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Henry Schaefer

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Graham Perdue Professor

Henry F. Schaefer III was born in Grand Rapids, Michigan.  He attended public schools in Syracuse (New York), Menlo Park (California), and Grand Rapids (Michigan), graduating from East Grand Rapids High School. In 2018 Professor Schaefer received the Alumnus/Alumna of the Year Award from East Grand Rapids High School. He received his B.S. degree in chemical physics from the Massachusetts Institute of Technology and Ph.D. degree in chemical physics from Stanford University. For 18 years he served as a professor of chemistry at the University of California, Berkeley. During the 1979-1980 academic year he was also Wilfred T. Doherty Professor of Chemistry and inaugural Director of the Institute for Theoretical Chemistry at the University of Texas, Austin.  Dr. Schaefer is currently Graham Perdue Professor of Chemistry and Director of the Center for Computational Quantum Chemistry at the University of Georgia.  He is simultaneously Professor of Chemistry, Emeritus, at the University of California at Berkeley.  His other academic appointments include Professeur d’Echange at the University of Paris (1977), Gastprofessur at the Eidgenössische Technische Hochshule (ETH), Zürich (1994, 1995, 1997, 2000, 2002, 2004, 2006, 2008, 2010), David P. Craig Visiting Professor at the Australian National University  (1999), and Visiting Professor at the Ludwig Maximilians University (LMU) Munich (2012, 2013, 2014, 2015, 2016, 2017, 2018, 2019).


 Schaefer is the author of more than 1600 scientific publications, with a large majority appearing in the Journal of Chemical Physics, Journal of the American Chemical Society or the Journal of Physical Chemistry.  A total of 300 scientists from 35 countries gathered in Gyeongju, Korea for a six-day conference in February, 2004 with the title "Theory and Applications of Computational Chemistry: A Celebration of 1000 Papers of Professor Henry F. Schaefer III." In May 2010, the University of California at Berkeley hosted a large international conference in Professor Schaefer’s honor, the title of the conference being "Molecular Quantum Mechanics: From Methylene to DNA and Beyond."  Simultaneous with the Berkeley conference was published the book Selected Papers of Henry F. Schaefer III, Edited by R. J. Bartlett, T. D. Crawford, M. Head-Gordon, and C. D. Sherrill.  In May 2014 the Peking University Graduate School sponsored a large conference in honor of Professor Schaefer and Professor Leo Radom in Shenzhen, China.  In August 2019, the American Chemical Society Division of Physical Chemistry held a five-day symposium titled “Computational Quantum Chemistry: from Promise to  Prominence,” in honor of Dr. Schaefer in San Diego, California.  A symposium in Professor Schaefer’s honor is planned for December 2021 at the International Chemical Congress of Pacific Basin Societies (PACIFICHEM) in Honolulu, Hawaii.


Critical to Professor Schaefer’s scientific success has been a brilliant array of students and coworkers; including 81 undergraduate researchers who have published papers with him, 132 successful Ph.D. students (plus 10 in progress), 55 postdoctoral researchers, and 81 visiting professors who have spent substantial time in the Schaefer group.  A number of his students have gone on to positions of distinction in industry (Accelrys, Adesis, ALTANA, American Cyanamid, AstraZeneca, AT&T, Avaya, Bicerano and Associates, Castle Hill Gaming, Chemical Abstracts, Clariant, Computational Geosciences, Coraid, DeNovaMed, Deutsche Bank, Dow Chemical, ELANTAS, Electronic Arts, Endress-Hauser, EnerDel, First Source Research, GAUSSIAN, Goodrich, Google, Henkel, Hewlett-Packard, Hughes Aircraft, IBM, ICON, Komag, Locus Pharmaceuticals, Lonza Pharma & Biotech, Materials Design, McKesson Corp, Mobil Research, Molecular Simulations, Monsanto, Nimble Storage, OpenEye, OSI Software, PartnerRe, Pfizer, Pharmaceutical Research Associates, Polaroid, Proctor & Gamble, Q-CHEM, Reagens Deutschland, Ricoh,  RWDC Bioplastics, Schroedinger, SciCo, Sugen, Treventis, Universal Display Corporation, VALIS, WaveSplitter Technologies, Xcellence LLC, and Xenon Pharmaceuticals). Four of his graduated Ph.Ds have started their own companies.


