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  Faculty Profile  Faculty ProfileLast Modified Time: 09:24:56 AM Thu, 27 Aug 2015 
 Thomas R. Cundari
 Contact Information
Thomas R. Cundari
Regents Professor-Chemistry
 
Contact address   1155 Union Circle # 305070, University of North Texas, Denton, Texas 76203     Office LocationChemistry Building, Room No.: 265 
Email  t@unt.edu    Contact Number (940) 369-7753    Fax No: (940) 565-4318    Web Link Web Link   
Keywords Computational Inorganic & Organometallic Chemistry   
Graduate Faculty Membership Status: Full Membership -Permanent   
toggle toggle  Professional Preparation
 Degree Major/Thesis/Dissertation Institution Year
Doctor of Philosophy Inorganic Chemistry University of Florida 1990
Bachelor of Science Chemistry Pace University (New York City) 1986
toggle toggle Courses Taught By Semester --- Organized Classes will be uploaded from THECB Data file
SemesterSubjectCourse NumberSectionCourse NameCalculated Semester Credit HoursSyllabus 
Fall 2015CHEM4940001Chemistry Seminar Download Syllabus
Fall 2014CHEM4940001Chemistry Seminar Download Syllabus
Fall 2013CHEM4940001Chemistry Seminar Download Syllabus
Fall 2012CHEM4940001Chemistry Seminar Download Syllabus
Spring 2010CHEM5710002Advanced Inorganic Chemistry78Download Syllabus
Fall 2011CHEM5940001Seminar in Current Chemistry  
Fall 2011CHEM4940001Chemistry Seminar Download Syllabus
Fall 2010CHEM5940001Seminar in Current Chemistry70 
Fall 2010CHEM4940001Chemistry Seminar Download Syllabus
Fall 2009CHEM5940001Seminar in Current Chemistry70Download Syllabus
Fall 2009CHEM4940001Chemistry Seminar4Download Syllabus
toggle toggle  Research and Expertise
Dale Pahls /UIUC/CENTC (’09) /ELF Calculations of Catalysts
 
Dr. Gideon Steyl /U. Free State (SoAf, '03,'05) /TM Thermochemistry
 
J. Brannon Gary /U of Michigan/CENTC (’08) /Pd Catalysis
 
J. Oscar Jiminez-Halla /U Girona (’06) /Catalysis
 
James Morris, UofR/CENTC (’09), Ni-mediated Bond Activation
 
Jorge Juan Carbo/ UA Barcelona ('00)/ QM/MM Studies of Hydroformylation
 
Karla Erickson, U. Vermont (’10), Zr Catalysis Modeling
 
Matt Remy /U of Michigan/CENTC (’08) /Pd Catalysis
 
Prof. Abul Kazi /UA-Pine Bluff (’03-'05) /Linkage Isomerism
 
Prof. Art Low /Tarleton State U. (’07) /Solid State Calculations of MOFs
 
Prof. Costel Sarbu /Babes-Bolyai U (’01,'02) /AI Modeling of Metal Catalysis
 
Prof. Dave White/ UNC-Wilmington (’01)/ De Novo Prediction of TM Geometry
 
Prof. Hassan Rabaâ /Ibn Tofail U (Morocco, '04,'05) CH Activation
 
Prof. Horia Pop /Babes-Bolyai U (’01,'02) /AI Modeling of Metal Catalysis
 
Prof. Kimberly Lawler/ Cal-State Fresno ('97)/ Solvent Effects in Methane Activation
 
Prof. Norris Hoffman/ U. South Alabama ('00)/ Rh-Vaska Complexes
 
Prof. Rory Waterman, U. Vermont (’10), Zr Catalysis Modeling
 
Prof. Shaun Sommerer/ Barry U ('97)/ Multiply Bonded Complexes
 
Prof. Tom Cundari
 
Dr. Cundari is co-director of the Center for Advanced Scientific Computing and Modeling. His research covers a broad spectrum of topics in computational chemistry, ranging from the development of new quantitative theories for atoms and small molecules to applications involving full enzyme systems. He is the author of 130 scientific papers and editor of the book Computational Organometallic Chemistry. In addition, he has directed the research of more than 20 graduate students and nearly 50 undergraduate students. He is also an editor of Reviews in Computational Chemistry, the leading monograph series in the field of computational chemistry. Prior to joining the UNT faculty, he was the Dunavant Professor of Chemistry at the University of Memphis. Dr. Cundari earned his B.S. in chemistry from Pace University in New York City and his Ph.D. in chemistry at the University of Florida.
Rajendra Saha /IACS ('02) /AI Solutions of the SWE
 
