John D. Goddard
B.Sc.,
Professor of Chemistry
Department of Chemistry and Biochemistry
University of
Guelph
Guelph ,
ON
Canada
N1G 2W1
Voice
(519) 824-4120 Ext. 53102
FAX (519) 766-1499
Email address:
jgoddard@uoguelph.ca
Computational Quantum Chemistry Research Group
The computationally efficient inclusion of electron correlation is a major part of quantum chemistry. On moving away from equilibrium geometries, a single configuration based molecular orbital method becomes less adequate necessitating the inclusion of electron correlation. Aspects of spin polarized density functional theory (DFT) are under investigation. Symmetry breaking problems in density functional theory and the description of singlet biradicals are of particular interest.
Predictions of structure, spectra, and reaction
mechanisms
A major goal of our research is the accurate prediction of the geometries, reactivities, and spectra of molecules, radicals and ions in both ground and excited states. Many of the molecular species and reaction mechanisms which we study by high level theoretical calculations are under concurrent investigation by experimentalists. Sulfur, selenium, and tellurium containing reactive intermediates have been recent targets of our research efforts.
Molecular modeling
The application of all levels of quantum chemical techniques in combination with computer graphics defines the field of molecular modeling. We are developing accurate schemes for describing the structure and electronic spectra of large biological molecules such as oxyluciferin and modeling its interactions with solvent and with the luciferase enzyme active site.
Selected Recent Publications
G. Orlova, J. D. Goddard, and L. Yu. Brovko, 2003, "A Theoretical Study of the Amazing Firefly Bioluminescence: The Fromation and Structures of the Light Emitters." J. Am. Chem. Soc., 125, 6962.
G. Orlova, J.D. Goddard, 2001, "Competition between Diradical Stepwise and Concerted Mechanisms in Chalcogeno-Diels-Alder Reactions: A Density Functional Study" J. Org. Chem., 66, 4026.
G. Orlova, J. D. Goddard, 2000, "Singularities in the Behavior of Density Functionals in Predictions of Singlet Biradicals: The 1,2-Dichalcogenins", J. Chem. Phys., 112, 10085.
J. D. Goddard, X. Chen, and G. Orlova. 1999. "Density Functional Study of System with Nondynamical Electron Correlation: the S3, Se3, and Te3 Potential Energy Surfaces." J. Phys. Chem. A, 103, 4078.
RESEARCH GROUP MEMBERS
Current Group Members
Change Weng is an M.Sc.
student studying broken symmetry unrestricted density functional theory and its
application to the description of singlet biradicals.
Wai-To Chan is a
postdoctoral fellow setting up quantum chemistry codes such as QChem, GAMESS,
and TURBOMOLE on various computers and applying the programs to problems in
organic spectroscopy and reacitivity.
Aimin Ren is a SHARCNET
postdoctoral fellow studying the effects of solvent and of the luciferase active
site on the electronic absorption and emission spectra of oxyluciferin as
predicted by time dependent density funcitonal theory.
Former
Group Members - Where Are They Now?
Rob Froese was a M.Sc.
and Ph.D. student here. He defended his doctoral thesis in December 1995. Rob is
now working as a Research Scientist at the Union Carbide/Dow Catalysis Research
Center in
Bill Davis was a M.Sc. and Ph.D. student. He
defended his Ph.D. thesis in August 1996. Bill is now an Associate Professor at
the
Rogerio Custodio was a
Postdoctoral Fellow from 1991-1993. He is currently an Associate Professor at
The Universidade Estadual de
Campinas,
Jaime Martell was a postdoc from 1995-1997. He is now an Assistant Professor at Acadia University.
Vladimir Pitchko was a Postdoctoral Associate here in 1997. He became an Assistant Professor at the Concordia University College of Alberta .
Xiao Qing Chen completed her M.Sc. in October 1999 and is now working as a computer
software developer in
Rob Mawhinney completed his Ph.D. in April 2002 and
is now a Postdoctoral Fellow at
Wei–Quan Tian finished his Ph.D. in March 2001 and is now a
Postdoctoral Fellow with Prof. Alex Wang at the
Galina Orlova was a
Visiting Research Professor here from 1998 to 2002 and is now a Senior Research
Associate in the Centre for Research in Mass Spectrometry at
Peter Khoury completed his M.Sc. in April 2003 and now is working in Toronto.