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Sodium Triflate Water-in-Salt Electrolytes in Advanced Battery Applications: A First-Principles-Based Molecular Dynamics Study
Molecular dynamics study of an electro-kinetic fluid transport in a charged nanochannel based on the role of the stern layer
Effects of structural properties of the Stern layer on the electrophoretic migration of a highly charged spherical macroion
The surface charge density effect on the electro-osmotic flow in a nanochannel: a molecular dynamics study
Water liquid-vapor interface subjected to various electric fields: A molecular dynamics study
Investigation of structural properties of electrosmotic flow in a nanochannel by molecular dynamics simulation
DFT Study of the Possible Mechanisms for Synthesizing α-Cyanophosphonates from β-Nitrostyrenes
Density functional theory study of nickel and copper single-atom catalysts on graphitic carbon nitride for benzene to phenol oxidation
Alumina-supported cobalt, nickel, and copper single-atom catalysts for CO to CO2 conversion; A comparative DFT study
Alumina-supported cobalt, nickel, and copper single-atom catalysts for CO to CO2 conversion; A comparative DFT study
Density functional theory study of nickel and copper single-atom catalysts on graphitic carbon nitride for benzene to phenol oxidation
DFT Study of the Possible Mechanisms for Synthesizing α-Cyanophosphonates from β-Nitrostyrenes
The regioselectivity in the gold-catalyzed cycloisomerization of alcohols: a full DFT study on carbene versus non-carbene mechanisms
Theoretical study of the efficiencies of graphyne supported Mo single-atom catalyst (SAC) and Mo-Ni dual-atom catalyst (DAC) on hydrogen evolution reaction
Single-atom catalysts (SACs) for CO <sub>2</sub> to CO conversion using Cu, Ni, and Co on graphene flakes support; a DFT study