- About
- Selected Publications
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.
Research Interests
- 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)SB-3CT and its Oxirane Analogue”, J. Chem. Theory Comput. 6 (2010) 3580.
- Rega, N.; Iyengar, S. S.; Voth, G. A.; Schlegel, H. B.; Vreven, T.; Frisch, M. J.; “Hybrid Ab Initio / Empirical Molecular Dynamics: Combining the ONIOM Scheme with the Atom-Centered Density Matrix Propagation (ADMP) Approach”, J. Phys. Chem. B 108 (2004) 4210.
- Anand, S.; Zamari, M. M.; Menkir, G.; Levis, R. J.;Schlegel, H. B.; “Fragmentation pathways in a series of CH3COX molecules in the strong field regime”, J. Phys. Chem. A 108 (2004) 3162.
- Knox,J. E.; Hratchian, H. P.; Trease, N.; Struble, J.; Schlegel, H. B.; Holmes, H.; “Using Stationary Points on Potential Energy Surfaces to Model Intermolecular Interactions and Retention in GC”, Chromatographia 59 (2004) 329.
- Xia, A.; Knox, J. E.; Heeg, M. J.; Schlegel, H. B.; Winter, C. H.; “Synthesis, Structure and Properties of Magnesocene Amine Adducts. Structural Distortions Arising from N-H···C 5 H 5 – Hydrogen Bonding and Molecular Orbital Calculations Thereof”, Organometallics 22 (2003) 4060.
- Schlegel, H. B.; “Ab Initio Molecular Dynamics with Born-Oppenheimer and Extended Lagrangian Methods Using Atom Centered basis Functions”, Bul. Kor. Chem. Soc. 24 (2003) 837.
- Markevitch, A. N; Smith, S. M.; Romanov, D. A.; Schlegel, H. B.; Ivanov, M. Y.; Levis, R. J.; “Nonadiabatic Dynamics of Polyatomic Molecules and Ions in Strong Laser Fields”, Phys. Rev. A. 68 (2003) 011402(R).
- Iyengar, S. S.; Schlegel, H. B.; Voth, G. A.; “Atom-centered Density Matrix Propagation (ADMP). Generalizations using Bohmian Mechanics”, J. Phys. Chem A 107 (2003) 7269.
- Iyengar, S. S.; Schlegel, H. B.; Voth, G. A.; Millam, J. M.; Scuseria, G. E.; Frisch, M. J.; “Ab Initio Molecular Dynamics: Propagating the Density Matrix with Gaussian Orbitals. IV. Formal Analysis of the Deviations from Born-Oppenheimer Dynamics”, Israeli J. Chem. 42 (2002) 191.
- Torrent, M.; Vreven, T.; Musaev, D. G.; Morokuma, K.; Farkas, O.; Schlegel, H. B.; “Effects of the Protein Environment on the Structure and Energetics of Active Sites of Metalloenzymes. ONIOM Study of Methane Monooxygenase and Ribonucleotide Reductase”, J. Am. Chem. Soc. 124 (2002) 192.
- Endicott, J. F.; Uddin, M. J.; Schlegel, H. B.; “Some Spectroscopic Aspects of Electron Transfer in Ruthenium(II) Polypyridyl Complexes”, Res. Chem. Intermed. 28 (2002) 761.
- Rigby, J. H.; Neale, N. A.; Schlegel, H. B.; “Mechanistic Studies on Reactions of Bis(alkylthio)carbenes with Vinyl Isocyanates”, Heterocycles 58 (2002) 105.
- Li, X.; Schlegel, H. B.; “Photodissociation of glyoxal. Resolution of a paradox”, J. Chem. Phys. 114 (2001) 8.
- Schlegel, H. B.; Millam, J. M.; Iyengar, S. S.; Voth, G. A.; Daniels, A. D.; Scuseria, G. E.; Frisch, M. J.; “Ab Initio Molecular Dynamics: Propagating the Density Matrix with Gaussian Orbitals”, J. Chem. Phys. 114 (2001) 9758.