Sarah Barelier /INSA-Lyon (‘07) /Modeling of Human Glutathione Synthetase
 
Sarina Bellows, UofR (‘11), Fe/N2/H2 Chemistry
 
Ting Li, UR/CENTC (’09), Ni-Allyl Catalysis Modeling
 
Zhuofeng Ke /Sun-Yat Sen U. (’07-‘08) /Amination of Benzene
 
toggle toggle Appointments
Duration (YYYY - YYYY or Present)RankDepartment / SchoolCollege / OfficeUniversity / Company
2008-PresentRegents Professor  University of North Texas
2005-PresentCo-director  Center for Advanced Scientific Computing and Modeling
2002-2008Professor  University of North Texas
2000-2002Professor  University of Memphis
2000-2002Professorship  Dunavant University
2001NSF Scholar in Residence at NIH  Advanced Biomedical Computing Center, National Cancer Institute
1995-2000Associate Professor  University of Memphis
1995Visiting Scientist  Cornell Theory Center, Cornell University
1991-1995Assistant Professor  University of Memphis
1994Visiting Scientist  Los Alamos National Laboratory
1993Visiting Scientist, Air Force Summer Faculty Research Associate  Phillips Laboratory, Emerging Technologies, Edwards Air Force Base
1992Visiting Scientist  National Institutes of Standards and Technology/Center for Advanced Research in Biotechnology
1990-1991Post Doctoral Research Associate  North Dakota State University
1986-1990Graduate Teaching and Research Assistant  University of Florida
1986-1990Graduate Teaching and Research Assistant  University of Florida
 Professional Development Assignment, Theory-Experiment Study of Transition Metal/C-H Bond Interactions  University of Bristol (UK)
toggle toggle Faculty Workload
Duration (YYYY - YYYY)Percentage TeachingPercentage ResearchPercentage Service
2014-2015306010
2013-2014306010
2012-2013306010
2011-2012306010
2010-2011306010
2009-2010306010
toggle toggle Publications
  Type  Publications per page   
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  YearPublication  Type
2012
Published
“DFT Study of Group 8 Catalysts for the Hydroarylation of Olefins: Influence of Ancillary Ligands and Metal Identity;” T. R. Cundari, G. R. Morello J. Organomet. Chem. 2012, 697, 15 - 22.
 
 
 
Refereed(Peer reviewed) Journals
2012
Published
“Thermal Conduction Analysis of Layered Functionally Graded Materials;” O. A. Olatunji-Ojo, S. K. S. Boetcher, T. R. Cundari Comp. Mat. Sci. 2012, 54, 329 " 335.
 
 
 
Refereed(Peer reviewed) Journals
2012
Published
“A Computational Comparison of NiII and PtII Hydrido-tris(pyrazolyl)borate Supported Hydroarylation Catalysis;” T. R. Cundari, H. E. Gonzalez J. Mol. Cat. A 2012, 353 " 354, 1 - 6. (Editor’s Choice Article).
 
 
 
Refereed(Peer reviewed) Journals
2012
Published
“DFT Modeling of a Methane-to-Methanol Catalytic Cycle via Group 6 Organometallics. The Role of Metal in Determining the Mode of C"H Activation;” K. M. Carsch, T. R. Cundari Comp. Theo. Chem. 2012, 980, 133 " 137.
 
 
 
Refereed(Peer reviewed) Journals
2012
Published
DFT Study of Methane C"H Activation by PtII-N-Heterocyclic Carbene Complexes. The Importance of Having the Ligands in the Right Place at the Right Time;” B. P. Prince, T. R. Cundari Organometallics 2012 , 31 , 1042 " 1048.
 
 
 
