Distinguished Professor of Physical Chemistry (Quantum), Wayne State University (Detroit, Michigan)
Member of the International Academy of Quantum Molecular Science
Fellow of the American Chemical Society
Fellow of the Royal Society of Chemistry
Ph.D., Theoretical Chemistry, Queen’s University, Canada
Post-Doctoral Fellowships at Princeton University and Carnegie-Mellon University
Contributions to Gaussian:
Optimization methods for both minima and transition states; redundant internal coordinates; trajectory calculations; IRC reaction path following; spin projection; general program development.
- Development and the application of new methods in ab initio molecular orbital (MO) methods, centered around analytical energy derivatives and the use of these derivatives to explore potential energy surfaces
- Applications in a variety of areas including:
- Organic chemistry: reactions involving peroxides, peroxy acids and dioxiranes, reactivity and rearrangements of organic radicals, and the behavior of nitric oxide releasing agents
- Physical chemistry: reactions using embedded cluster methods and studying reaction path branching by ab initio trajectory methods
- Biochemistry: examining the modulation of chemical reactivity by interactions in the active sites of enzymes, for example carboxypeptidase inhibitors and phosphate transferases
- Materials science: Thermochemistry and reactivity of a variety of systems pertaining to silicon CVD (chemical vapor deposition), silane oxidation, Si-H-P, B-H-Cl and titanium-nitride CVD
- Allard, M. M.; Sonk, J. A.; Heeg, M. J.; McGarvey, B. R.; Schlegel, H. B.; Verani, C. N. “Bioinspired Five-Coordinate Iron(III) Complexes for Stabilization of Phenoxyl Radicals”, Angew. Chem., Int. Ed. 51 (2012) 3178.
- Lesh, F. D.; Lord, R. L.; Heeg, M. J.; Schlegel, H. B.; Verani, C. N.; “Unexpected Formation of a Cobalt(III) Phenoxazinylate Electron Reservoir”, Eur. J. Inorg. Chem. (2012) 463.
- Zhou, J.; Schlegel, H. B.; “Ab Initio Classical Trajectory Calculations of 1,3-cyclobutanedione Radical Cation Dissociation”, Theor. Chem. Acc. 131 (2012) 1126.
- Birkholz, A. B.; Schlegel, H. B.; “Coordinate Reduction for Exploring Chemical Reaction Paths”, Theor. Chem. Acc. 131 (2012) 1170.
- Lee, S. K.; Li, W.; Schlegel, H. B.; “HCO+ dissociation in a strong laser field: An ab initio classical trajectory study”, Chem. Phys. Lett. 536 (2012) 14.
- Sonk, J. A.; Caricato, M.; Schlegel, H. B.; “TD-CI Simulation of the Electronic Optical Response of Molecules in Intense Fields: Comparison of DFT Functionals and EOM-CCSD”, J. Phys. Chem. A 115 (2011)
- Sonk, J. A.; Caricato, M.; Schlegel, H. B.; TD-CI “Simulation of the Electronic Optical Response of Molecules in Intense Fields: Comparison of RPA, CIS, CIS(D) and EOM-CCSD”, J. Phys. Chem. A 115 (2011) 4678.
- Tao, P.; Fisher, J. F.; Shi, Q.; Vreven, T.; Mobashery, S.; Schlegel, H. B.; “Matrix Metalloproteinases 2 (MMP2) Inhibition: QM/MM Studies of the Inhibition Mechanism of SB-3CT and its Analog”, Biochem. 48 (2009) 9839.
- Verdolino, V.; Cammi, R.; Munk, B. H.; Schlegel, H. B.; “Calculation of pKa Values of Nucleobases and the Guanine Oxidation Products Guanidinohydantoin and Spiroiminodihydantoin using Density Functional Theory and a Polarizable Continuum Model”, J. Phys. Chem. B 112 (2008) 16860.
- Schlegel, H. B.; “Geometry Optimization”, WIREs Comput. Mol. Sci. 1 (2011) 790.
- Zhou, J.; Tao, P.; Fisher, J. F.; Shi, Q.; Mobashery, S.; Schlegel, H. B.; “QM/MM Studies of the Matrix Metalloproteinase 2 (MMP2) Inhibition Mechanism of(S)