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The regioselectivity in the gold-catalyzed cycloisomerization of alcohols: a full DFT study on carbene versus non-carbene mechanisms
Single-atom catalysts (SACs) for CO <sub>2</sub> to CO conversion using Cu, Ni, and Co on graphene flakes support; a DFT study
A DFT screening of CH4 detection by (8,0) single-walled carbon nanotubes decorated with small tin oxide clusters
Kinetic and thermophysical properties of Ni47Mn40Sn13 alloy: Insights from experiment and ab initio study
Comprehensive Computational Investigation of the Porphyrin-Based COF as a Nanocarrier for Delivering Anti-Cancer Drugs: A Combined MD Simulation and DFT Calculation
Comprehensive Computational Investigation of the Porphyrin-Based COF as a Nanocarrier for Delivering Anti-Cancer Drugs: A Combined MD Simulation and DFT Calculation
A mechanistic study of the electrochemical reaction between nitrostyrene and benzaldehyde: DFT calculations on all possible routes and intermediates
Effects of different washing and precipitating solutions on sugar content, cytotoxicity, chemical structure and prebiotic potential of pistachio hull polysaccharide
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
Comparison of the calculated frost event return period based on copula models under climate change: a case study of Chadegan region in Isfahan province- Iran
Comparison of the calculated frost event return period based on copula models under climate change: a case study of Chadegan region in Isfahan province- Iran
Comparison of the calculated frost event return period based on copula models under climate change: a case study of Chadegan region in Isfahan province- Iran
A risk-averse approach for distribution locational marginal price calculation in electrical distribution networks
The adsorption of sulfur mustard chemical warfare agent on the Ga12N12 and Ga12O12 nanocages A systematic DFT study
Scattered Field Calculation From Microstrip Arrays Using the Combination of Discrete Bodies of Revolution and Domain Decomposition Methods