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Ish: Corrosion inhibition assessment of the Curcumis melon extract on low-carbon steel in 0.5 M H2SO4 using potentiodynamic polarization, electrochemical impedance spectroscopy, scanning electron microscope, DFT and MD simulation studies
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
Chengteh Lee, Weitao Yang, Robert G. Parr
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Karen Schuchardt, Brett Didier, Todd Elsethagen +5
Maqola200716 iqtibosABISurface interaction and inhibition mechanism prediction of Aciclovir molecule on Fe (110) using computational model based on DFT, RDF and MD simulation
Valentine Chikaodili Anadebe, F. E. Abeng, Abhinay Thakur +4
MaqolaMetal-Organic Frameworks: Synthesis and ApplicationsComputational and Theoretical Chemistry202413 iqtibosABIQuantum Chemistry for Solvated Molecules on Graphical Processing Units Using Polarizable Continuum Models
Fang Liu, Nathan Luehr, Heather J. Kulik +1
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Johannes Kästner, Joanne M. Carr, Thomas W. Keal +3
Maqola20097 iqtibosABICorrosion Inhibitors: Natural and Synthetic Organic Inhibitors
Ahmed A. Al‐Amiery, Wan Nor Roslam Wan Isahak, Waleed Khalid Al‐Azzawi
MaqolaOchiq kirish20236 iqtibosABIGenerating Efficient Quantum Chemistry Codes for Novel Architectures
A.V. Titov, Ivan S. Ufimtsev, Nathan Luehr +1
Maqola20126 iqtibosABI