Refereed(Peer reviewed) Journals
toggle toggle Editorships
Duration (YYYY - YYYY or Present)OrganizationPositionClassification
2012-PresentJournal of Coordination ChemistryEditorial Advidory Board 
2007-PresentJournal of Molecular StructureEditorial BoardTHEOCHEM
2002-2009“Reviews in Computational Chemistry;”Co-EditorWiley, New York
2000-2005ACS journal Journal of Chemical Information and Computational Sciences (now called Journal of Chemical Information and Modeling)Advisory CouncilEditing and Advisory Council Activities
2001“Computational Organometallic Chemistry”EditorMarcel Dekker, Inc., New York
toggle toggle Presentations and Projects
  Presentations/Projects per page   
1  2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 
Start DateEnd DatePresentation/Project
2010 2010 Fun With Metals in Chemistry, Biology and Material Science
Emory Emory University
2010 2010 Fun With Metals in Chemistry, Biology and Material Science
Texas Christian University, February 23, 2010.
2010 2010 Fun With Metals in Chemistry, Biology and Material Science
Texas Lutheran University
toggle toggle External Funding
 Performance PeriodTitleSponsorFundingRoleStatus
2009-2017“Center for Catalytic Hydrocarbon Functionalization;”Energy Frontier Research Centers, PI: T. Brent Gunnoe (UVa)$1,000,000Co-PIActive
2011-2014Modeling of Catalytic Bond Functionalization by Base and Noble Metal CatalystsNSF-CHE$330,000Principal InvestigatorActive
2011-2014Modeling of Late Transition Metal Catalysts for Energy ApplicationsDOE-BES$324,000Principal InvestigatorActive
2011-2013Modeling of Biological SystemsReata$139,899Co-PIActive
2008-2013“Environmental and Energy Research at the Texas Center for Advanced Scientific Computing and Modeling (CASCaM);”co-PI with Prof. Angela K. Wilson, Department of Energy, Biological and Environmental Research$1,417,304Co-PIActive
2009-2012“Metalloaromatic Multinuclear Complexes of Monovalent Coinage Metals: Novel Chemistry Driving Applications in Molecular Electronics;”co-PI with Profs. Mohammad A. Omary (UNT), Jincheng Du (UNT), and Bruce Gnade (UT-Dallas); NSF-CRC$1,300,000Co-PIActive
2008-2011“Acquisition of a Computational Resource for the Department of Chemistry at the University of North Texas;”National Science Foundation, Co-PI with Angela Wilson and Mike Richmond$360,139Co-PIActive
2008-2011“Modeling of Catalytic Processes for More Efficient Utilization of Hydrocarbon Resources;”Department of Energy, Basic Energy Sciences$300,000Principal InvestigatorActive
2008-2010“Institute for Science and Engineering Simulation: Aircraft Fatigue Modeling and Simulation;”Air Force Research Laboratory (WPAFB), Profs. Angela Wilson, Alan Needleman (UNT MS&E), Raj Banerjee (UNT MS&E)$9,000,000Co-PIActive
2008-2010“Metal-Organic Field Effect Transistors (MOFETs);”Advanced Research Program (ARP) and the Advanced Technology Program (ATP), Texas Higher Education Coordinating Board$150,000Co-PIActive
2007-2010“Research Experiences for Undergraduates in Chemistry at the University of North Texas:"Professor Angela K. Wilson$172,000Co-PIActive
2007-2010“Structure and Reactivity of Low Coordination Transition Metal Complexes;”National Science Foundation$270,000Co-PIActive
2005-2008"Regional Center for Advanced Scientific Computing and Modeling;"Department of Education, Professor Angela K. Wilson$248,000Co-PICompleted
2005-2008"Computational Studies of Ligand and Catalyst Design and Catalytic Mechanisms;"Department of Energy$255,000Principal InvestigatorCompleted
2004-2007“Purchase of a Computing Cluster for UNT Chemistry;”National Science Foundation/ Professor Angela K. Wilson, Paul Marshall, Paul Bagus, Marty Schwartz, and Mohammad Omary$129,484Co-PICompleted
2003-2006“Research Experiences for Undergraduates in Chemistry at the University of North Texas:"Professor Angela K. Wilson$161,061Co-PICompleted
2001-2004“Novel Approaches to Quantum Modeling of Chemical Systems. US-Indian International Collaboration;”National Science Foundation, International Programs$25,000Principal InvestigatorCompleted
2000-2004“Improved Modeling of Transition Metal Materials - Applications to Catalysis and Technetium Chemistry;”DOE$230,000Principal InvestigatorCompleted
2000-2003"Computational Studies of Inorganic and Organometallic Complexes;"National Science Foundation$170,000Principal InvestigatorCompleted
2000-2003"A Summer at the Interface between Theory and Experiment;"National Science Foundation-Research Experiences for Undergraduates$98,073Principal InvestigatorCompleted
2000-2003“Soft Computing Modeling of Catalysis. US-Romanian International Collaboration;”National Science Foundation, International Programs$44,641Principal InvestigatorCompleted
2000-2001"Improved Modeling Techniques for Metal-based Biologicals;"National Science Foundation Scholar in Residence at NIH$43,700Principal InvestigatorCompleted
2000-2001“Genetic Algorithm Solution of the Schrodinger Wave Equation;”NCSA, NT SuperCluster$10,000Principal InvestigatorCompleted
