Centers and Institutes   |
Understanding biophysical and atmospheric processes through the use of first principles based simulations.
Mundy, C. J., and I. F. Kuo, "First-Principles Approaches to the Structure and Reactivity of Atmospherically Relevant Aqueous Interfaces," Chem. Rev. 106, 1282 (2006).
Kuo, I. F., C. J. Mundy, B. L. Eggimann, M. J. McGrath, J. I. Siepmann, B. Chen, J. Vieceli, and D. J. Tobias, "Structure and Dynamics of the Aqueous Liquid-Vapor Interface: A Comprehensive Particle Based Simulation Study," J. Phys. Chem. B 110, 3738 (2006).
McGrath, M. J., I. J. Siepmann, I. F. Kuo, C. J. Mundy, J. VandeVondele, J. Hutter, F. Mohamed, and M. Krack, "Simulating Fluid Phase Equilibria of Water from First Principles," J. Phys. Chem. A 110, 646 (2006).
Kuo, I. F., and C. J. Mundy, "An Ab Initio Molecular Dynamics Study of the Aqueous Liquid-Vapor Interface," Science 303, 658-660 (2004).
Kuo, I. F., C. J. Mundy, M. J. McGrath, J. I. Siepmann, J. VandeVondele, M. Sprik, J. Hutter, B. Chen, M. L. Klein, F. Mohammed, M. Krack, and M. Parrinello, "Liquid Water from First Principles: Investigation of Different Sampling Approaches," J. Phys. Chem. B 108, 12990-12998 (2004).