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Showing 1 to 2 of 2 for “"WB97XD"”.
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Probing the Hydrogen Bonding Interaction at the Gas-Surface Interface using Dispersion Corrected Density Functional Theory
… theory and fully ab initio calculations. The wB97XD and B97D functionals, which include functions to account for long-range dispersion interactions, were compared to experimental trends. The hydroxylated amorphous silica surface was approximated using a gas-phase silanol molecule and clusters …
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An Investigation into the Use of Density Functional Theory (DFT) Calculations for Predicting Vibrational Transitions for Perfluroinated Sulfonic Acid (PFSA) Ionomer Membranes
Perfluorinated sulfonic acid (PFSA) ionomer membranes demonstrate great potential for use in proton exchange membrane fuel cells (PEMFCs) due to their favorable electronic properties and excellent efficiency. However, the assignment of key vibrational transitions such as the symmetric sulfonate and …