1999-2000“Effective Core Potential Methods in Hartree-Fock and Density Functional Theory;”ACS-PRF, Type SE Grant$2,000Principal InvestigatorCompleted
1997-2000"Bonding Structure and Reactivity of Multiply Bonded Complexes;"Department of Energy$171,000Principal InvestigatorCompleted
1998-1999"Theory-Experiment Study of Transition Metal/C-H Bond Interactions;"National Science Foundation$4,880Principal InvestigatorCompleted
1998-1999"Carbon-Hydrogen Bond Activation by Ti-Imidos;"National Science Foundation$4,000Principal InvestigatorCompleted
1997-1999"Computational Studies of Transition Metal Bonding and Reactivity;"National Science Foundation$180,000Principal InvestigatorCompleted
1997"Dynamics of Advanced Material Precursor Decomposition. A Computational Study;"National Science Foundation, Cornell Theory Center, Principal InvestigatorCompleted
1997"Acquisition of a Computational Chemistry Resource for the University of Memphis,"National Science Foundation$290,717Principal InvestigatorCompleted
1997"Towards Computer-aided Design of Lanthanide Complexes,"American Chemical Society and National Science Foundation$500Principal InvestigatorCompleted
1996"Methane Activation by Mercury(II) Complexes;"National Science Foundation$4,000Principal InvestigatorCompleted
1996"Methane Activation by Mercury(II) Complexes;"American Chemical Society, Petroleum Research Foundation$47,000Principal InvestigatorCompleted
1996"Renovation of J. M. Smith Chemistry Building at University of Memphis;"National Science Foundation, Academic Research Infrastructure$294,442Principal InvestigatorCompleted
1996"Studies of Medium-Valent Complexes: Methane Activation and Anticancer Drugs;"National Science Foundation, Cornell Theory Center Principal InvestigatorCompleted
1996"Solvent Effects in Methane Activation by Mercury Complexes;"American Chemical Society, Petroleum Research Foundation$5,000Principal InvestigatorCompleted
1995-1996"Towards Computer-aided Design of Metallodrugs. Platinum Antitumor Agents;"National Institutes of Health, Frederick Biomedical Supercomputing Center Principal InvestigatorCompleted
1994-1996"Towards Computer-Aided Catalyst Design: Five Effective Core Potential Studies of Methane Activation;"National Science Foundation$120,000Principal InvestigatorCompleted
1994-1996"Towards Computer-Aided Catalyst Design: Three Effective Core Potential Studies of Methane Activation;"Department of Energy Principal InvestigatorCompleted
1994-1996"Computational Studies Relevant to the Chemical Vapor Deposition of Transition Metal-containing Materials;"Air Force Office of Sponsored Research$13,000Principal InvestigatorCompleted
1995"Towards Computer-aided Design of Metallodrugs. Platinum Antitumor Agents;"University of Memphis, Faculty Research Grant$3,994Principal InvestigatorCompleted
1994-1995"Methane Activation by Multiply-Bonded Transition Metal Complexes - A Vector/Parallel Metacomputing Study;"National Science Foundation, National Center for Supercomputing Applications Principal InvestigatorCompleted
1994-1995"Transition Metal Chalcogenido Complexes: A Parallel-Vector Study of Increasingly Realistic Models;"National Science Foundation, San Diego Supercomputer Center Principal InvestigatorCompleted
1994-1995"Methane Activation by Multiply-Bonded Transition Metal Complexes;"National Science Foundation, Cornell Theory Center Principal InvestigatorCompleted
1994-1995"Effective Core Potential Studies of Bond Activation and Chemical Vapor Deposition Pathways;";" National Science Foundation, Cornell Theory Center Principal InvestigatorCompleted
1993-1995"Computational Studies of Transition Metal-Mediated Methane Activation;"American Chemical Society, Petroleum Research Fund$20,000Principal InvestigatorCompleted
1993"C-H Activation by Zr-Imido Complexes: A Parallel Supercomputing, Effective Core Potential Study;"National Science Foundation, Cornell National Supercomputer Facility, Strategic Resources Program OtherCompleted
1993"C-H Activation by Zr-Imido Complexes: A Parallel Supercomputing, Effective Core Potential Study;"National Science Foundation, Cornell National Supercomputer Facility, Strategic Resources Program Principal InvestigatorCompleted
1993"C-H Activation by Zr-Imido Complexes: A Parallel Supercomputing, Effective Core Potential Study;"National Science Foundation, Cornell National Supercomputer Facility, Strategic Resources Program Principal InvestigatorCompleted
1993Department of Energy, Oak Ridge National Labs/University of Tennessee KnoxvilleJoint Institute for Computational Science Principal InvestigatorCompleted
1993Air Force Office of Scientific Research, Summer Faculty Research ProgramEdwards Air Force Base$7,500Principal InvestigatorCompleted
1992-1993"Computational Studies of Lanthanide Chemistry,"International Business Machines, Academic Developer's Grant and Joint Study Agreement$21,000Principal InvestigatorCompleted
1992"Multiconfiguration Self Consistent Field Studies of Transition Metal Complexes;"National Science Foundation, National Center for Supercomputing Applications OtherCompleted
