water
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10.1016/j.jphotochem.2023.115153 |
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Ionization of ascorbic acid in the presence of the first coordination shell of water: The effects of the conformational change, hydrogen bonding, and electrostatic interaction on the ionization energy
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10.1016/j.molliq.2023.123341 |
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The adsorption of sulfur mustard chemical warfare agent on the Ga12N12 and Ga12O12 nanocages A systematic DFT study
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Theoretical study of the electronic structure of the complexes of gold, silver, and copper mono- and bimetallic nanoclusters decorated on graphitic carbon nitride (g-C3N4): DFT and TD-DFT studies of photocatalytic activity
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Preparation of photo-rechargeable asymmetric supercapacitors using S,W-codoped titania: Experimental and theoretical insights
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10.1016/j.jallcom.2023.170722 |
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A curcumin-nicotinoyl derivative and its transition metal complexes: synthesis, characterization, and in silico and in vitro biological behaviors
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10.1039/d3dt01351k |
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Preparation of Iron and Chromium Co-Doped TiO2 Nanotubes and Study of Their Photoelectrochemical Properties
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10.1007/s11664-023-10596-3 |
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Electrocatalytic and photocatalytic activity of a nickel (II) quinacridone complex
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10.1016/j.matchemphys.2023.127823 |
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Charge Transfer Surface-Enhanced Raman and Absorption Spectra of the Zwitterionic Form of Cysteine Adsorbed on M@Au12 (M = Au, Ag, Pt, and Pd) Nanoclusters
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A combined experimental and theoretical study of RuO<sub>2</sub>/TiO<sub>2</sub> heterostructures as a photoelectrocatalyst for hydrogen evolution
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10.1039/d2dt04123e |
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