UNT Research, Volume 16, 2006 Page: 25
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RESEARCHERS REACH THE
Explorers have gone the world round seeking the Holy Grail, but two University of
North Texas professors have found their version in a computer laboratory.
Angela Wilson and Tom Cundari reached what they call computational chemistry's
Holy Grail last Christmas, after several months of preparation but only five days of
Through math and computer modeling, the professors merged aspects of several
existing quantum mechanics theories into a single hypothesis. They then found more
efficient ways to understand the thermodynamic properties of molecules, which is vital
in designing new materials such as drugs.
"We combined some of the ideas others have used with a very good way of
obtaining accurate energies," explains Wilson, an associate chemistry professor whose
contributions were in theory and method development. "Others had not combined
those two thought patterns. We decided to, and it worked."
The Center for Advanced Scientific
Computing and Modeling, under the
direction of Angela Wilson and Thomas
Cundari, was established at UNT last
year with a grant from the U.S. Depart-
ment of Education. The center provides
students, teachers and scientists with
hands-on training in scientific research
computing and addresses research
issues of national interest in areas
such as transportation, medicine, the
environment and national security.
Through the center, UNT researchers
from multiple disciplines work on projects
that include the production and metab-
olism of natural human antioxidants; the
reduction of toxic chemical emissions in
the atmosphere and development of
ozone-friendly fire retardants; the devel-
opment of more efficient combustion
methods; the modeling of catalysts for
production of higher-value natural gas
and petroleum products; and the catalytic
detection and destruction of pollutants
and toxins, including chemical warfare
Their achievement appeared in the March issue of the Journal of Chemical Physics, and it's attracting
attention to UNT as a national center of excellence in the emerging field of computational chemistry.
In computational chemistry, the results of theoretical chemistry are translated into computer programs
to calculate the structures and properties of molecules and solids, and the programs are then applied to real
The accomplishment of Wilson and Cundari, attained under the auspices of UNT's year-old Center
for Advanced Scientific Computing and Modeling that they co-direct, enabled them to use quantum
mechanics to predict energies to within one kilocalorie per mole with less effort than previous techniques.
(A mole is an amount of a chemical substance.) The intent is to learn how much energy is associated with
the arrangement of the atoms within a molecule and how much it takes to make a chemical reaction happen,
or to make a molecule form or break apart.
Through math and computer mode
Angela Wilson and their
research groups have found more effcie(i v ways to understand Lie theiiiiodynamic
properties of molecules, which is vital in designing new materials such as drugs.
UNT RESEARCH 200oo6 25
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University of North Texas. UNT Research, Volume 16, 2006, periodical, 2006; Denton, Texas. (digital.library.unt.edu/ark:/67531/metadc29777/m1/25/: accessed February 25, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting University Relations, Communications & Marketing department for UNT.