August 16, 2013
Bo Peng’s paper, titled “A Guided Self-Consistent-Field Method for Excited State Wave Function Optimization: Applications to Ligand Field Transitions in Transition Metal Complexes”, was accepted into the Journal of Chemical Theory and Computation and is now available online. The paper describes a new method that uses an eigenspace update-and-following idea to improve the SCF method […]
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 […]
May 3, 2012
Joseph May and Ryan McMorris’ paper, “Ferromagnetism in p-Type Manganese-Doped ZnO Quantum Dots”, which describes how nitrogen dopants affect the magnetic ordering of manganese unpaired spins in zinc oxide quantum dots, was just accepted into the Journal of Physical Chemistry Letters. The “Just Accepted Manuscript” is available here.
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!