1992"Computational Chemistry Across the Periodic Table: The Lanthanides;";" National Science Foundation, San Diego Supercomputer Center OtherCompleted
1992"Effective Core Potentials for the Lanthanides;"National Institutes of Standards and Technology, Intergovernmental Personnel Assignment$7,500Principal InvestigatorCompleted
1992"Computational Studies of Transition Metal Mediated Methane Activation;"National Science Foundation, National Center for Supercomputing Applications OtherCompleted
1992"Computational Chemistry Across the Periodic Table: Low-, Medium- and High-valent Lanthanide and Transition Metal Complexes;"National Science Foundation, San Diego Supercomputer Center OtherCompleted
1992"Computational Studies Relevant to the Chemical Vapor Deposition of Transition Metal-containing Materials;"Air Force Office of Sponsored Research$12,000Principal InvestigatorCompleted
1992"Exploiting the Synergism Between Theory and Experiment in Lanthanide Chemistry;"Memphis State University, Faculty Research Grant$2,996Principal InvestigatorCompleted
1992"Transition Metal Oxo Complexes: Effective Core Potentials and the iPSC/860;"National Science Foundation, San Diego Supercomputer Center Principal InvestigatorCompleted
1992Department of Energy, Oak Ridge National Labs/University of Tennessee KnoxvilleJoint Institute for Computational Science Principal InvestigatorCompleted
1991"Computational Investigations of Transition Metal Oxo and Imido Complexes: Important Catalytic and Biochemical Intermediates;"Memphis State University$3,000OtherCompleted
0000"Accurate Quantum Calculation of Nonlinear Optical Properties for Transition Metal Complexes;"National Science Foundation Principal InvestigatorCompleted
 "NLO Properties of Transition Metal Complexes;"National Center for Supercomputing Applications$40,000Principal InvestigatorCompleted
toggle toggle Mentoring/Advising
Duration (YYYY - YYYY or Present)Student NameClassificationTypeProject/Thesis/Dissertation
2012-PresentWilliam OuUndergraduate StudentUndergraduate ResearchAmide/Alkoxide Metathesis
2012-PresentGeorge SchoendorffPostDocGraduate Mentoring/AdvisingLanthanide Chemistry
2011-PresentBrandall InglePh.D.Graduate Mentoring/AdvisingNegative Cooperativity in Human Glutathione Synthetase
2011-PresentCody FreitagUndergraduate StudentUndergraduate ResearchOxy-Insertion
2011-PresentDale PahlsPh.D,Graduate Mentoring/AdvisingRh-Catalyzed C-O Bond Formation
2011-PresentChauncey GarrettPh.D.Graduate Mentoring/AdvisingD-Orbital Occupancy and Metal-Methyl Oxy-Insertion
2010-PresentDaniel ParduePh.D.Graduate Mentoring/AdvisingOxy-Insertion and C-H Bond Activation by Earth Abundant Metals
2009-PresentBruce PrincePh.D.Graduate Mentoring/AdvisingMethane Catalysis
2009-PresentOlayinka Olatunji-OjoPh.DGraduate Mentoring/AdvisingProject(s): Meso- and Multi-scale Modeling of CO2 Fluidics
2009-PresentTravis FiggPh.D.Graduate Mentoring/AdvisingMethane Catalysis
2009-PresentBrooke OttenUndergraduate StudentUndergraduate ResearchOxygen Atom Transfer
2009-PresentMike DrummondPostDocGraduate Mentoring/AdvisingCO2 Chemistry
2011-2012Claire McMullinPostDocGraduate Mentoring/AdvisingLate Transition Metal Catalysis
2010-2012Kurtis CarschUndergraduate StudentUndergraduate ResearchC-H Activation by Low Valent Metal-Oxos
2008-2012Bhaskar ChilikuriPh.DGraduate Mentoring/AdvisingProject(s): Modeling of Solid State MOFETs
2008-2012H. Emanuel GonzalezPh.D.Graduate Mentoring/AdvisingProject(s): Pt-catalyzed C-H Bond Activation, CO2-“omics”
2011Francisco BirkNSF Research Experience for UG StudentsUndergraduate ResearchAmide/Alkoxide Metathesis
2010-2011Jason McAfeePostDocGraduate Mentoring/AdvisingMultiscale Modeling of Methane Functionalization
2007-2011Glenn MorelloPh.DGraduate Mentoring/AdvisingProjects(s): Nitrene transfer
2005-2011Samer TekarliPh.DGraduate Mentoring/AdvisingProjects(s): Pyrazolate complexes, DFT studies of metal complexes
2009-2010Jamal UddinPostDocGraduate Mentoring/AdvisingModeling of Composite Materials
2006-2010Aaron PierpontPh.DGraduate Mentoring/AdvisingProjects(s): Pyrazolate complexes, DFT studies of metal complexes
2009Nelli BodifordNSF Research Experience for UG StudentsUndergraduate ResearchCarbothermal Synthesis
2005-2009Nathan J. DeYonkerPostDocGraduate Mentoring/AdvisingProject(s): Composite Methods for Accurate Main Group and Transition Metal Thermodynamics
2008Margie DeJesusNSF Research Experience for UG StudentsUndergraduate ResearchCO2 “omics”
2008Vanessa JohnsonNSF Research Experience for UG StudentsUndergraduate ResearchCO2 “omics”
2008Smitha JanardanUndergraduate StudentUndergraduate ResearchFirst Principles Modeling of NiAl
2008Jordan BraunfeldUndergraduate StudentUndergraduate ResearchCO2 Catalysis
2007-2008Matt AmmeUndergraduate StudentUndergraduate ResearchCopper Catalysis
2007-2008Johnny VoUndergraduate StudentUndergraduate ResearchImidene Chemistry
2007-2008David MeltonUndergraduate StudentUndergraduate ResearchA2a Adenosine Receptor
2007-2008Karthik JananiUndergraduate StudentUndergraduate ResearchImidene Chemistry
