Articles | Proceedings | Theses | Other
01-07-2009
First-Principles Transition-Metal Catalysis: Efficient and Accurate Approaches for Studying Enzymatic Systems, Heather J Kulik (PhD)
04-23-2009
Molecular-Scale Devices from First Principles, Nicholas E. Singh-Miller (PhD)
09-20-2007
Towards First-principles Electrochemistry, Ismaila Dabo (PhD)
07-27-2007
Exploring kinetics and thermodynamics in fast-ion conductors and hydrogen-storage materials using ab-initio molecular dynamics, Brandon Wood (PhD)
05-2007
Dielectric Response and Interactions in Low-dimensional Carbon Materials from First Principles Calculations, Boris Kozinsky (PhD)
06-08-2006
Aqueous systems from first-principles: structure, dynamics and electron-transfer reactions, Patrick H.-L. Sit (PhD)
06-2005
Structural, vibrational and thermodynamic properties of carbon allotropes from first-principles: diamond, graphite, and nanotubes, Nicolas Mounet (MSc)
04-1996
Ab-initio Molecular Dynamics for Metallic Systems, Nicola Marzari (PhD)