Peter Reinholdt

Perturbatively Corrected Linear Response Selected Configuration Interaction

Abstract Selected configuration interaction (SCI) methods have emerged as powerful, lower-cost alternatives to full configuration interaction (FCI) for ground- and excited-state energies. Still, calculating molecular response properties with the SCI remains a significant challeng...

The orientation of cholesterol’s hydroxy group affects its membrane dynamics and intracellular transport

The brain, though less than 10% of body mass, contains about 25% of total cholesterol (CHL), emphasizing CHL's key role in neuronal function. Many actions of CHL are stereospecific, as shown by differences from its 3 α -hydroxy epimer, epicholesterol (epiCHL). How this minor stru...