2007-2008Soheil GharahiUndergraduate StudentUndergraduate ResearchImidene Chemistry
2005-2008Lloyd Spaine (McNair Fellow)Undergraduate StudentUndergraduate ResearchCopper Catalysis
2007Sara Hernandez (TWU)NSF Research Experience for UG StudentsUndergraduate ResearchGlutathione Synthetase
2007Chauncey Garrett (MC)NSF Research Experience for UG StudentsUndergraduate ResearchThermochemistry of Cyclohexadienyl Radical
2005-2007Dustin HoUndergraduate StudentUndergraduate ResearchTM Thermochemistry
2004-2007Tom GrimesPh.DGraduate Mentoring/AdvisingPhD Dissertation: Quantum Perspectives on Physical and Inorganic Chemistry
2002-2007Adriana DinescuMS/ Ph.DGraduate Mentoring/AdvisingMasters Thesis: Modeling Wild Type and Mutant Glutathione Synthetase / PhD Dissertation: Metals in Chemistry. Computational Chemistry Studies
2002-2007Khaldoon BarakatMS/ Ph.DGraduate Mentoring/AdvisingMasters Thesis: Modeling the Chemical and Photophysical Properties of Gold Complexes / PhD Dissertation: Computation Studies of Selected Ruthenium Catalysis Reactions
2002-2006Sridhar VaddadiPh.DGraduate Mentoring/AdvisingPhD Dissertation: Computational Studies of Coordinatively Unsaturated Transition Metal Complexes
2005Rachel Combs (Rice U)NSF Research Experience for UG StudentsUndergraduate ResearchPhosphorus-Carbon Bond Cleavage
2005Aaron Pierpont (Central CT)NSF Research Experience for UG StudentsUndergraduate ResearchCarbon-Hydrogen Bond Activation
2004Clinton Whitely (Benedictine)NSF Research Experience for UG StudentsUndergraduate ResearchOxygen Atom Transfer
2004Justin LeeUndergraduate StudentUndergraduate ResearchCopper Catalysis
2002-2004Eduard BabaMSGraduate Mentoring/AdvisingMaster’s Thesis: N-Heterocyclic Carbenes of the Late Transition Metals: A Computational and Structural Database Study
2000-2004Comeliu BudaPh.DGraduate Mentoring/AdvisingDissertation: De novo prediction of the ground state structure of transition metal complexes
2003Alondra Flores (UT-Brownsville)NSF Research Experience for UG StudentsUndergraduate ResearchCoordination Isomerism
2003Tom Grimes (LeTourneau)NSF Research Experience for UG StudentsUndergraduate ResearchThermochemistry
2003Denise ParkerUndergraduate StudentUndergraduate ResearchTM Thermochemistry
2003Aubri WatersUndergraduate StudentUndergraduate ResearchTM Thermochemistry
1999-2003Yong ZhaoPh.DGraduate Mentoring/AdvisingDissertation: Computational Study of Carbon-carbon and Carbon-Heteroatom Bond Formation
2002Ian Firkin (James Madison)NSF Research Experience for UG StudentsUndergraduate ResearchN-Heterocyclic Carbenes
2002Danielle Temple (Lyon)Undergraduate StudentUndergraduate ResearchLigand Design
2002KD Cooney (Carroll College)NSF Research Experience for UG StudentsUndergraduate ResearchPhosphite Ligand Design (w/ RGP)
2001-2002David BallUndergraduate StudentUndergraduate ResearchTc Complexes
2000-2002Christopher TaylorMS: Van Vleet & Hackett FellowGraduate Mentoring/AdvisingThesis: Olefin Insertion and Subsequent B-X Elimination from a Pentacoordinated Tantalum Complex. A Density Functional Theory Study
2000-2002Karl PittardMSGraduate Mentoring/AdvisingThesis: A Synthetic and Computational Approach to Ligand Design and Electronic Studies of Fluorinated Phosphine Chelates
2001Aaron Gillespie (UNCW)Undergraduate StudentUndergraduate ResearchTc Complexes
2001Tom Louis (Centenary)NSF Research Experience for UG StudentsUndergraduate ResearchNovels Phosphines for Hydroformylation (w/ RGP)
2000-2001Steve DeckerNSERC PostdocGraduate Mentoring/AdvisingProject(s): ECP/DFT Studies of NO Scission and Aqueous-phase Hydroformylation
1997-2001Jun DengPh.DGraduate Mentoring/AdvisingDissertation: Development and Application of Traditional and Non-traditional Modeling Methods for Transition Metal Chemistry
1997-2001Tom KlinckmanPh.DGraduate Mentoring/AdvisingDissertation: C-H Activation by High and Low Valent Transition Metal Complexes
2000Brian Holmes (UofM)NSF Research Experience for UG StudentsUndergraduate ResearchPhotochromic Organometallics (w/ TJ Burkey)
2000Misha Golynskiy (Truman)NSF Research Experience for UG StudentsUndergraduate ResearchSynthesis of Novel Phosphines (w/ RG Peters)
2000Scott Cook (Southern Nazarene)NSF Research Experience for UG StudentsUndergraduate ResearchPhotochromic Organometallics (w/ TJ Burkey)
2000Jacob Reichman (Drew)NSF Research Experience for UG StudentsUndergraduate ResearchSynthesis of Novel Phosphines (w/ RG Peters)
1998-2000Chris Morris (USA)Undergraduate StudentUndergraduate ResearchRhodium Vaska Complexes
1996-2000Tie ZhouPh.DGraduate Mentoring/AdvisingDissertation: Modeling Nonlinear Optical Properties of Inorganic Complexes
1995-1999Wentao FuPh.DGraduate Mentoring/AdvisingDissertation: Computational Studies of Transition Metal Pharmaceuticals and Advanced Materials
1998Sharon MaclinUndergraduate Student ResearchUndergraduate ResearchUV-vis spectra of metallates
1998Julie KemkerUndergraduate Student ResearchUndergraduate ResearchChromium Complexes
1997-1998Mary V. CockeUndergraduate Student ResearchUndergraduate ResearchChromium Complexes
