Xingpin’s ehyd XAS paper in JACS!
Xingpin’s paper on the X-ray absorption spectrum of the hydrated electron has just been published in JACS! Read it here: doi.org/10.1021/jacs.2c07572
Author: William James Glover
Xiao and Alexander’s polarizable embedding paper published
Xiao and Alexander’s paper on polarizable embedding methods for describing conical intersections in solution is now published in JCTC: doi.org/10.1021/acs.jctc.2c00662. Congrats to them both!
New postdoc position
Applications are invited for a postdoctoral researcher position in our group to develop polarizable embedding methodology to simulate photoexcited charge-transfer reactions in multichromophoric systems. See the attached flyer for more Continue Reading →
Several new grants funded!
The new year brings some good news! Our group was just awarded the following grants, starting this year: National Science Foundation of China General Grant National Science Foundation of China Continue Reading →
Zhuofan’s FlexiBLE papers published
Zhuofan’s papers on our new FlexiBLE QM/MM method were just published in J. Chem. Phys. FlexiBLE solves the boundary issue in QM/MM simulations when diffusible particles (e.g. solvent) are included Continue Reading →
Amiel’s AOP-MCSCF paper published
Amiel’s paper on Active Orbital Preservation for Multiconfigurational Self-Consistent Field was just published in J. Chem. Phys. This method allows a close-to automated approach to performing multiconfigurational calculations in condensed-phase Continue Reading →
Muhammad starting AP position at UHSP!
Congratulations to former postdoc Muhammad Hagras, who just accepted an offer as assistant professor at the University of Health Sciences and Pharmacy at St. Louis, starting in Fall 2021. Wishing Continue Reading →
Xiao accepted to UC Berkeley PhD program!
Xiao Liu just accepted an offer to the UC Berkeley PhD program in Chemistry. He’ll be starting in Fall 2021. Congrats Xiao!
Welcome to our new postdoc, Alexander
Alexander Humeniuk just joined our group as a postdoc. He previously got his PhD from Julius Maximilians University of Würzburg with Prof. Roland Mitric and did postdocs there with Roland Continue Reading →
Amiel’s paper on the Diabatic Many-Body Expansion published in JCTC
Amiel’s paper, Diabatic Many-Body Expansion: Development and Application to Charge-Transfer Reactions, was published in the Journal of Chemical Theory and Computation: https://pubs.acs.org/doi/10.1021/acs.jctc.0c01231 Congrats on his first first-author paper – here’s Continue Reading →