Articles

type: Journal
Title DOI Date Conference / journal
Optoelectronic and Photovoltaic Insights into C2N/Dye Interfaces for Efficient Solar Energy Conversion: A Theoretical Study 10.1021/acs.jpcc.5c08761 Journal of Physical Chemistry C
Investigation of the substitution impacts on 2-mercaptobenzothiazole (2-MBT) derivatives as volatile corrosion inhibitor: A DFT study Materials Today Communications
Gas-Phase Dipeptide Fragmentation Catalyzed by Alkali Metal Ions (Li+ and Na+): Revealing an Alternative Pathway for Gas-Phase Peptide Formation ACS Earth and Space Chemistry
Enhancing carminic acid anticancer potential: transforming a conventional nanocarrier to a multifunctional therapeutic nanoplatform for photodynamic ROS generation and FRET-based tracking NEW JOURNAL OF CHEMISTRY
DFT Investigation of Na/Na+(Fe3O4)n and Na/Na+(Fe2O3)n Nanoclusters: Mechanistic Insights into Na Thermal Ionization JOURNAL OF CLUSTER SCIENCE
Impact of tautomerism on copper corrosion inhibition by 3-amino-1,2,4-triazole-5-thiol: A DFT and Monte Carlo study 10.1016/j.rsurfi.2026.100722 Results in Surfaces and Interfaces
Adsorption of the corrosion inhibitor benzotriazole on Cu(111), Zn(111), ZnCu(111) and Zn3Cu(111) nanosurfaces 10.1016/j.rineng.2026.109828 Results in Engineering
Polypyridyl Ru(III), Rh(III), and Pd(II) complexes as electrocatalysts for acidic hydrogen evolution reaction 10.1016/j.matchemphys.2026.132206 MATERIALS CHEMISTRY AND PHYSICS
Energy decomposition of the ibuprofen-COX-2 interaction using MD and SAPT(DFT) methods 10.1080/00268976.2026.2623984 MOLECULAR PHYSICS
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 Journal of the Iranian Chemical Society JICS
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 ANALYTICAL CHEMISTRY
A density functional theory and experimental investigation of ammonia decomposition using mesoporous cobalt-based nanocatalysts for hydrogen production 10.1016/j.ijhydene.2025.152471 INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
Photocatalytic oxidative desulfurization of a model fuel using S-doped TiO2/BiVO4 composites: A combination of experimental and theoretical study 10.1016/j.jallcom.2024.175478 JOURNAL OF ALLOYS AND COMPOUNDS
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 10.1038/s41598-025-21527-z Scientific Reports
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 NEW JOURNAL OF CHEMISTRY
Photo-chargeable asymmetric supercapacitors based on FeVO4 dual-function photoelectrodes: A new energy harvesting and storage integrated device 10.1016/j.cej.2025.169615 CHEMICAL ENGINEERING JOURNAL
Enhanced hydrogen production from methanol steam reforming on a single-atom Pd-doped copper catalyst: a theoretical study 10.1007/s11164-025-05696-0 RESEARCH ON CHEMICAL INTERMEDIATES
Feasibility of qualitative identification of some metal elements in rice grains using laser desorption ionization-time of flight mass spectrometry FOOD CHEMISTRY
Exhaustive DFTB Parametrization and Its Implementation for the Exploring of Ag Nanostructures H2O Complexes Journal of Chemical Information and Modeling
Corrosion inhibition of copper by oxalohydrazide and its methylated derivatives: A theoretical study 10.1016/j.jmgm.2025.109038 JOURNAL OF MOLECULAR GRAPHICS and MODELLING