Several of Schaefer’s former students have gone on to successful careers in government laboratories, including the Australian National University Supercomputer Center, Environmental Protection Agency (EPA), Joint Institute for Laboratory Astrophysics (JILA), Lawrence Berkeley National Laboratory, Lawrence Berkeley National Laboratory, Lawrence Livermore National Laboratory, Molecular Sciences Software Institute, NASA Ames, National Cancer Institute, National Center for Disease Control, National Institute of Environmental Health Sciences, National Institutes of Health (Bethesda), National Research Council of Canada (Ottawa), Naval Research Laboratory, Oak Ridge National Laboratory, Pacific Northwest National Laboratory, Pittsburgh Supercomputing Center, Sandia National Laboratories, and the Savannah River National Laboratory. Charles Blahous went directly from his Ph.D. studies with Dr. Schaefer to the position of American Physical Society Congressional Scientist Fellow, and eventually to positions of significant importance in the U.S. political system (chief of staff for Senator Alan Simpson of Wyoming and later for Senator Judd Gregg of New  Hampshire; and Executive Director of President George W. Bush’s Bipartisan Committee to Strengthen Social Security; see Wall Street Journal article April 22, 2005).  Dr. Blahous is currently Research Fellow at the Hoover Institution, Stanford University, and J. Fish and Lillian P. Smith Chair at the Mercatus Center, George Mason University. He was appointed by President Barack Obama to the Board of Trustees for Social Security and Medicare.


Many of Dr. Schaefer’s students have accepted professorships in universities, including the University of Alabama at Birmingham, University of Arizona, Beijing Normal University, Budapest University (Hungary), University of California at Merced, City University of New York, University of Concepcion (Chile), Duke University, Emory University, Fatih University (Istanbul, Turkey), Georgia Tech, University of Georgia, University of Giessen (Germany), University of Girona (Spain), University of Grenoble (France), University of Guelph (Ontario), Hacettepe University (Ankara), University of Heidelberg (Germany), University of Illinois-Chicago, University of Illinois-Urbana, Indian Association for the Cultivation of Science (Calcutta), Indiana University-Purdue University at  Indianapolis, Johns Hopkins University, Keio University (Japan), University of Kentucky, Lehigh University, University of Manchester (England), University of Marburg (Germany), University of Massachusetts, University of Memphis, University of Michigan, University of Mississippi, National Tsing Hua University (Taiwan), University of North Dakota,  Ohio State University, Osaka University (Japan), University of Ottawa (Canada), University of Paris - Sud (France), Pennsylvania State University,  University of Pittsburgh,  Pohang Institute of Science and Technology (Korea), Portland  State University, Rice University, Rikkyo University (Tokyo), Scripps  Research Institute, University of South Florida, St. Andrew’s University (Scotland), St. Petersburg State University (Russia), Stanford University,  University of Stirling (Scotland), University of Stockholm (Sweden), University of Tasmania (Australia), Technical University of Munich (Germany), Texas A&M University, the University of Texas at Arlington,  University of Trondheim (Norway), University of Tübingen (Germany), Ulsan National University of Science and Technology (Korea), and  Virginia Tech.


