Q-Chem provides a comprehensive ab initio quantum chemistry program, allowing scientists worldwide to solve computational problems quickly and accurately.
Pleasanton, CA USA
Joined January 2012
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Q-Chem retweeted
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…
Q-Chem retweeted
Truly honored and humbled that our work has been selected as a 2025 HOT @PCCP article and made free to access! Very grateful for the recognition and all the positive feedback!
Read the paper here: doi.org/10.1039/D5CP01181G
(1/n) Excited to share my work with @mhg_group & W. H. Green group @ MIT “Revisiting a large and diverse data set for barrier heights and reaction energies: best practices in density functional theory calculations for chemical kinetics” published in @PCCP!
pubs.rsc.org/en/content/arti…
Q-Chem retweeted
I want to solve: ΔDFT/PCM! Sub-kcal/mol gaps and accurate emission for MR-TADF (pubs.acs.org/doi/abs/10.1021…), INVEST (pubs.acs.org/doi/abs/10.1021…), and for canonical DA-TADF emitters (pubs.acs.org/doi/abs/10.1021…), all with the same LC-wPBE functional when combined with UKS. #compchem
Accurately predicting the singlet-triplet energy gaps and fluorescence energies of new MR-TADF emitters can help with screening and design of better OLED materials. What methods are used to model OLEDS? What are the benefits and drawbacks? Discuss below!
ALT Text reads: "Q-Chem Question Of The Week: What computational methods are used to predict the properties of OLEDs?"
Q-Chem retweeted
EOM-CC calculations of participator and spectator channels in resonant Auger spectrum of benzene highlight both the power and limitations of the methodology @nayanthara_28 @QChemSoftware @USCChemistry
pubs.acs.org/doi/full/10.102…
Q-Chem retweeted
Together with Philipp Pracht, Felix presents a preprint on high pressure conformational sampling. The algorithm will be available very soon in CREST.
F. Zeller, P. Prackt, T. Neudecker, “High Pressure Conformational Sampling”, ChemRxiv 2024, DOI: 10.26434/chemrxiv-2024-xx932.
Q-Chem retweeted
Our new work looking at evolution of inner-shell absorption with change in bond lengths is out in @JPhysChem A. Was a pleasure to work with the @UCB_Chemistry experimental team on this, even after my defection to @StanfordUChem :) #compchem
Check out our new collaborative study @JPhysChem A on probing coherent vibrational dynamics of CBr₄ with XUV spectroscopy of Br 3d electrons. Experiments by the Leone group @UCB_Chemistry and theory by our postdoc @fullCIalchemist
doi.org/10.1021/acs.jpca.4c0…
Q-Chem retweeted
Paper published! Check out our work predicting rate coefficients of intersystem crossing in ruthenium polypyridyl dyes. Thanks to @mhg_group, @QChemSoftware, @BerkeleyLab, and @JPhysChem
pubs.acs.org/doi/10.1021/acs…
Q-Chem retweeted
Don't miss our next Q-Chem webinar, happening Thursday, August 15 at 11AM! We'll be discussing recent improvements, new methods, and scientific developments in the Q-Chem 6 generation of software. Register here: zoom.us/webinar/register/WN_…
Q-Chem retweeted
Need accurate emission energies for your #OLED material? Try our new ΔDFT/PCM in @QChemSoftware! In @JPhysChem, we just confirmed that it is not only beats TD-DFT for ΔE(ST) but is also twice as accurate (0.1 vs 0.2 eV MUE) for Ems. #compchem @GrimmeLab pubs.acs.org/doi/10.1021/acs…
Q-Chem retweeted
Just published in @JCIM_JCTC! Our team (@Jiashu09 @mhg_group) introduces a novel metric characterizing charge transfer extent using the Earth Mover's Distance, applicable to centrosymmetric excitations and OO-DFT methods. Explore our new research here: pubs.acs.org/doi/10.1021/acs…
Q-Chem retweeted
Congratulations to @_SOchieng - her first paper was published and selected as the @PCCP HOT Article!xlink.rsc.org/?doi=10.1039/D…
Sharon is now an accomplished expert in using all sorts of SAPT software including @PSI_Code Molpro @QChemSoftware and even the Delaware 3-body code.
Q-Chem retweeted
Natural Auger orbitals distilled from EOM-CC wavefunctions provide insight into two-electron decay processes. NAOs augment rigorous many-body calculations by intuitive molecular orbital picture. @MolSSI_NSF @QChemSoftware
go.acs.org/6Kw
Q-Chem retweeted
Interested in magnetic properties of open-shell species? This paper computes and analyzes g tensors using the state-interaction approach based on EOM-CC and RAS-CI wave functions. @MolSSI_NSF @QChemSoftware
go.acs.org/6tl
Q-Chem retweeted
It's here! We've released the code with the corresponding blog post! #CompChem
Plotting UV-Vis spectra from QChem 5.0 calculations (UVeh-Vis)
joaquinbarroso.wordpress.com…
Our very own undergrads Humberto Lara & Emanuel Contreras pose with their new python code for plotting UV spectra from QChem calculations, adding as many files as you wish. Wait for the blog post and the GitHub link!!Congrats guys! #CompChem
Q-Chem retweeted
We @FenkKevin @james_shee recently optimized the regularization strength in our BW-s2 perturbation theory. BW-s2(a) is a proper perturbation theory for all values of the regularizer, and shows improved transferability relative to gap-dependent regularizers
arxiv.org/abs/2309.01376
Q-Chem retweeted
Bonds are central to chemistry, but when are bonds broken? @mhg_group and I look into this in our new preprint, and propose maxima of static polarizability along bond dissociation coordinates as cutoffs, marking onset of electron localization. #compchem
chemrxiv.org/engage/chemrxiv…
Q-Chem retweeted
It was a collaboration between the Markland group @StanfordUChem, Isborn group @UCMChemistry, @LabZuehlsdorff, @AndresMonCas. The high-level excitation energy data for HBDI- in water were generated using EOM-CCSD with projection-based embedding implemented in @QChemSoftware
Q-Chem retweeted
Our new work from Jiashu(@Jiashu09), Xintian and Xiao(@XiaoLiu161147) on the analytical 2nd derivatives of the VV10 terms derivation and implementation is chosen to be JCP Editors’ Pick!
(1/2) Analytical 2nd derivatives of the VV10 energy implemented for the first time! Now calculate frequencies and Zero-point energies using VV10-containing functionals like ωB97M-V more efficiently! These functionals perform best in non-covalent systems! pubs.aip.org/aip/jcp/article…
Q-Chem retweeted
Don't miss our upcoming Wormit Award Webinar on July 6th at 10AM Pacific time! Adrian Dempwolff will be giving a talk on his work with IP- and EA-ADC methods. Learn more and register here: bit.ly/3CK0N0Z
Q-Chem retweeted
This still compact insight into the reaction profile was made possible by @QChemSoftware powered by @usccarc. It's worth noting that the understanding the Li(THF)2 complex wouldn't have been attainable without pyGSM expertly developed by @CodyAldaz and @ZimmermanUMich
📝Hot from press @NatureChemistry (🧵)
Aromaticity is not a constraint when arenes participate in dipolar cycloaddition. Yes, aromaticity breaks at low temperatures with high efficiency!
Congratulations @Shubha_ggarwal, Alex, @DMEremin and Rudra
doi.org/10.1038/s41557…
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