C&EN

Modulation of Hydrogen Evolution Reaction Performance of MXenes by Doped Transition Metals: Comprehensive Exploration of High-Throughput Computing and Machine Learning

School of Mechanical Engineering, Shaanxi University of Technology, Hanzhong, Shaanxi 723001, China Shaanxi Key Laboratory of Industrial Automation, Shaanxi University of Technology, Hanzhong, Shaanxi ...
freightwaves.com

Supply chain issues are coming for your beer – WTT newsletter

Dry van spot market remains in a slump since May, with a significant spread between spot and contract rates; diesel fuel prices are showing a recent decline, but remain considerably higher than last ...
manilatimes

Justifying a vaccine as ‘pwede na ‘yan’

IT is undeniable that science has ways of vetting vaccines. Using this lens, the Philippine Food and Drug Administration (FDA) has approved for emergency use the Chinese-made vaccine CoronaVac ...
C&EN

Activating Catalytic Inert Basal Plane of Molybdenum Disulfide to Optimize Hydrogen Evolution Activity via Defect Doping and Strain Engineering

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Europe PMC

Structural and relative energy assessments of DFT functionals and the MP2 method to describe the gas phase methylation of nitronates: [R(1)R(2)CNO2](-) + CH3I.

The performances of 26 combinations of density-functional theory (DFT) functionals or second-order Møller-Plesset (MP2) methods and basis sets were evaluated for the calculation of the activation ...
Europe PMC

The effect of HNS on the reinforcement of TNT crystal: a molecular simulation study.

The effect of crystal modifier 2,2',4,4',6,6'-hexanitrostillbene(HNS) on the reinforcement of crystalline 1,3,5-trinitrotoluene (TNT) was investigated by molecular simulation. The intermolecular ...