  Dr. Schaefer has been invited to present plenary lectures at more than 300 national or international scientific conferences. He has delivered endowed or named lectures or lecture series at more than 60 major universities, including the Kenneth S. Pitzer Memorial Lecture at Berkeley, the Israel Pollak Distinguished Lectures at the Technion - Israel Institute of  Technology, Haifa, the C. V. Raman Memorial Lecture in Calcutta, India,  the Per-Olov Lowdin Lectures at the University of Uppsala, Sweden, and the Jan Almlöf/Odd Gropen Lectures in Norway. He is the recipient of 31 honorary degrees.  He served as Editor-in-Chief of the London-based journal Molecular Physics for ten years (1995-2005).  He is currently Associate Editor for the journal Physical Chemistry Chemical Physics.  He was also the longest serving President of the World Association of Theoretical and Computational Chemists, from 1996 to 2005.  His service to the chemical community includes the chairmanship of the American Chemical Society’s Subdivision of Theoretical Chemistry (1982) and Division of Physical Chemistry (1992). At the 228th National Meeting of the American Chemical Society (Philadelphia, August, 2004) the Division of Computers in Chemistry and the Division of Physical Chemistry co-sponsored a four-day “Symposium in Honor of Henry F. Schaefer’s 60th Birthday.”  The book Theory and Applications of Computational Chemistry: The First Forty Years  (1308 pages, Elsevier) was published in 2005 in honor of Professor Schaefer.


Professor Schaefer’s major awards include the American Chemical Society Award in Pure Chemistry (1979, “for the development of computational quantum chemistry into a reliable quantitative field of chemistry and for prolific exemplary calculations of broad chemical interest”); the American Chemical Society Leo Hendrik Baekeland Award (1983, “for his contributions to computational quantum chemistry and for outstanding applications of this  technique to a wide range of chemical problems”); the Schrödinger Medal  (1990); the Centenary Medal of the Royal Society of Chemistry (London, 1992, as “the first theoretical chemist successfully to challenge the accepted  conclusions of a distinguished experimental group for a polyatomic molecule,  namely methylene”); the American Chemical Society Award in Theoretical Chemistry (2003, “for his development of novel and powerful computational  methods of electronic structure theory, and their innovative use to solve a  host of important chemical problems”).  In 2003 he also received the annual American Chemical Society Ira Remsen Award, named after the first chemistry research professor in North America. The Remsen Award citation reads “For work that resulted in more than one hundred distinct, critical theoretical predictions that were subsequently confirmed by experiment and for work that provided a watershed in the field of quantum chemistry, not by reproducing experiment, but using state-of-the-art theory to make new chemical discoveries and, when necessary, to challenge experiment.”


The Journal of Physical Chemistry published a special issue in honor of Dr. Schaefer on April 15, 2004.  In 2009 and 2010, the journal Molecular Physics published seven separate issues in honor of Professor Schaefer.  He was elected a Fellow of the American Academy of Arts and Sciences in 2004. He was the recipient of the prestigious Joseph O. Hirschfelder Prize of the University of Wisconsin for the academic year 2005-2006.  He became a Fellow of the Royal Society of Chemistry (London) in 2005.   He was among the inaugural class of Fellows of the American Chemical Society, chosen in 2009.  He earlier became a Fellow of the Alfred P. Sloan Foundation, John S. Guggenheim Foundation, American Physical Society, and American Association for the Advancement of Science.  In April 2011 he received the Ide P. Trotter Prize of Texas A&M University.  Recent recipients of this prestigious award have included Nobelists Charles Townes, William Phillips, Francis Crick, Steven Weinberg, and Roald Hoffmann.  In 2012 he received the Alexander von Humboldt Award.  In March 2012 Professor Schaefer received the $20K SURA Distinguished Scientist Award, given to the outstanding scientist in any field in the southern USA, from Missouri to Texas to Florida to Virginia.  In April 2013, at the Chemical Heritage Foundation in Philadelphia, Dr. Schaefer received the Chemical Pioneer Award of the American Institute of Chemists.  In January 2014 he was named by The Best Schools as one of “The 50 Most Influential Scientists in the World Today.”  In March 2014 he received the American Chemical Society Peter Debye Award in Physical Chemistry.  In February 2016 he was elected an Honorary Fellow of the Chemical Research Society of India.   In May 2019, he received the Gold Medal of the American Institute of Chemists.  Seven of the previous 14 recipients of the AIC Gold Medal received the Nobel Prize.  Also in May 2019 Dr. Schaefer received the ACS Charles H. Stone Award.


