Mark Rudolph

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Methodology to calculate electronic chiroptical properties from time-dependent density functional theory (TDDFT) is outlined. Applications of TDDFT to computations of electronic circular dichroism, optical rotation, and optical rotatory dispersion are reviewed. Emphasis is put on publications from 2005 to 2010, but much of the older literature is also cited(More)
OBJECTIVES To assess the relationship between socioeconomic status (SES) and late stage breast cancer using the cluster detection software SaTScan and U.S. census-derived area-based socioeconomic measures. MATERIALS AND METHODS Florida's 18,683 women diagnosed with late stage breast cancer (regional or distant stage) between 1998 and 2002 as identified by(More)
Hetero- and homochiral diastereomeric bis(metallahelicene)s have been synthesized. They possess a rare Pt(III)-Pt(III) scaffold bridged by benzoato ligands. It is shown that heterochiral (P,M)-bis(Pt(III)-[6]helicene) can isomerize into the homochiral (P,P)- and (M,M)-bis(Pt(III)-[6]helicene). A theoretical study shows a unique σ-π conjugation between the(More)
The idea of gaze-interactive movies is illustrated by a simple example movie that unfolds nondeterministically via an analysis of the interest of the viewer measured by the interpreted input from an eye tracker. We demonstrate how the amount of relative attention paid to key subjects of narrative importance may guide the outcome of a narrative branching. An(More)
It can be computationally expensive to compute smooth, well resolved, optical rotation (OR) dispersion (ORD) curves from first principles theory. Instead of computing the OR at a large number of frequency points, similar results can be obtained by combined use of a computed circular dichroism (CD) spectrum along with a few OR calculations by using(More)
A number of density functionals, including 'pure' (nonhybrid) functionals, global hybrids, and range-separated hybrids, were used to calculate the electronic circular dichroism (CD) spectra of 10 tris-bidentate transition metal complexes. The results are compared to one another and to experimental CD spectra, in an effort to illustrate the shortcomings of(More)
vidual samples as high as 10,000 ppm. "It's so sporadic that one property can show screaming high levels, and right next door, it's really clean," says DPHE's Mark Rudolph. Because they expected the arsenic and cadmium would behave similarly and decrease with distance, Folkes' group started investigating other possible sources, including airborne emissions(More)
Acetylacetonato-platina[6]- and -platina[7]helicenes have been prepared from 2-pyridyl-substituted benzophenanthrene ligands by following a two-step cycloplatination reaction. The photophysical properties (UV-visible absorption and emission behavior) and chiroptical properties (circular dichroism and molar rotation) of the resolved enantiomers have been(More)