July 1, 2013
The Li group welcomes Katherine Lacy and Winston Wright to the lab. Katherine joins us from Willamette University in Salem, Oregon where she is a junior in the mathematics department with a minor in chemistry. Katherine joins the group as part of the Amgen Scholars Summer Research Program in Science and Biotechnology. The program “provides […]
March 15, 2013
The group’s productive start to the new year continues: two new publications have now been accepted! Feizhi Ding was part of a collaborative work with Alex K.-Y. Jen’s group at the University of Washington that resulted in a publication titled “Solution-Processible Highly Conducting Fullerenes” in Advanced Materials. Feizhi provided DFT calculations to probe detailed information […]
February 13, 2013
The group’s first publication of the new year is now available online. Feizhi Ding was part of a collaborative work with Ben Van Kuiken of the Khalil group and Bruce Eichinger at the University of Washington that resulted in a publication titled “An efficient method for calculating dynamical hyperpolarizabilities using real-time time-dependent density functional theory” […]
September 25, 2012
The result of a productive summer: three new publications now available online! Joseph May and Jeremy Lehner’s paper, titled “Transition State Search Using a Guided Direct Inversion in the Iterative Subspace Method,” was just published in the Journal of Chemical Theory and Computation. This paper presents a hybrid geometry optimization method for locating transition states […]
July 31, 2012
Feizhi Ding and Craig Chapman’s paper, titled “Mechanisms of bridge-mediated electron transfer: A TDDFT electronic dynamics study,” was just published in the Journal of Chemical Physics. This paper presents the results of using full Ehrenfest dynamics with nuclear motion to probe the dynamics of electron transfer in a donor-bridge-acceptor polyene dye scaffold. The paper is […]
June 1, 2012
Today, the Li group says farewell to Dr. Wenkel Liang, who successfully defended his Ph.D. dissertation titled “From Geometry Optimization to Time Dependent Molecular Structure Modeling: Method Developments, ab initio Theory and Applications” last month. Wenkel joined the research group in 2004 and has worked on numerous application and development projects resulting in 18 publications […]
April 11, 2012
Bo Peng’s paper, “Theoretical Evaluation of Spin-Dependent Auger De-Excitation in Mn2+-Doped Semiconductor Nanocrystals,” which describes Auger de-excitation process in Mn2+-doped CdS quantum dots, was just accepted into the Journal of Physical Chemistry C. The “Just Accepted Manuscript” is available here.
January 25, 2012
Wenkel Liang’s paper, “Modeling Ultrafast Solvated Electronic Dynamics Using Time-Dependent Density Functional Theory and Polarizable Continuum Model,” was accepted for publication in the Journal of Physical Chemistry A. This is the group’s first publication of 2012!