For 40 years Professor Schaefer has been one of the most highly cited scientists in the world.  The Science Citation Index reports that his research had been cited more than 79,000 times.  Professor Schaefer’s Thomson-Reuters H-index is currently 122.  He has published 170 Citation Classic Papers.  His research involves the use of state-of-the-art computational hardware and theoretical methods to solve important problems in molecular quantum mechanics.                

Research Interests:

The Center for Computational Quantum Chemistry at the University of Georgia seeks to develop theoretical and computational methods through mathematical models for describing and understanding the movement and function of electrons in molecules and to apply the theoretical methods to significant problems of broad chemical interest.

Some of the theoretical methods under development include the multiconfiguration self-consistent-field (MCSCF), configuration interaction, coupled-cluster and Brueckner methods, and their associated analytic derivative techniques. Additional theoretical work involves density cumulant functional theory, the evaluation of electron repulsion integrals, the JULIA computer language, the concordant mode approach, and the development of methods with explicit dependence interelectronic coordinates.

Currently applications to several areas of chemistry are of special concern:

  • the potential energy hypersurfaces that govern elementary gas phase chemical reactions, including systems pertinent to combustion
  • fundamental problems in physical organic chemistry involving, for example, carbenes and other biradical species
  • main group chemistry, specifically the prediction and understanding of the properties of heavier analogs of compounds containing B, C, N, O, and F
  • hydrogen bonding in systems as complicated as the stacked nucleoside pairs
  • the study of molecular and ion clusters pertinent to atmospheric chemistry
  • metal-metal bonds in organometallic chemistry
  • quantum mechanical modeling of chemical vapor deposition (CVD) for systems such as gallium nitride.

The Center for Computational Chemistry is known "for the development of quantum theoretical chemistry into a reliable quantitative field of chemistry and for prolific exemplary calculations of broad chemical interest" (American Chemical Society citation, 1979). The more theoretical thrust of this research has been directed at one of the most challenging problems in molecular quantum mechanics, the problem of electron correlation in molecules.

Selected Publications:

N. L. Kitzmiller, M. E. Wolf, J. M. Turney, and H. F. Schaefer, “The HOXSO2 (X = F, Cl, Br, I) Binary Complexes: Implications for Atmospheric Chemistry,” ChemPhysChem. 22, 112-126 (2021).

G. J. R. Aroeria, M. M. Davis, J. M. Turney, and H. F. cSchaefer, “Coupled Cluster Externally Corrected by Adaptive Configuration Interaction,” J. Chem. Theory Comput. 17, 182-190 (2021).

F. Hujon, R. H. D. Lyngdoh, R. B. King, and H. F. Schaefer, “Metal-Metal Bond Lengths and Bond Orders in Dicobalt Paddlewheel-Type Complexes: An Exploration of Possibilites,” Inorg. Chem. 60, 584-596 (2021).

C.-X. Huang, L. Huang, G. Li, Y. Xie, R. B. King, and H. F. Schaefer, “Fluorine Migration from Carbon to Iron and Fluorine-Iron Dative Bonds in Octofluorocyclohexadiene in Iron Carbonyl Chemistry, Organometallics 40, 397-407 (2021).

A. D. Burke, M. C. Bowman, J. M. Turney, and H. F. Schaefer, “Energetics and Kinetics of Various Cyano Radical Hydrogen Abstractions,” Phys. Chem. Chem. Phys. 23, 3389-3400 (2021).

P. M. Tran, Y. Wang, Y. Xie, P. Wei, H. F. Schaefer, and G. H. Robinson, “Carbene-Mediated Synthesis of a Germanium Tris (Dithiolene) Dianon,” Chem. Comm. 57, 2453-2456 (2021).

M. E. Wolf, E. A. Doty, J. M. Turney, and H. F. Schaefer, “The Highly Strained PnC3H3 (Pn = N, P, As, Sb, Bi) Tetrahedranes: Theoretical Considerations,” J. Phys. Chem. A 125, 2612-2621 (2021).

