Tag: solvent

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 […]

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 […]

January 25, 2012

Wenkel’s paper on ultrafast solvated electronic dynamics was accepted as the group’s first publication of 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!