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Mulliken population analysis
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Mulliken population analysis
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(Research Intensity Score)
Papers
72
Top papers
Design Insights into La 2 NiMnO 6 -Based Perovskite Solar Cells Employing Different Charge Transport Layers: DFT and SCAPS-1D Frameworks
2023 · 121 citations
Population analysis and the effects of Gaussian basis set quality and quantum mechanical approach: main group through heavy element species
2023 · 73 citations
SCAPS simulation and DFT study of lead-free perovskite solar cells based on CsGeI3
2023 · 53 citations
Molecular adsorption studies of dimethylamine and trimethylamine on beta antimonide phosphorus nanotube—a first-principles perspective
2025 · 17 citations
Flotation behavior of oleate and dodecylamine as mixed collector for recovery of lithium and rubidium from low-grade spodumene tailings: Experiment, characterization and DFT calculation
2023 · 37 citations
DFT Investigation of Tetragonal Boron Nitride Nanoflakes for CO, NO, HCN, BrCl, F 2 , Br 2 , and Cl 2 Hazardous Gas Sensing
2025 · 7 citations
Understanding delivery and adsorption of Flutamide drug with ZnONS based on: Dispersion-corrected DFT calculations and MD simulations
2021 · 64 citations
Dimethyl sulfide and trimethylamine adsorption studies on helical β-antimony nitride — a DFT investigation
2025 · 4 citations
Single-atom transition metal–doped silicon-based nanotubes as efficient electrocatalysts for hydrogen evolution reaction
2026 · 2 citations
Newest papers
Single-atom transition metal–doped silicon-based nanotubes as efficient electrocatalysts for hydrogen evolution reaction
2026 · 2 citations
Ab-initio study of Al-doping on electron density and charge distribution in boron carbide clusters
2026 · 1 citations
DFT, WAVEFUNCTION ANALYSES OF PROTOCATECHUALDEHYDE, A NATURAL PRODUCT
2026
Magic Cluster Anion LaCu 12 – : From SuperatomicElectronic Structure to Spherical Aromaticity
2026
First-principles study of Al substitution at Ga(II)-site in β-Ga2O3: Enhanced mechanical strength and phonon-related thermal indicators for power electronics
2026 · 1 citations
Repurposing expired antibiotic gatifloxacin for mild steel protection in sulfuric acid: electrochemical, surface, and quantum chemical studies
2026 · 1 citations
Unraveling the role of a novel XG-SS combined depressant in the flotation separation of barite from specularite and quartz: Insights from experiments and DFT calculations
2026 · 1 citations
Molecular adsorption studies of dimethylamine and trimethylamine on beta antimonide phosphorus nanotube—a first-principles perspective
2025 · 17 citations
DFT Investigation of Tetragonal Boron Nitride Nanoflakes for CO, NO, HCN, BrCl, F 2 , Br 2 , and Cl 2 Hazardous Gas Sensing
2025 · 7 citations
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