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Ross Larsen

Senior Scientist.- Theoretical Chemistry and Physics

Orcid ID

In 2009, Dr. Larsen joined the staff of NREL's Computational Science Center, where he uses electronic structure calculations and other theory and modeling to understand and predict properties of organic and disordered materials. This work combines electronic structure calculations and molecular modeling such as molecular dynamics to study the motion of electrons, holes and ions and to predict molecular morphology, all with the goal of understanding the interplay between molecular packing, electronic properties, and degradation of organic materials.

Research Interests

Electronic structure and dynamics in the condensed phase

Theory and modeling of organic photovoltaic devices

Breakdown of the Born-Oppenheimer approximation and algorithms for nonadiabatic mixed quantum/classical molecular dynamics simulation

Coupling of molecular electronic structure to electromagnetic fields.


Ph.D., Physics, Brown University

Sc.M., Physics, Brown University

B.S., Physics, University of Puget Sound

Featured Work

Computational Database for Active Layer Materials for Organic Photovoltaic Solar Cells,  Publicly accessible database of computed electronic properties for organic electronic materials

Simple Extrapolation Method To Predict the Electronic Structure of Conjugated Polymers from Calculations on OligomersJ. Phys. Chem. C (2016)

Relationship between Molecular Structure and Electron Transfer in a Polymeric Nitroxyl-Radical Energy Storage MaterialJ. Phys. Chem. C (2014)

Beyond PCBM: Understanding the Photovoltaic Performance of Blends of Indene-C60 Multiadducts with Poly(3-hexylthiophene)Adv. Func. Mat. (2012)

Photoinduced Degradation of Polymer and Polymer–Fullerene Active Layers: Experiment and TheoryAdv. Func. Mat. (2010)

Does the Hydrated Electron Occupy a Cavity?Science (2010)