L. Li, X. Zhang, Z. Wu, H. Zhu, Y. Xie, and H. F. Schaefer,” Heteroatom (N,P,As,Sb,Bi) Effects on the Resonance-Stabilized 2-, 3- , and 4-Picolyl Radicals” Inorg. Chem. 60, 5860-5867 (2021).

A. S. Abbott, B. Z. Abbott, J. M. Turney, and H. F. Schaefer, “Arbitrary-Order Derivatives of Quantum Chemical Methods via Automatic Differentiation,” J. Phys. Chem. Lett. 12, 3232-3239 (2021).

H. F. Schaefer and W. L. Jorgensen, “A Reflection on Norman Louis Allinger,” J. Chem. Theory Computation 17, 2013 (2021).

Y. Zhao, Q. Chen, M. He, Z. Zhang, X. Feng, Y. Xie, R. B. King, and H. F. Schaefer, “Tris (Butadiene) Compounds Versus Butadiene Oligomerization in Second Row Transition Metal Chemistry: Effects of Increased Ligand Fields,” Molecules 26, 2220 (2021).

D. R. Langstieh, R. H. D. Lyngdoh, R. B. King, and H. F. Schaefer, “Lantern-Type Divanadium Complexes with Bridging Bidentate Ligands: Capacity of Short Metal-Metal Bonds with High Multiple Bond Orders,” ChemPhysChem, 22, 2014-2024 (2021).

Z. Wu, L. Li, W. Li, X. Lu, H. Zhu, Y. Xie, and H. F. Schaefer, “A Carbonylic-Carbon Centered Mechanism for Catalytic α-Methylation,” Organometallics, 40, 2420-2429 (2021).

Y. Hu, H. Li, L. Li, Y. Xie, and H. F. Schaefer, “Synthesis of Methanesulfonic Acid Directly from Methane: The Cation Mechanism or the Radical Mechanism,” J. Phys. Chem. Lett., 12, 6486-6491 (2021).

Y. Wang, P. M. Tran, Y. Xie, P. Wei, J. N. Glushka, H. F. Schaefer, and G. H. Robinson, “Carbene-Stabilized Dithiolene (L0) Zwitterions” Angew. Chem. Int. Ed., 60, 22706-22710 (2021).

H. F. Mull, P. R. Franke, C. Sargent, G. E. Douberly, J. M. Turney, and H. F. Schaefer, “Four Isomers of In2H2: A Careful Comparison Between Theory and Experiment,” Special Issue of Molecular Physics in Honor of John F. Stanton, 119, e1979675 (2021).

E. C. Mitchell, M. E. Wolf, J. M. Turney, and H. F. Schaefer, “Group 15 and 16 Nitrene-Like Pnictinidenes,” Chem. Eur. J., 27, 14461-14471 (2021).

T. Yang, H. Li, Z. Cao, Y. Yang, D. Zheng, P. Liu, C. Peng, H. F. Schaefer, and Y. Luo, “Ultrafast and Reversibly Cyclization/Cycloreversion of 4-Imino-4H-Quinolizine-1-Carbonitrile: A New Strategy for Fluorescence Modulation in pH Sensing in Living Cells,” Dyes and Pigments, 195, 109694 (2021).

M. E. Wolf, J. E. Vandezande, and H. F. Schaefer, “Catalyzed Reactions of Isocyanates (RNCO) with Water,” Phys. Chem. Chem. Phys., 23, 18535-18546 (2021).

A. K. Bralick, B. Z. Abbott, G. E. Douberly, and H. F. Schaefer, “The Isomerization of H2XY to HXYH (X, Y = O, S, and Se),” Special Issue of Molecular Physics in Honor of Professor Juergen Troe, 119, e1976429 (2021).

H. F. Mull, J. M. Turney, G. E. Douberly, and H. F. Schaefer, “The Kinetic Stability of Pentazole,” Special Issue of J. Phys. Chem. A in honor of Daniel M. Neumark, 125, 9092-9098 (2021).