- Yu, Z.; Wittbrodt, J. M.; Xia, A.; Heeg, M. J.; Schlegel, H. B.; Winter, C. H.; “Hydrogen and Dihydrogen Bonding as an Important Feature of the Reactivity of the Bridging Hydrogen in Pyrazolate-Bridged Dialuminum Complexes”, Organometallics. 20 (2001) 4301.
- Kotra, L. P.; Cross, J. B.; Shimura, Y.; Fridman, R.; Schlegel, H. B.; Mobashery, S.; “Insight into the Complex and Dynamic Process of Activation of Matrix Metalloproteinases”, J. Am. Chem. Soc. 123 (2001) 3108.
- Halls, M. D.; Schlegel, H. B.; Aroca, R.; “Surface-Enhanced Vibrational Spectroscopy. Interpretation of the SERS Spectra of a Chemisorbed Adsorbate on Silver Islands”, J. Phys. Chem. A 104 (2000) 9500.
- McGill, A. D.; Zhang, W.; Wittbrodt, J. M.; Wang, J.; Schlegel, H. B.; Wang, P. G.; “Para-substituted N-nitroso-N-oxybenzenamines ammonium salts: A new class of redox-sensitive nitric oxide releasing compounds”, Bioorg. Med. Chem. 8 (2000) 405.
- Schlegel, H. B.; “Perspective on ‘Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules. I. Theory’ by P. Pulay [Mol. Phys. 17, 197-204 (1969)]”, Theor. Chem. Acc. 103 (2000) 294.
- Daniels, A. D.; Scuseria, G. E.; Farkas, O.; Schlegel, H. B.; “Geometry optimization of kringle 1 of plasminogen using the PM3 semiempirical method”, Int. J. Quantum. Chem. 77 (2000) 82.
- Farkas, O.; Schlegel, H. B.; “Methods for optimizing large molecules. II Quadratic Search”, J. Chem. Phys. 111 (1999) 10806.
- Bakken, V.; Millam, J. M.; Schlegel, H. B.; “Ab Initio Classical Trajectories on the Born-Oppenheimer Surface: Updating Methods for Hessian-Based Integrators” J. Chem. Phys. 111 (1999) 8773.
- Perera, J.; Heeg, M. J.; Schlegel, H. B.; Winter, C. H.; “Ruthenium Complexes Bearing h5-Pyrazolato Ligands”, J. Am. Chem. Soc. 121 (1999) 4536.
- Halls, M. D.; Schlegel, H. B.; “Comparison of the performance of local, gradient-corrected and hybrid density functional models in predicting infrared intensities” J. Chem. Phys. 109 (1998) 10587.
- Wittbrodt, J. M.; Hase, W. L.; Schlegel, H. B.; “An ab initio study of the interaction of water with cluster models of the aluminum terminated (0001) a-aluminum oxide surface. J. Phys. Chem. B. 102 (1998) 6539.
- Martinez, F. N.; Schlegel, H. B.; Newcomb, M.; “Electronic Effects on the Ring Opening of Cyclopropylcarbinyl Radical”, J. Org. Chem., 63 (1998) 3618.
- Ayala, P. Y.; Schlegel, H. B.; “Identification and Treatment of Internal Rotation in Normal Mode Vibrational Analysis” J. Chem. Phys. 108 (1998) 2314.
- Vreven, T.; Bernardi, F.; Garavelli, M.; Olivucci, M.; Robb, M. A.; Schlegel, H. B.; “Ab Initio Photoisomerization Dynamics of a Simple Retinal Chromophore Model” J. Am. Chem. Soc., 119 (1997) 12687.
- Shaik, S.; Danovich, D.; Sastry, G. N.; Ayala, P. Y.; Schlegel, H. B.; “Dissociative Electron Transfer, Substitution and Borderline Mechanisms of Ketyl Radical Anions. Differences and Difficulties in Their Reaction Paths” J. Am. Chem. Soc., 119 (1997) 9237.
Last update: 10 August 2016
