Welcome to our newest group member: Fangchun Liang! Fangchun is a first-year graduate student joining us from Peking University.
Glad to have you aboard, Fangchun!
Welcome, Andy!
Welcome to the newest group member: Andrew Durden. Andy is a first year graduate student, joining us from Eastern Michigan University. He spent last summer in our lab studying electronic excitations in metal clusters, and we’re very glad he decided to make it official. Welcome, Andy!
Recombination Dynamics of Defective SiNCs in RSC Chem. Sci.
Check out Wei-Tao’s new paper in Chem. Sci. It describes an ab initio molecular dynamics (AIMD) study of non-radiative recombination in silicon nanoparticles (up to 1.7 nm) with dangling bond defects on their surfaces. These mark the first AIMD studies of semiconductor nanomaterials carried out using a multireference description of the electronic structure capable of accurately modeling the PES in the neighborhood of conical intersections involving the electronic ground state.
Also, congrats to Wei-Tao on his first first-author paper in the Levine group!
ACTC Highlight in JPC
Ben’s talk at July’s American Conference on Theoretical Chemistry has described in a highlight article in JPC. Many thanks to Zach Goldsmith of the Hammes-Schiffer group at UIUC for writing the highlight!
Thanks to AFOSR!
Many thanks to the Molecular Dynamics and Theoretical Chemistry program at AFOSR for supporting our work modeling the dynamics of chemical reaction at energies near the ionization potential!
CISNO Gradients in JCP
Check out our recent paper with Ed Hohenstein reporting analytic gradients for the CISNO-CASCI method. CISNO is an efficient, well-behaved, and size-intensive alternative to SA-CASSCF for modeling nonadiabatic dynamics near conical intersections.
JPCL Perspective on Defect-Induced Conical Intersections
Want to connect the structure of a material to its propensity for non-radiative decay? Check out our new Perspective in JPC Letters, which describes the steps we’ve taken towards using conical intersections to do just that.
Spin Purification for Determinantal CI
Check out Scott’s newest paper, published today in JCTC! We test five different approaches to ensuring convergence of determinantal CI calculations to roots of desired spin. Several methods work quite well.
Congrats (almost) Dr. Fales!
Congratulations to Scott, who successfully defended his thesis yesterday!
He’ll be leaving our science team to join the group of Todd J. Martinez at Stanford as a postdoctoral researcher in a few weeks.
Formation of H3+ in a Strong Laser Field
Check out our most recent collaborative effort with the Dantus group, published in Scientific Reports. This paper describes a combined experimental and theoretical study of the mechanisms of H3+ formation from methanol in a strong laser field. Two different mechanisms were observed in AIMD simulations at the full-valence CAS level (carried out by Muath using Scott’s GPU-accelerated CAS code).
Also check out this awesome video on this work, created by Dantus-group undergraduate Patrick Pawlaczyk.
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