N. Villegas-Escobar, A. Toro-Labbé, and H. F. Schaefer, “Contrasting the Mechanism of H2 Activation by Monomeric and Dimeric [K{AI(NON)}]2 Anionic Catalysts: Do Potassium Atoms Exert any Catalytic Effect?,” Chem. Eur. J. 27, 17369-17378 (2021).

D. G. A. Smith, A. T. Lolinco, Z. L. Glick, J. Lee, A. Alenaizan, T. A. Barnes, C. H. Borca, R. Di Remigio, D. L. Dotson, S. Elhert, A. G. Heide, M. F. Herbst, J. Hermann, C. B. Hicks, J. T. Horton, A. G. Hurtado, P. Kraus, H. Kruse, S. J. R. Lee, J. P. Misiewicz, L. N. Naden, F. Ramezanghorbani, M. Scheurer, J. B. Schriber, A. C. Simmonett, J. Steinmetzer, J. R. Wagner, L. Ward, M. Welborn, D. Altarawy, J. Anwar, J. D. Chodera, A. Dreuw, H. J. Kulik, F. Liu, T. J. Martinez, D. A. Matthews, H. F. Schaefer, J. Šponer, J. M. Turney, L.-P. Wang, N. De Silva, R. A. King, J. F. Stanton, M. S. Gordon, T. L. Windus, C. D. Sherrill, and L. A. Burns, “Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and Interoperability among Computational Chemistry Programs,” J. Chem. Phys., 155, 204801 (2021).

P. R. Hoobler, N. Villegas-Escober, J. M. Turney, A. Toro-Labbé, and H. F. Schaefer, “Substituent Effects on Aluminyl Anions and Derived Systems: High Level Theory,” J. Phys. Chem. A, 125, 10379-10391 (2021).

G. Li, Y. Yao, S. Lü, Y. Xie, G. E. Douberly, and H. F. Schaefer, “Potential Energy Profile for the Cl + (H2O)3 à HCl + (H2O)2OH Reaction. A CCSD(T) Study,” Phys. Chem. Chem. Phys., 23, 26837-26842 (2021).

1702.   J. P. Misiewicz, J. M. Turney, and H. F. Schaefer, “Cumulants as the Variables of Density Cumulant Theory: A Path to Hermitian Triples,” J. Chem. Phys., 155, 244105 (2021).

1703.   G. J. R. Aroeira, M. M. Davis, J. M. Turney, and H. F. Schaefer, “Fermi.jl: A Modern Design for Quantum Chemistry,” J. Chem. Theory Comput.

1704.   Y. Hu, H. Wang, Y. Ji, H. Li, Q. Fan, R. B. King, and H. F. Schaefer, “Binuclear Alkyne Manganese Carbonyls: Their Rearrangements to Allene, Allyl, and Vinylcarbene Derivatives by Hydrogen Migration from Methyl Substituents,” Eur. J. Inorg. Chem.

1705.   Y. Wang, H. Wang, H. Li, Y. Hu, Q. Fan, R. B. King, and H. F. Schaefer, “Substituent, Solvent, and Dispersion Effects on the Zwitterionic Character and Dimerization Thermochemistry of the Group 6 Fulvene Metal Tricarbonyl Complexes,” J. Phys. Chem. A

1706.   B. Galabov, V. A. Popov, D. Cheshmedzhieva, S. Ilieva, and H. F. Schaefer, “Hydrogen Bonding as a Probe of Electron Density Variations: Substituted Pyradines,” Special Issue in Honor of Kozo Kuchitsu, Chem. Phys. Lett.

Articles Featuring Henry Schaefer

Professor Henry F. Schaefer (Director of the Center for Computational Quantum Chemistry at UGA) is the recipient of the 2019 Southern Chemist Award. This award honors outstanding researchers who are U.S.

Gold Medal of the American Institute of Chemists

Professor Henry F. Schaefer of the Department of Chemistry has received the highest honor of the American Institute of Chemists (AIC). The AIC Gold Medal is awarded in…

Sarah Elliott, a graduate student in the UGA chemistry department, was awarded the Department of Energy Computational Science Graduate Fellowship (DOE CSGF).  Sarah is currently a first year student working under the direction…

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