Research group at @NUChemistry studying the theoretical chemistry of molecules and materials
Joined October 2020
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Today we are releasing QC Lab – a Python package for quantum–classical dynamics simulations. And what would a software release be without a hype video??
Links to the package and documentation in thread below!
A big congrats to Team member Antonio Garzón-Remírez for being a recipient of the IIN Outstanding Researcher Leader Award! A brief ceremony was held at the (phenomenal) IIN Rosemary Schnell Symposium.
@NUChemistry @IINanoNU
Last week Team member Luis (@AlejandroO8245) joined forces once again with John Weiss from the group of @tedsargentNU_TO to successfully defend their title of Departmental Cornhole Champion!
@NUChemistry
We just published a study challenging that an orthogonal orientation of donor-acceptor dyads favors spin-orbit couplings. Out in @JPhysChem (Letters) @ACSPublications.
@CMQTnu @NUChemistry
pubs.acs.org/doi/full/10.102…
Two weeks ago, we quietly published this work with the Wasielewski group in @J_A_C_S, elucidating how Jahn–Teller distortion drives excited-state symmetry breaking in TTM radicals. Featuring Team members Kyle and Connor!
pubs.acs.org/doi/full/10.102…
A huge congrats to @minghsiuhsieh for successfully defending his thesis yesterday! Excited for him to start a postdoc in the group of Laura Gagliardi @UChiChemistry this coming Fall!
@NUChemistry @IINanoNU
This collaboration with Chris Bardeen and Michael Pirrung from @UCRiverside shows a route to simultaneously enhance photoluminescence and ISC. Just out in @J_A_C_S. Featuring the one and only @antonio18222342!
@CMQTnu @NUChemistry
pubs.acs.org/doi/abs/10.1021…
We just published a paper detailing our quantum–classical simulation package QC Lab in @JCIM_JCTC @ACSPublications !
This marks the release of version 1.1.1, featuring a basic interface with @QChemSoftware for TD-DFT calculations.
@NUChemistry
pubs.acs.org/doi/10.1021/acs…
A belated congrats to Alex Krotz for successfully defending his thesis last fall! Best of luck with continuing your academic journey at UC Berkeley!
The latest by Team member @minghsiuhsieh. Combining the decoupled mean-field approach with a focusing of initial classical coordinates yields a quantum electrodynamical method with high accuracy across cavity lengths.
@JCIM_JCTC @IINanoNU @NUChemistry
Our new paper is out in @JCIM_JCTC!
We revealed that by "focusing" the initial coordinates to have zero-point energy, our DC-MF method reproduces quantum electrodynamics reference in both small- and large-cavity regimes.
pubs.acs.org/doi/10.1021/acs…
@TempelaarTeam
@NUChemistry
QC Lab Documentation: tempelaar-team.github.io/qcl…
QC Lab GitHub: github.com/tempelaar-team/qc…
Team member Chientzu Lin shows how circularly-polarized nuclear vibrations in molecules can absorb and sustain angular-momentum-like states from optical fields. Just out in @JPhysChem (Letters) @ACSPublications.
@CMQTnu @NUChemistry
pubs.acs.org/doi/10.1021/acs…
New work with the Wasielewski group shows chirality to impact triplet exciton formation. Featuring Team member and @NUChemistry grad student Kyle! Just out in @J_A_C_S.
pubs.acs.org/doi/full/10.102…
Ming-Hsiu's recent paper was just selected to be on the cover of @JChemPhys @AIP_Publishing!
The paper can be found at doi.org/10.1063/5.0266594
Our collaboration with the Poeppelmeier, Goldsmith, & Hersam groups shows the material LCSO to exhibit chiroptics, in spite of its centrosymmetry. Out today in @ScienceMagazine. Featuring Team member @SalijAndrew (now @LosAlamosNatLab)!
science.org/doi/10.1126/scie…
@CMQTnu @IINanoNU
Team member Ming-Hsiu Hsieh shows anharmonicities arising when coupling harmonic classical and quantum systems.
This work just appeared in @JChemPhys @AIP_Publishing, as part of the Emerging Investigators Special Collection.
pubs.aip.org/aip/jcp/article…
Just out! A joint effort with the Wasielewski group, showing how a change in exciton delocalization promotes intersystem crossing in donor–acceptor cocrystals. Featuring Team member extraordinaire @antonio18222342.
@CMQTnu @TrienensInst @NUChemistry
pubs.aip.org/aip/jcp/article…
