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Exploring Ultrafast Photoinduced Charge Transfer: Excited-State Simulations of Valence and Core-Level Spectra of Transition Metal Complexes in Solution

EMSL Project ID


The overall goal of the project is to develop a detailed molecular-level understanding of ultrafast photoinduced charge transfer and recombination in light harvesting materials. Ultrafast spectroscopies with femtosecond time resolution are ideal experimental tools to study these phenomena. This proposal is a two-pronged effort involving two user facilities at LBNL and PNNL (i) ultrafast X-ray absorption (XA) experiments that are being conducted at beamlines 6.0.1 and 6.0.2 of the Advanced Light Source (ALS) User Facility at the Lawrence Berkeley National Laboratory (LBNL) and (ii) excited-state calculations using the supercomputing capabilities in the EMSL User Facility at PNNL to interpret our experimental X-ray data. In particular, the latter will be performed with the new and unique excited-state capabilities that have been developed recently within the NWChem computational chemistry suite. These combined experimental and theoretical studies will further our understanding of fundamental photochemical phenomena on charge transfer excited states and our ability to design new molecules and materials for controlling photochemical energy conversion.

Project Details

Project type
Large-Scale EMSL Research
Start Date
End Date


Principal Investigator

Munira Khalil
University of Washington

Team Members

Benjamin Van Kuiken
University of Washington

Niranjan Govind
Pacific Northwest National Laboratory