User Projects


About

The Molecular Foundry is a Department of Energy user facility which enables scientists from a wide range of fields to engage in multidisciplinary nanoscience. Within the Foundry, staff scientists in the Theory Facility collaborate with selected users on specific proposals.

Areas of Expertise

For more information on active research areas within the Theory Facility please visit our research page.

Information on Becoming a User

Check the Molecular Foundry website for more information on access to the Foundry, including information for foreign visitors, or for information about submitting a proposal.

Active User Projects

Electronic Structure of Nanostructured Transition Metal Oxides for Energy Applications
  • Project lead: Craig Fennie
  • Assigned scientist: Jeff Neaton
Stretching optically active polyfluorenes as a route to improving material functionality
  • Project lead: Feng Liu
  • Assigned scientist: Jeff Neaton
Nonequilibrium electron transport in graphene nanoribbon junctions
  • Project lead: Chee Gan
  • Assigned scientist: Jeff Neaton
Impact of edge roughness on the conductance of graphene nanoribbons
  • Project lead: Eric Heller
  • Assigned scientist: Jeff Neaton
First-principles design of Nanotube-based chemical and bio-sensors
  • Project lead: Amitesh Maiti
  • Assigned scientist: Jeff Neaton
Assembly of Anisotropic Particles and their Interaction with Soft Interfaces
  • Project lead: Stefan Bon
  • Assigned scientist: Steve Whitelam
Theoretical investigation of anomalous enhancement of permittivity by stabilizing a ferroelectic material at its negative permittivity state
  • Project lead: Sayeef Salahuddin
  • Assigned scientist: Jeff Neaton
Efficient Sampling of the Aggregation of Membrane Proteins in a Lipid Bilayer
  • Project lead: Berend Smit
  • Assigned scientist: Steve Whitelam
Transport through Single Molecule Junctions: Towards Creating a Rectifier
  • Project lead: Latha Venkataraman
  • Assigned scientist: Jeff Neaton
Bonding at the organic/metal interface: adenine on Cu(110) studied by NEXAFS
  • Project lead: Paolo Umari
  • Assigned scientist: David Prendergast
Multiphysics Approach to Carbon Nanotube Arrays for Nanophotonics Applications
  • Project lead: Xiulin Ruan
  • Assigned scientist: Jeff Neaton
Berkeley Lab EFRC on CO_2 sequestration: statistical mechanics and dynamics of carbonate formation
  • Project lead: Steve Whitelam
  • Assigned scientist: Steve Whitelam
Dynamics of nucleation and growth of molecular random tilings
  • Project lead: Juan Garrahan
  • Assigned scientist: Steve Whitelam
The interaction between enantioselective modifiers and solvent molecules at the water-Cu{110} interface
  • Project lead: Georg Held
  • Assigned scientist: David Prendergast
Electronic Structure of Graphene that Exhibits pi* Resonance Splitting and an Interlayer State in Polarized NEXAFS Spectra
  • Project lead: Gennadi Bersuker
  • Assigned scientist: David Prendergast
First principles studies of CO2 separation in metal-organic frameworks
  • Project lead: Berend Smit
  • Assigned scientist: Jeff Neaton
Informing coarse-grained approaches with electronic structure for assembly and function of large-area nanorod-based photovoltaics
  • Project lead: Phillip Geissler
  • Assigned scientist: Jeff Neaton
Exploring nanoscale electron and ion transport in rare-earth phosphate fuel cell materials
  • Project lead: Lutgard C. De Jonghe
  • Assigned scientist: Jeff Neaton
Dispersion interactions and metal-organic interfaces
  • Project lead: Valentino Cooper
  • Assigned scientist: Jeff Neaton
Simulation of X-ray adsorption spectra at the water-semiconductor interface
  • Project lead: Tadashi Ogitsu
  • Assigned scientist: David Prendergast
Exploring Light-Harvesting and Charge Dynamics in Single-Molecule Heterojunctions
  • Project lead: Jeffrey Neaton
  • Assigned scientist: Jeff Neaton
Quasiparticle Level Alignment at Covalently-Bonded Metal-Organic Interfaces
  • Project lead: Stanimir Bonev
  • Assigned scientist: Jeff Neaton
Using x-ray absorption to revealing phase transitions in materials at extreme conditions
  • Project lead: Stanimir Bonev
  • Assigned scientist: David Prendergast

Completed User Projects (2011)

