Tag: dynamics

March 15, 2013

Two new fullerene-related publications now available online!

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 year now online

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

Three new publications now available online!

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’s paper on bridge-mediated electron transfer mechanisms is now available

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

Farewell, Wenkel

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 […]