Exploring constrained quantum control landscapes.

The broad success of optimally controlling quantum systems with external fields has been attributed to the favorable topology of the underlying control landscape, where the landscape is the physical observable as a function of the controls. The control landscape can be shown to contain no suboptimal trapping extrema upon satisfaction of reasonable physical assumptions, but this topological analysis does not hold when significant constraints are placed on the control resources. This work employs simulations to explore the topology and features of the control landscape for pure-state population transfer with a constrained class of control fields.

NMR landscapes for chemical shift prediction.

The ability to reliably predict NMR chemical shifts plays an important role in elucidating the structure of organic molecules. Additionally, an intriguing question is how the multitude of variable factors (structural, electronic, and environmental) correlate with the actual electromagnetic shielding effect that determines the chemical shift value. This work presents NMRscape as a new tool for understanding these correlations by constructing the landscape that describes the relationship between the chemical shift value and the moieties bonded to a molecular scaffold.

Why is chemical synthesis and property optimization easier than expected?

Identifying optimal conditions for chemical and material synthesis as well as optimizing the properties of the products is often much easier than simple reasoning would predict. The potential search space is infinite in principle and enormous in practice, yet optimal molecules, materials, and synthesis conditions for many objectives can often be found by performing a reasonable number of distinct experiments. Considering the goal of chemical synthesis or property identification as optimal control problems provides insight into this good fortune.

Association analysis of CHMP1.5 genetic variation and bipolar disorder.

Objectives: The18p11.2 region surrounding the G-olf gene has been linked in several independent studies to bipolar disorder and schizophrenia, yet association studies between G-olf genetic variations and bipolar disorder have been negative. We hypothesized that the linkage in this region might be due to a gene in close physical proximity to G-olf, and we examined variations in the CHMP1.