Quasiparticle Level Alignment at Covalently-Bonded Metal-Organic Interfaces
  • Project lead: Stanimir Bonev
  • Assigned scientist: Jeff Neaton
The importance of reversibility in self-assembly processes: quantifying the optimal "weakness" of inter-component forces
  • Project lead: Robert Jack
  • Assigned scientist: Steve Whitelam
Understanding metal/organic interfaces using many-body perturbation theory
  • Project lead: Leeor Kronik
  • Assigned scientist: Jeff Neaton
Vibrational Dynamics and Raman Spectra of Semiconductor Nanostructures
  • Project lead: James Chelikowsky
  • Assigned scientist: Jeff Neaton
Real-Time Simulation of Nanometallic Catalysts
  • Project lead: John Rehr
  • Assigned scientist: David Prendergast
Web-Based Simulation Tools for Computational Nanoscience
  • Project lead: Jeffrey Neaton
  • Assigned scientist: Jeff Neaton

Completed User Projects (2010)

Electron and spin transport in graphene nanoribbons and nanoconstrictions
  • Project lead: Young-Woo Son
  • Assigned scientist: Jeff Neaton
Studies of spin and charge order in low-dimensional organic materials
  • Project lead: Joel Moore
  • Assigned scientist: Jeff Neaton
Electronic Structure of Multiferroics
  • Project lead: Nicola Spaldin
  • Assigned scientist: Jeff Neaton
First principles explorations of photovoltaic InN nanostructures
  • Project lead: Giancarlo Cicero
  • Assigned scientist: David Prendergast
Amine-Au bond: electronic states and charge transfer.
  • Project lead: Alberto Morgante
  • Assigned scientist: Jeff Neaton
Ultra-fast excitation dynamics in free-standing gold nano-foils
  • Project lead: Tadashi Ogitsu
  • Assigned scientist: David Prendergast
Insights into Organic Photovoltaics from Single-Molecule Junctions
  • Project lead: Jeffrey Neaton
  • Assigned scientist: Jeff Neaton
Experimental and Theoretical Soft-X-ray Spectroscopic Investigation of Carbon-Based Energy-Storage Systems
  • Project lead: Jinghua Guo
  • Assigned scientist: David Prendergast
Systematic Design and Engineering of Organic Molecules
  • Project lead: Vivek Subramanian
  • Assigned scientist: Jeff Neaton
Continued Investigation of the X-ray Spectroscopy of Hydrated Biological Nanostructures
  • Project lead: Richard Saykally
  • Assigned scientist: David Prendergast
Predicting X-ray absorption spectra of CdSe surfaces with organic surfactants from first principles
  • Project lead: Jeffrey Grossman
  • Assigned scientist: David Prendergast
Calculation of Proton Transport in Nanoscale Grain Boundaries of Fuel Cell Electrolytes
  • Project lead: Lutgard C. De Jonghe
  • Assigned scientist: Jeff Neaton
Analytic models of peptoid self-assembly
  • Project lead: Ken Dill
  • Assigned scientist: Steve Whitelam

Completed User Projects (2009)

Validation of quantum transport methodology in nanoscale and molecular devices
  • Project lead: Jerry Bernholc
  • Assigned scientist: Jeff Neaton
Theoretical modeling of a carbon nanotube hetero-junction and comparison with experiments
  • Project lead: James Hone
  • Assigned scientist: Jeff Neaton
Conductance of Pyridine Linked Single Molecule Junctions
  • Project lead: Latha Venkataraman
  • Assigned scientist: Jeff Neaton

Completed User Projects (2008)

The effects of pressure on the vibrational properties of carbon nanotubes from Raman
  • Project lead: Peter Y. Yu
  • Assigned scientist: Jeff Neaton
Development of methods and software for accurate large-scale dynamical simulations of nanostructures.
  • Project lead: Sandro Scandolo
  • Assigned scientist: Jeff Neaton
Engineering the optical properties of polyfluorenes through mechanical manipulation.
  • Project lead: Feng Liu
  • Assigned scientist: Jeff Neaton
X-ray spectroscopy of biological nanostructures
  • Project lead: Richard Saykally
  • Assigned scientist: David Prendergast

Completed User Projects (2007)

First-principles methods for spin-polarized transport in magnetic nanojunctions
  • Project lead: James Chelikowsky
Tuning magnetic properties of nanostructured epitaxial SrRuO3 films with strain
  • Project lead: Karin Rabe
Conductance of Amine Linked Single Molecule Junctions
  • Project lead: Mark S. Hybertsen

Completed User Projects (2006)

Theory of Quantum Transport in Nanoscale and Molecular Devices
  • Project lead: Jerry Bernholc
Excited-State Properties and Dynamics of Nanostructures in Solution
  • Project lead: Roberto Car
Aromatic Molecular States at Metal Surfaces
  • Project lead: Mark Hybertsen
Level alignmentand negative differential resistance in silicon-based molecular electronics
  • Project lead: Efthimios Kaxiras