Schlegel Research GroupDepartment
of Chemistry, Wayne
State University


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Schlegel Group Research OverviewWith theoretical calculations it
is possible
to investigate details of chemical reactions and molecular properties
that are
often difficult to study experimentally. Molecular orbital computations
can be
used to explore potential energy surfaces for reactions, determine
equilibrium
geometries, locate transition states, follow reaction paths and choose
between
different proposed reaction mechanisms. Heats of formation, NMR
spectra,
vibrational spectra and a variety of molecular properties can also be
calculated
reliably by ab initio molecular orbital methods. These calculations are
particularly useful for highly reactive molecules and unstable
intermediates
that are problematic to observe experimentally. Our lab is involved in both the
development
and the application of new methods in ab initio molecular orbital (MO)
methods.
The development efforts are centered around analytical energy
derivatives and
the use of these derivatives to explore potential energy surfaces. Over
the
past 30 years, our group and others have developed efficient computer
programs
to calculate energy derivatives for a variety of levels of ab initio MO
theory.
Our current efforts include the development of new algorithms using
derivatives
for geometry optimization, searching for transition states, and
following
reaction paths. We have also developed efficient code to compute
classical
trajectories for molecular dynamics directly from the MO calculations.
To aid
in the study of radicals, we have formulated spin projection methods to
obtain
more accurate energetics for open shell systems. The remarkable advances in quantum chemical software and the rapid increase in the speed of computers have opened new realms of chemistry for investigation by ab initio molecular orbital methods. Many of our applications of quantum chemical calculations are in direct collaboration with experimental groups in order to maximize the benefits of our studies. In the area of bioorganic chemistry, we have been looking at oxidative damage to DNA with Cynthia Borrows (U. of Utah), specifically processes involving guanine oxidation. In the area of materials and inorganic chemistry, we have a long standing association with the Winter group investigating precursors for chemical vapor deposition (CVD) and atomic layer deposition (ALD). We are working closely with the Verani and Endicott groups on solar energy conversion and water splitting catalysts. Within physical chemistry, we are studying reaction path branching by ab initio molecular dynamics (AIMD) methods. In collaboration with Wen Li, we are using AIMD to investigate the behavior of molecules in intense laser fields. Research TopicsExploring potential energy surfaces Solar fuels and water oxidation catalysis 
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