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)


07-31-2006

Electronic Structure and Quantum Conductance of Nanostructures, Young-Su Lee (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)