Towards an Improved Method for the Prediction of Linear Response Properties of Small Organic Molecules
Quantum chemical methods to predict experimental chiroptical properties by solving the time-dependent Schrödinger equation are useful in the assignment of absolute configurations. Chiroptical properties, being very sensitive to the electronic structure of the system, require highly-accurate methods...
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Virginia Tech
2021
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| Online Access: | http://hdl.handle.net/10919/104677 |