In our cases, all these theoretical values for the IR absorption bands, namely position as well as intensity, have been obtained using geometry optimizations based on an ab initio plane-wave pseudopotential app
Over the past few years, using DFT-based molecular dynamics (MD) simulations, we studied the mechanisms leading to the formation and dissociation of carbamates in aqueous MEA [23,24] and 2-amine-2-methyl-1,3-propanediol (AMPD) [25], which is a partially sterically hindered amine. Our cal...
Critical structures are fully optimized using basis sets: 6-31G(d) for H, C, O, B, Br, and P, as well as LANL2DZ with one f function for Pd and without pseudopotential. A Quantum-Chemical DFT Approach to Elucidation of the Chirality Transfer Mechanism of the Enantioselective Suzuki-Miya...