Browsing Library by Subject "Computational chemistry"
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Controlled Hydrosilylations of Carbonyl Compounds and Computational Investigations of a Hydride Shuttle Mechanism for Alkene Hydrosilylation
(2015-11-30)Chapter 1 describes tandem dual hydrosilylations of α,β-unsaturated enals. Hydrosilylations of both carbonyl compounds and alkenes have been utilized to create chiral alcohols. Tandem dual hydrosilylations (TDH) of ... -
Investigation of Computational Determination of Elastic Properties for Silicon Nitride and Silicon Carbonitride Materials
(2020-08-10)Silicon nitride and silicon carbonitride materials are versatile materials exhibiting useful properties at high temperatures and pressures. This study investigates the use of molecular dynamics simulations to determine ... -
Nitroalkane Oxidase Inspired NO-Transfer Agents, NO Sensors, and the Computational Design of Fluorescent Sensors
(2023-03-13)**Please note that the full text is embargoed until 2/25/2025** ABSTRACT: Flavin adenine dinucleotide and flavin mononucleotide are co-enzymes with biologically relevant redox potentials. They are involved in many chemical ...