Computational Discovery of Next-Generation Materials and Chemicals
On Wednesday, April 19, Dr. Santiso received the Young Faculty Research Award from the NCSU chapter of Sigma Xi. Sigma Xi, The Scientific Research Society, is a non-profit honor society dedicated to research excellence. The award recognizes “early career faculty Continue reading Dr. Santiso receives Sigma Xi Young Faculty Research Award
Our article “On the Connection Between Monotonic Taste Behavior and Molecular Conformation in Solution: The Case of Rebaudioside-A” has been selected as a Journal of Chemical Physics Editors’ Choice article for 2016. Rebaudioside-A (Reb-A), a zero-calorie sweetener extracted from the leaves Continue reading Paper on Rebaudioside-A is JCP Editor’s Choice for 2016
“Introduction to Scientific and Technical Computing” is a practical textbook covering the information needed for scientists and engineers interested in scientific computing. The book covers the basics of Unix-based operating systems, bash scripting, debugging with gdb, using git for version Continue reading Scientific and Technical Computing Textbook Available Now
An article discussing the effect of adsorption/confinement on chemical reactions and activated processes is available in the Feb. 2014 issue of Molecular Simulation. The paper can be accessed here.
“On the Calculation of Solid-Fluid Contact Angles from Molecular Dynamics”, was just published online on the special issue of Entropy on molecular dynamics simulation. The article is available online here (open access).