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Natural bond orbital analysis of molecular interactions: Theoretical studies of binary complexes of HF, H2O, NH3, N2, O2, F2, CO, and CO2 with HF, H2O, and NH3
Shannon and Rényi Entropies of Molecular Densities Under Atomic Partitioning: Insights Into Extensity and an Incomplete Description of Electron Correlation
Selective Recovery of Palladium From Spent Automotive Exhaust Catalysts Using Amidoxime‐Functionalized Calix[4]arene and Subsequent Reduction to Palladium Nanoparticles
Research on reaction mechanisms on chemical looping gasification of naphthalene over NiFe2O4 for syngas production: An experimental and theoretical study
Innovative strategy of turning waste into treasure: High-efficiency adsorption of heavy metals pollutants by modified amorphous calcium phosphate prepared with phosphogypsum waste
The rapid and sensitive detection of trace copper ions by L-cysteine capped ZnS nanoparticle fluorescent probe and the insight into micro-mechanism: Experiments and DFT study
CH4 Carbonylation to Acetic Acid Using H2O as an Oxidant on a Rh-Functionalized UiO-67 Combined with Oriented External Electric Fields: Selectivity and Mechanistic Insights from DFT Calculations
Ligand-Induced Intramolecular Cuprophilic and Argentophilic Interactions in Bimetallic Cu(I) and Ag(I) Phosphine Complexes and the Assessment of Their Antityrosinase and Antibacterial Effects
Hydroboration Reduction of CO 2 Catalyzed by a Doubly Reduced Arylborane: DFT Insight into Double Active-Site and CO 2 Self-Promoting Single Active-Site Mechanisms and Counterion Effects
The Crucial Role of Lewis Basicity of N-Heterocyclic Carbenes in the CO2 Hydroboration Reduction: Comprehensive Insights from Density Functional Theory Calculations and Microkinetic Simulations
Theoretical insights into double-headed superalkalide ion pairs, K δ − [AE + @HMHC]K δ − (AE = Ca and Sr), as stable and high-performance single-pole double-throw mid-far-infrared NLO molecular switches
Efficient Removal of Co2+, Pb2+, and Tetracycline from Pamidronate Nano-Functionalized Hydroxyapatite: Experimental Design and Adsorption Mechanism Study
Unveiling the Unusual Mn(CO)3 Migration in a Manganese Cyclohexenyl Complex by DFT Computations
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