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2901 The effect of water molecule configurations on the type of core ionized site: O1s core ionization of ascorbic acid in water Article
2902 Mechanistic insight into the catalytic activities of metallic sites on nitrogen-doped graphene quantum dots for CO2 hydrogenation Article
2903 A density functional theory study evaluating the cooperative and synergic effects between (RuO2)4 and (Fe2O3)2 clusters in mixed (RuO2)4-(Fe2O3)2 system on the dissociation of water Article
2904 Anionic and cationic doped TiO2 surfaces for phosgene oxime detection Article
2905 Comprehensive DFTB Parametrization and Its Utilization as a Preoptimizer for Investigating Au-Nanostructures + H2O Systems Article
2906 Corrosion inhibition of copper by oxalohydrazide and its methylated derivatives: A theoretical study Article
2907 Exhaustive DFTB Parametrization and Its Implementation for the Exploring of Ag Nanostructures H2O Complexes Article
2908 Enhanced hydrogen production from methanol steam reforming on a single-atom Pd-doped copper catalyst: a theoretical study Article
2909 Feasibility of qualitative identification of some metal elements in rice grains using laser desorption ionization-time of flight mass spectrometry Article
2910 A theoretical study on the corrosion inhibition of Cu surfaces using 4-amino-3-thioxo-6-methyl-1,2,4-triazine-5-one and its derivatives Article
2911 Photo-chargeable asymmetric supercapacitors based on FeVO4 dual-function photoelectrodes: A new energy harvesting and storage integrated device Article
2912 A comparative DFT evaluation of the photocatalytic activity and NLO properties of monolayer two-dimensional M3X4 (M = C, Si, Ge; X = N, P, As) quantum dots Article
2913 Photocatalytic oxidative desulfurization of a model fuel using S-doped TiO2/BiVO4 composites: A combination of experimental and theoretical study Article
2914 A density functional theory and experimental investigation of ammonia decomposition using mesoporous cobalt-based nanocatalysts for hydrogen production Article
2915 Energy decomposition of the ibuprofen-COX-2 interaction using MD and SAPT(DFT) methods Article
2916 Correlation between Thermodynamics and Collision Cross Sections in Ion-Modifier Clustering: Experimental and Theoretical Insights into Nitroaromatic Isomer Separation by Corona Discharge Drift Tube Ion Mobility Spectrometry Article
2917 Para methyl red dye complexation with the (100) and (111) TaON and (101) TiO2 monolayer nanosheets for dye-sensitized solar cell application: periodic and non-periodic DFT calculations Article
2918 Adsorption of the corrosion inhibitor benzotriazole on Cu(111), Zn(111), ZnCu(111) and Zn3Cu(111) nanosurfaces Article
2919 DFT Investigation of Na/Na+(Fe3O4)n and Na/Na+(Fe2O3)n Nanoclusters: Mechanistic Insights into Na Thermal Ionization Article
2920 Polypyridyl Ru(III), Rh(III), and Pd(II) complexes as electrocatalysts for acidic hydrogen evolution reaction Article