John Harkless

John Harkless

Associate Professor of Chemistry, Howard University

Visiting Professor 2009-2010

Hosted by Prof. Troy Van Voorhis, Chemistry Department Colleagues, Department of Chemical Engineering

Ray O’Neil, Jr. John Harkless is an Associate Professor of Chemistry at Howard University


John Harkless is an Associate Professor of Chemistry at Howard University and is an active member of the National Organization for the Professional Advancement of Black Chemists and Chemical Engineers (NOBCCHE), having served as Vice President.

His research focuses on applying and developing quantum Monte Carlo (AMC) methods for use in computational studies of the electronic structure of difficult systems.

Prof. Harkless earned an SB in Chemistry and Mathematics from Morehouse College in 1995 and a Ph.D in Theoretical Chemistry from the University of California at Berkeley. He completed postdoctoral research as a National Research Council Postdoctoral Researcher in the Computational Chemistry Group at the National Institute of Standards and Technology (NIST). Before being appointed as an MLK Visiting Professor, he was a Visiting Associate Professor of Chemistry at Louisiana State University.

At MIT, Prof. Troy Van Voorhis served as his host in the Chemistry Department, where Prof. Harkless continued research in molecular quantum mechanics. He also worked with colleagues in the Department of Chemical Engineering in the recruitment and mentoring of underrepresented minorities, while establishing a local chapter of NOBCCHE.


2. Enaminones 10. Molecular modeling aspects of the 5-methylcyclohexenone derivatives.
  Gibson A, Harkless J, Alexander M, Scott KR.
  Bioorg Med Chem. 2009 Jul 15;17(14):5342-6. doi: 10.1016/j.bmc.2009.03.068. Epub 2009 Apr 11.
  PMID: 19559624 [PubMed - indexed for MEDLINE]
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3. Introduction to the William A. Lester, Jr., Festschrift.
  Aspuru-Guzik A, Harkless JA.
  J Phys Chem A. 2008 Mar 13;112(10):1965-80. doi: 10.1021/jp801183j. No abstract available.
  PMID: 18321060 [PubMed]
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4. Bond dissocation and conformational energetics of tetrasulfur: a quantum Monte Carlo study.
  Harkless JA, Francisco JS.
  J Phys Chem A. 2008 Mar 13;112(10):2088-92. doi: 10.1021/jp076376h. Epub 2008 Jan 25.
  PMID: 18217731 [PubMed]
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5. Coupled-cluster study of the electronic structure and energetics of tetrasulfur, S4.
  Matus MH, Dixon DA, Peterson KA, Harkless JA, Francisco JS.
  J Chem Phys. 2007 Nov 7;127(17):174305.
  PMID: 17994816 [PubMed]
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. Enaminones 11. An examination of some ethyl ester enaminone derivatives as anticonvulsant agents.
  Alexander MS, Scott KR, Harkless J, Butcher RJ, Jackson-Ayotunde PL.
  Bioorg Med Chem. 2013 Jun 1;21(11):3272-9. doi: 10.1016/j.bmc.2013.03.036. Epub 2013 Mar 30.
  PMID: 23602623 [PubMed - indexed for MEDLINE]
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