John Weare

Education

B.S. - Harvey Mudd College (1962)

Ph.D. - Johns Hopkins University (1968)

Awards and Academic Honors

Coming soon!

Primary Research Area

• PAE
• Physical Chemistry
• Physical/Analytical Chemistry
• Theoretical & Computational Chemistry

Interdisciplinary Interests

Coming soon!

Selected Publications

1. The Role of the Putative Catalytic Base in the Phosphoryl Transfer Reaction in a Protein Kinase: First Principles Calculations, With M Valiev, J.H. Adams, R. Kawai. Journal of The American Chemical Society (in press).

2. Parallel implementation of the projector augmented plane wave method for charged systems. With E.J. Bylaska, M. Kawai. Journal of Computational Physics and Computer Physics Communications, 14, 11-28, (2002). (2002)

3. Ab Initio Molecular Dynamics Simulations of Aluminium Ion Solvation in Water Clusters. With M.I. Lubin and E.J. Bylaska. Chem Phys Lett. 322, 447 (2000). (2000)

4. Accurate Prediction of the Thermodynamic Properties of Fluids in the System H2O-CO2-CH4-N-2 up to 2000 K and 100 kbar from a Corresponding States/one Fluid Equation of State. With Z.H. Duan and N. Moller. Geochim. Cosmochim. Ac. 64, 1069 (2000). (2000)

5. From Small to Large Behavior: The Transition from the Aromatic to the Peierls Regime in Carbon Rings. With E.J. Bylaska and R. Kawai. J Chem Phys. 113, 6096 (2000). (2000)

6. Software abstractions and computational issues in parallel structured adaptive mesh methods for electronic structure calculations. With S.R. Kohn, M.E.G. Ong, S.B. Baden. Ima Volumes In Mathematics And Its Application. 117, 75-95 (2000). (2000)

7. The projector-augmented plane wave method applied to molecular bonding. With M. Valiev. Journal of Physical Chemistry A, 103:49, 10588-601 (1999). (1999)