Research:

• rctb6.ps, a postscript version of a recent review article by Rob Coalson and myself on numerical and theoretical methods for solving the Poisson and Poisson-Boltzmann equations of electrostatics. An html version is here: rctb6. This was generated with the package latex2html.
• A paper for the 1997 Sanibel Symposium on multigrid methods for solving the Kohn-Sham equations and the Poisson-Boltzmann equation: san97.ps (The tables and figures are not presently attached. The paper is published in Intl. J. Quant. Chem. v. 65, p. 477 (1997)),
• klatte.ps, a postscript Ph.D. thesis on computer simulations of liquid chromatographic interfaces by Dr. Steven Klatte. A plot of the density profiles across a chromatographic interphase is shown here. The tethered C18 chain segment density is in red on the two sides. The methanol density is in black and the water density is in green. This figure is for a 50:50 (volume) mixture of water and methanol. The bottom axis is in Angstroms.
• The postscript Ph.D. thesis of Dr. Mike Merrick merrick.ps on multigrid methods for large scale Poisson problems.
• A paper developing a new method for high order multigrid mesh refinement calculations ce.ps or in PDF format ce.pdf or HTML ce.html. See a typical composite mesh here.
• An html talk on multigrid methods in quantum chemistry here.
• A paper describing fundamentals of multigrid methods for electrostatics and electronic structure here (postscript). This paper appears in the AIP Conference Proceedings, ``Simulation and Theory of Electrostatic Interactions in Solution,'' edited by L. R. Pratt and G. Hummer, 1999.
• A contour plot of the positive counterion density around a model negatively charged protein in a negatively charged silica pore is shown here protein. A 3d color image of the same charge density is in protein1.
• Tutorial on basics of DFT methods for electronic structure presented in a Molecular Modeling course at UC here.
• Tutorial on basics of continuum dielectric models presented in a Molecular Modeling course at UC here.
• Notes on the use of the Widom expression for chemical potentials to understand textbook solution phase mixture formulas. here.
• Paper describing "Efficient real-space solution of the Kohn-Sham equations with multiscale techniques," html, postscript.
• Talk presented at the Multiscale Computational Methods in Chemistry and Biology Conference, 2000, Eilat, Israel. Eilat.
• Paper in press, proceedings of Eilat NATO conference on Multiscale Computational Methods in Chemistry and Biology. Eilat paper.
• Review article on Real-Space Mesh Techniques in Density Functional Theory. Rev. Mod. Phys. HTML and PS. and pdf.
• Talk on multigrid methods in density functional theory mg.pdf
• Paper on polyelectrolyte simulations poly
• Book chapter on quantum effects in free energy calculations qmfe
• Paper on ion transit pathways in ClC chloride channels transpath
• Paper on hydrophobic effect in liquid chromatography HP effect
• Paper on phase equilibrium calculations in fluid mixtures mixture free energy
• 2003 talk on multigrid methods for electronic structure with applications to transport in molecular electronics/nanodevices multigrid ES 03
• 2005 talk on multigrid methods for electronic structure with applications to transport in molecular electronics/nanodevices multigrid ES 05
• Paper draft on multiscale methods for electronic structure 05 multigrid paper draft
• Paper draft on real-space method for electronic transport throuch molecular devices transport paper draft
• Submitted paper on searching for ion transit pathways through protein channels TransPath paper
• Talk for Telluride workshop on ion channels, 2005 Channels talk 2005
• Talk for Telluride workshop on ion channels, 2006 Channels talk 2006