April 25, 2013
Congratulations, Joseph! Joseph is one of five recipients of the Chemical Computing Group (CCG) and the American Chemical Society’s (ACS) Division of Computers in Chemistry (COMP) Excellence Award for the Fall 2013 ACS National Meeting in Indiana. Joseph will receive financial support to present his poster titled, Theoretical investigation of ion diffusion pathways in II-VI […]
March 19, 2013
Josh Goings’ first paper since joining the group (and first paper ever!) was just accepted for publication in Advances in Quantum Chemistry. The paper is titled “Accelerating Wavefunction Optimization using Quasi-Newton DIIS” and presents a new method for wavefunction optimization that incorporates the direct inversion in the iterative subspace algorithm.
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 […]
March 12, 2013
Congratulations to the newly-minted Dr. Sean Fischer who successfully defended his Ph.D. dissertation titled “Hopping Around: Development of Methods for the Simulation of Non-Adiabatic Dynamics in Large Molecular Systems”. Sean will continue his work for the next quarter as a postdoctoral researcher in the group.
March 7, 2013
Congratulations to Bo Peng and Jeremy Lehner for passing the departmental second-year exam. Bo presented his work on anisotropic exchange splittings in transition-metal-doped II-VI semiconducting nanocrystals. Jeremy presented his work on geometry optimization, discussing a modification to the rational function optimization for transition state optimizations.
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” […]
February 8, 2013
The Li group welcomes three new graduate students to the group: Joshua Goings, Patrick Lestrange, and David Lingerfelt. Josh comes to us from a land not so far away: Seattle Pacific University. Josh has a Bachelor of Science degree in Chemistry as well as in Biochemistry with a minor in biology. Patrick traveled a greater […]
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 […]