1996-1998Leah C. SaundersUndergraduate Student ResearchUndergraduate ResearchAnti-AIDS & Gd Drugs
1994-1998Akihiko YoshikawaPh.DGraduate Mentoring/AdvisingPh. D. Dissertation: Methane Activation by Mercury Complexes
1997James C. HamUndergraduate Student ResearchUndergraduate ResearchAI applications in IC
1997Melissa BeaugrandUndergraduate Student ResearchUndergraduate ResearchTechnetium Complexes
1996-1997Laura L. SisterhenUndergraduate Student ResearchUndergraduate ResearchVanadium Complexes
1993-1997Michael T. BensonPh.DGraduate Mentoring/AdvisingPh. D. Dissertation: Computational Studies of Late Transition Metal Complexes and Experimental Studies of Lanthanide Coordination Complexes
1992-1997Eddie W. MoodyPh. D.Graduate Mentoring/AdvisingDissertation: "Artificial Intelligence Applications in Inorganic Chemistry" /M. S. Thesis: "Towards the Computer Aided Design of Magnetic Resonance Imaging Contrast Agents: A Molecular Mechanics Force Field for Gd Complexes"
1996Leigh-Anne Snyder (UofM)NSF Research for UG (REU) StudentsUndergraduate ResearchMethane Activation by Hg Complexes
1996Chryssanthi StylianopoulosUndergraduate Student ResearchUndergraduate ResearchVanadium Complexes
1995-1996Tom R. Klinckman (APSU)Undergraduate Student ResearchUndergraduate ResearchPt(II) & Pt(IV) Complexes
1995-1996Leigh Anne SnyderUndergradute Student ResearchUndergraduate ResearchPt Drugs & Hg Catalysts
1994-1996Phil RabyM.S.Graduate Mentoring/AdvisingM. S. Thesis: An Effective Core Potential Study of Transition Metal-Chalcogenidos. Vibrational Analysis
1995Scot A. CurtissUndergraduate Student ResearchUndergraduate ResearchVib Spectra of Metal-Chalcogenidos
1995Debra SmithUndergraduate Student ResearchUndergraduate ResearchVib Spectra of Metal-Chalcogenidos
1995Ikea T. MalloryUndergraduate Student ResearchUndergraduate ResearchPlatinum Complexes
1995Jason Maté (Barry U)Undergraduate Student ResearchUndergraduate ResearchPlatinum Complexes
1994-1995Enrique Ignarra (Barry U)Undergraduate Student ResearchUndergraduate ResearchLanthanide Complexes
1994Giao T. LeUndergraduate Student ResearchUndergraduate ResearchII/VI Compounds
1993-1994M. Leigh Lutz (PSU-Erie)Undergraduate Student ResearchUndergraduate ResearchMethane Activation by Group IIIA Methyls
1993-1994Hoang D. NguyenUndergraduate Student ResearchUndergraduate ResearchMetal-Sulfidos
1993-1994Lynn TippettUndergraduate Student ResearchUndergraduate ResearchII/VI & Lanthanide Complexes
1992-1994Yueping LiM.S.Graduate Mentoring/AdvisingM. S. Thesis: Effective Core Potential Modeling of Group IVA-Group IVB Chemical Vapor Deposition
1993Karen Pierce-BeaverUndergraduate Student ResearchUndergraduate ResearchMetal-Sulfidos
1993Jefferey A. WigginsUndergraduate Student ResearchUndergraduate ResearchMetal-Sulfidos
1992Timara FaulknerUndergraduate Student ResearchUndergraduate ResearchMetal-Oxos
1992Stacy ToneyUndergraduate Student ResearchUndergraduate ResearchMetal-Oxos
1992Soon J. LimUndergraduate Student ResearchUndergraduate ResearchMetal-Oxos
 James MorseGraduate StudentGraduate ResearchModeling of CVD
toggle toggle Committees
Duration (YYYY - YYYY or Present)CommitteePositionClassification
2009Sevice CommitteeExternal AssessorUT-San Antonio M.S. Degree Program
2003-2006Graduate Affairs CommitteeChairDepartment of Chemistry, University of North Texas
2003-2004Search CommitteeMemberWelch Endowed Chair in Chemistry
2003"Spin Forbidden and Open-Shell Processes;" 226th ACS National Meeting, New York, NYymposium co-organizer 
20028th Electronic Computational Chemistry ConferenceOrganizing Committee 
2000-2002Chemistry Department NSF-REU ProgramCoordinatorUniversity of Memphis
1992-2002Departmental Graduate Studies Committee  
2001"Computational Organometallic Chemistry;" 222nd ACS National Meeting, Chicago, ILSymposium organizer 
2000Effective Core Potential Methods in Hartree-Fock and Density Functional Theory;" 220th ACS National Meeting, San FranciscoSymposium organizer 
199928th Southeast Theoretical Chemistry Association meetingCo-Organizer 
1996Symposium on Advances in Computational Inorganic ChemistrySession Chairman212th ACS National Meeting, Orlando, FL
1996Unity in Science DayLecturerMemphis City Schools, U of Memphis
1994-1995Search Committee Vice Provost for Research and the Graduate School, University of Memphis
1993-1995Faculty Research Grant Proposal Review BoardMemberUniversity of Memphis
1994wards CommitteeChairmanMemphis Section of the American Chemical Society
1994Selection Committee for 1994 National Undergraduate Research ConferenceFaculty Evaluator for "Works in Progress" SymposiumUniversity of Memphis
1991-1992Departmental Equipment Committee  
1991-1992Faculty Search Committee Analytical Chemistry
toggle toggle Honors and Recognitions
YearTitleHonoring Organization
2011George Vaughan Memorial Award (Travis Figg)UNT Chemistry
2011James J. and Ruth I. Spurlock Award (Glenn Morello)UNT Chemistry
2010George Vaughan Memorial Award (Bhaskar Chilukuri)UNT Chemistry
2010James J. and Ruth I. Spurlock Award (Aaron Pierpont)UNT Chemistry
