Bachelor of Science (B.S.)
Mathematics and Chemistry
Morehouse College
1995
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Faculty
Faculty
John A.W. Harkless, Ph.D.
Associate Professor of Chemistry
Department/Office
- Chemistry
School/College
- College of Arts & Sciences
Biography
John A.W. Harkless, Ph.D. is an award-winning associate professor of chemistry at Howard University. He actively pursues research in quantum mechanics using high-accuracy computational techniques learned from his graduate studies at the University of California, Berkeley. He was inducted to Phi Beta Kappa at Morehouse College in 1993, before earning a Bachelor or Science degree in Mathematics and Chemistry in 1995.
Throughout his academic career, Harkless has balanced academic research with combining instruction and advocacy in STEM and minority education. This is strongly influenced by a belief in education as a public good, as evidenced by his upbringing in Mississippi.
Harkless has over a decade of experience in developing, implementing, and evaluating diverse student populations in the rigors of chemical sciences. This experience confers the practical ability to infuse the human element in STEM, so that all may have a personal understanding of the phenomena of the universe.
As a speaker, he provides unique insights into science and society, generational differences in the classroom and workplace, the use of social media technologies in both formal and informal instructional settings, and the power of storytelling to captivate audiences, build communities, and catalyze collaborative problem-solving.
Youtube Channel
http://www.youtube.com/johnharkless
Education & Expertise
Education
Doctor of Philosophy (Ph.D.)
Theoretical Chemistry
University of California, Berkeley
2001
Expertise
Chemistry
Computational Methods in Chemistry
Physical Organic Chemistry
Academics
Academics
General Chemistry
Physical Chemistry
Computational Methods
Research
Research
Specialty
In addition to applying the standard array of computational quantum chemistry methods to chemical problems, I also focus on chemical education and science communication as a broader area of interest.Funding
Co-Principal Investigator: Research equipment grant. An internal research initiation grant, co- authored with a colleague in Mathematics. The purpose of the grant was to create an in- house resource for computational science within the College of Arts and Sciences at Howard University. Spring 2015
NSF Partnership for Reduced-Dimensional Materials (PRDM), Participant. A Multi-institution, multi-researcher grant between Cornell, Howard, and Gallaudet Universities and Prince George’s Community College to collaboratively model, design and fabricate materials at the molecular and nano scales with novel properties. Fall 2012.
Accomplishments
Accomplishments
Massachusetts Institute of Technology Martin Luther King visiting Professor of Chemistry, 2009-2010
Henry C. McBay Outstanding Teacher Award, NOBCChE, 2007
NIST/NRC Postdoctoral Researcher, 2001-2002
Publications and Presentations
Publications and Presentations
Visiting Faculty Mentors as a Component of an NSF-REU Program
Visiting Faculty Mentors as a Component of an NSF-REU Program
The Visiting Faculty Mentor initiative seeks to build sustainable, long-term relationships with minority-serving institutions and primarily undergraduate institutions where cultures and points of view can differ greatly from those at comprehensive doctoral universities.
Prediction of excited state energies for molecular nitrogen using quantum Monte Carlo methods
Prediction of excited state energies for molecular nitrogen using quantum Monte Carlo methods
Using the quantum Monte Carlo (QMC) method, we estimated electronic excitation energies for four low-lying Frank–Condon states of dinitrogen. QMC trial function forms were examined, with single and multideterminant wave functions derived from configuration interaction (CI) and complete active space self-consistent field theory (CASSCF) calculations.
Bond Dissocation and Conformational Energetics of Tetrasulfur
Bond Dissocation and Conformational Energetics of Tetrasulfur: A Quantum Monte Carlo Study
Variational Monte Carlo (VMC) and fixed-node diffusion Monte Carlo (DMC) calculations are performed for S4. The effect of single- and multireference trial functions, as well as choice of orbitals, is investigated for its effect on the quality of the Monte Carlo estimates. Estimates of symmetric (two S2 molecules) and asymmetric (S atom and S3 molecule) bond dissociation are reported. The conformational change of S4 from C2v to D2h defines a double-well potential and is also estimated. Multireference DMC with natural orbitals (DMC/NO) estimates the energy of the conformational change as 1.20(20) kcal/mol; the dissociation of the long S−S single bond is estimated at 21.1(1.3) kcal/mol, and the asymmetric bond energy is estimated as 53.2(2.4) kcal/mol. An estimate of the total atomization energy using multireference DMC/NO gives a value of 219.5(2.2) kcal/mol. The relative quality of result and implications for simplified trial function design are discussed.