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.
Welcome, Dmitry!
Welcome to Dmitry Fedorov, who joins our group as a postdoctoral researcher! Dmitry earned his Ph.D. working with Sergey Varganov at University of Nevada, Reno, where he implemented ab initio multiple spawning dynamics with spin-orbit coupling.
Ben Promoted to Associate Prof. with Tenure
Effective tomorrow, July 1, I (Ben) will be an associate professor with tenure. Many thanks to all of my friends and colleagues at MSU and elsewhere.
An especially big thanks to the students whose hard work and creative problem solving were responsible for the science our team has done over the last six years.
And another especially big thanks to Carol and Mark for their support and patience.
Welcome, Fardowsa!
Fardowsa Omar, a recently graduated high school student form East Lansing, MI, will be working with us this summer. Fardowsa, who is part of Project SEED, will be investigating the relationship between structure and absorption spectrum in cyanine dyes. Welcome Fardowsa!
Levine Research Group at Stony Brook University 
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