News
Category: Publications
August 16, 2013
Bo’s paper on a guided SCF method for excited state wave function optimizations is now online
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’s paper on accelerating wave function optimizations just accepted
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
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 […]
May 3, 2012
Joseph’s paper on ferromagnetism in p-type Mn:ZnO quantum dots was accepted
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’s paper on Auger de-excitation in quantum dots accepted
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.