2009Student Fellowships and Awards (Glenn Morello)George Vaughan Memorial Award
2008-2009Student Fellowships and Awards (Glenn Morello)CAS Graduate Research Fellowship
2007Student Fellowships and Awards (Adriana Dinescu)James J. and Ruth I. Spurlock Award
2007Student Fellowships and Awards (Adriana Dinescu)Graduate Council Dissertation Award
2007Student Fellowships and Awards (Tom Grimes)Ed and Julia Hodges Memorial Scholarship
2007-2009Decker ScholarUniversity of North Texas
2006Student Fellowships and Awards (Tom Grimes)George Vaughan Memorial Award
2006-2007Student Fellowships and Awards (Aaron Pierpont)Toulouse First-Year Doctoral Fellowship
2006Student Fellowships and Awards (Aaron Pierpont)George Vaughan Memorial Award
2004-2005Student Fellowships and Awards (Tom Grimes)Toulouse First-Year Doctoral Fellowship
2004Student Fellowships and Awards (Adriana DinescuGeorge Vaughan Memorial Award
2001Student Fellowships and Awards (Jun Deng)Women’s Research Forum: Outstanding Female Graduate Award (1st recipient)
2000-2003Student Fellowships and Awards (Christopher Taylor)Hackett Fellowship
2000Alumni Association Distinguished Research Award, University of Memphis
2000-2003Dunavant University ProfessorshipUniversity of Memphis
2000-2001Student Fellowships and Awards (Jun Deng)University of Memphis Society Fellowship
2000Student Fellowships and Awards (Tom Klinckman)DOE Student Travel Fellowship, Annual Meeting of Nobel Laureates in Lindau, Germany
2000-2002Student Fellowships and Awards (Steve Decker)NSERC (Canada) Postdoctoral Fellowship
2000-2004Student Fellowships and Awards (Christopher Taylor)Van Vleet Fellowship
1999Student Fellowships and Awards (Tom Klinckman)Los Alamos Seaborg Fellowship
1998Outstanding Paper Award, "Neural Networks in Inorganic Chemistry,"Sigma Xi, Memphis Chapter
1998College of Arts & Sciences Distinguished Research AwardUniversity of Memphis
1996-1997Student Fellowship Award (Mike Benson)Van Vleet Fellowship (UM)
1996Superior Performance in University ResearchUniversity of Memphis
1995Top Poster Presentation, Small Molecules IndabaSouth African Crystallographic Society, IUCr Commission on Small Molecules, Skukuza, South Africa
1995Superior Performance in University ResearchUniversity of Memphis
1995External Examiner for Ph. D. DissertationUniversity of Calgary, Department of Chemistry
1995Superior Performance in University ResearchUniversity of Memphis
1994Early Career Research AwardUniversity of Memphis
1994Awarded Early Tenure and Promotion to Associate Professor 
1994Student Fellowship Award (Mike Benson)Los Alamos Graduate Research Assistantship
1990Shell Foundation Fellowship for Top Fourth Year Graduate StudentUniversity of Florida
1983-1986Top Chemistry StudentPace University
1983-1986Top Chemistry Student at Pace UniversityPace University
1982-1986Four-Year, Full ScholarshipPace University
0000Kickoff Speaker for National Chemistry WeekArkansas State University
toggle toggle Professional Community Engagement
YearOrganizationRoleType of Service
2010"Fun With Metals in Chemistry, Biology and Material Science;" Emory UniversityInvited SeminarProfessional Organization
2010"Fun With Metals in Chemistry, Biology and Material Science;" University of Texas - ArlingtonInvited SeminarProfessional Organization
2010"Fun With Metals in Chemistry, Biology and Material Science;" Texas Christian UniversityInvited SeminarProfessional Organization
2010"Fun With Metals in Chemistry, Biology and Material Science;" Texas Lutheran UniversityInvited SeminarProfessional Organization
2010"Modeling of Transition Metal Chemistry in Catalysis and Material Science;" Eastman Chemical, Longview, TexasInvited SeminarProfessional Organization
2009"Rational Design of Organometallic Catalysts;" Gordon Conference on Organometallic Chemistry, Salve Regina U., Newport, R. I.Invited SeminarProfessional Organization
2009"Pd-Catalyzed Amination;" Southwest Theoretical Chemistry Association Meeting, HoustonInvited SeminarProfessional Organization
2009"Fun With Metals in Chemistry, Biology and Material Science;" Exxon R&D, Baytown-TexasInvited SeminarProfessional Organization
1996Unity in Science Day, Memphis City SchoolsLecturerUniversity of Memphis
1996Symposium on Advances in Computational Inorganic ChemistrySession Chairman212th ACS National Meeting, Orlando, FL
1995Vice Provost for Research and the Graduate SchoolSearch CommitteeUniversity of Memphis
1994Faculty Evaluator for "Works in Progress" Symposium, Selection CommitteeMemberUndergraduate Research Committee
1994Awards Committee, Memphis Section of the American Chemical SocietyChairProfessional Organization
1993-1995Departmental Graduate Studies CommitteeMemberProfessional Organization
1993-1995Faculty Research Grant Proposal Review Board, University of MemphisMemberProfessional Organization
1991-1992Faculty Search Committee, Analytical ChemistryMemberProfessional Organization
1991-1992Departmental Equipment CommitteeMemberProfessional Organization
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