June 3, 2014

Alessio Petrone returns as a postdoc

Alessio visited the group as a graduate student over the winter. After stopping back in Naples just long enough to grab a Ph.D., he’s back as a postdoc. He’ll be continuing his work here on solvation and molecular dynamics.


May 23, 2014

Patrick Lestrange passed his 2nd year exam

Congratulations to Patrick for passing his second year exam! Patrick poked fun at the trials and tribulations encountered during his research project with a talk titled “The first pancake theory: Adventures in electronic structure”. The closed-door portion of the exam involved a research proposal on modeling transient X-ray absorption spectroscopy.


May 8, 2014

Joseph May graduated!

Congratulations to the now Dr. Joseph May who defended his Ph.D. dissertation titled “Theoretical Insight into the Manipulation of the Optical and Magnetic Properties of TM2+-doped II-VI Semiconductor Quantum Dots” on Tuesday. Joseph will be moving to Las Vegas shortly to teach high school chemistry and will be sorely missed.


April 14, 2014

Patrick’s first publication in the Li group now online

Congratulations to Patrick Lestrange, a second-year graduate student, on the acceptance of his paper titled “Density of States Guided Møller-Plesset Perturbation Theory” in the Journal of Chemical Theory and Computation. This paper describes a method designed to compute the correlation energy correction for large systems with high density of states, such as polymers and nanostructures. […]


April 1, 2014

Josh Goings awarded National Science Foundation Graduate Research Fellowship

Congratulations to Josh Goings, who has been awarded a 2014 National Science Foundation (NSF) Graduate Research Fellowship to support his Ph.D. work. Josh is a second year graduate student whose research involves the development of new post-SCF methods for large molecular systems.


March 27, 2014

Feizhi’s paper on calculating dynamical hyperpolarizabilities chosen for the JCP 2013 Editors’ Choice Collection

Feizhi Ding’s paper published early last year titled “An efficient method for calculating dynamical hyperpolarizabilities using real-time time-dependent density functional theory” was selected for the The Journal of Chemical Physics 2013 Editors’ Choice Collection. From the JCP’s website: The Editors at The Journal of Chemical Physics facilitate publication of the most innovative and influential articles […]


March 25, 2014

Two new papers with our collaborators now available online

Ongoing collaborative work with Professors Daniel R. Gamelin and David S. Ginger at the University of Washington have resulted in two new publications: “Direct Measurement of Acceptor Group Localization on Donor–Acceptor Polymers Using Resonant Auger Spectroscopy” and “Ferromagnetic excited-state Mn2+ dimers in Zn1−xMnxSe quantum dots observed by time-resolved magnetophotoluminescence“. In the first publication, Phu Nguyen […]


March 18, 2014

Bo’s paper on anisotropic dopant-carrier exchange interactions is now online

Bo Peng’s paper titled “Effects of Crystallographic and Shape Anisotropies on Dopant-Carrier Exchange Interactions in Magnetic Semiconductor Quantum Dots” is now available online in The Journal of Physical Chemistry C. This paper examines the role of nanocrystal shape and crystalline anisotropy on carrier-mediated magnetism in diluted magnetic semiconductor nanocrystals using density functional theory and analytical […]