🔥The 9th Round of Easy Loan, Earn $40 Reward is in progress❗️ ⏰ Promotion Period: January 15th - Feburary 15th, 2025 👉 Register now and check more details at gate.io/campaigns/358

Accelerating basis set limit gold standard CCSD(T) energies up to 1000-atom proteins: combination of density based basis correction by Giner, Toulouse & co + our linear-scaling LNO code in JCIM & JCTC Journals Led by D Mester in mrcc.hu #compchem pubs.acs.org/doi/full/10.10…

Investigating reaction mechanisms? Better do confanal! Here is why: doi.org/10.1021/acs.jc… No worries, our protocol makes it a routine calculation! Into benchmarking? With 16k DFT-optimized structures, we got you Covered! #OnTheCover JCIM & JCTC Journals #CompChem Thx 4 help: @GrimmeLab

Very happy to share our work of Elias Polak and Heng on how to change ML of DFT, making it transferable and data-efficient. Simple solution: use local energy loss by training ML DFT energies at each point in space. chemrxiv.org/engage/chemrxi… UnifrChemistry #compchem

📢Save the date📢: Sonia Coriani and I are excited to announce next summer’s Current Trends in Electronic-Structure Theory (CTEST-2025), a WATOC2025 satellite meeting taking place from 18-20 June 2025 at the Carlsberg Academy in Copenhagen, Denmark. [1/3] ctest2025.com

Our first iteration to advance off-center/floating basis methods for more accurate intra/inter-molecular interactions with, e.g., (local) wave function models. 1st PhD paper of Balázs, congrats! Will be released in mrcc.hu #compchem pubs.acs.org/doi/10.1021/ac…

Converged PI #CCMD simulations The Journal of Physical Chemistry demonstrated that mean structural NQEs in water are marginal (~0.001 Å), while dynamical ones are significant. CCMD: doi.org/10.1103/PhysRe… Details: doi.org/10.1021/acs.jp… #water #MarxGroup #BehlerGroup Ruhr-Universität Bochum daruLabELTE

Faculty position doing AI for materials discovery! Come join us at the U of T Materials Eng University of Toronto jobs.utoronto.ca/job/Toronto-As… Plenty of exciting opportunities in the GTA and with Acceleration Consortium (AC) and Vector Institute in particular! Please share and retweet!

We have an open, fully funded PhD position focused on the development of machine learning force fields. The project involves collaboration with industry. Motivated candidates are encouraged to contact Alexander asap. Further details: bit.ly/4ad4kVj

Experimental-#compchem organocatalysis, with a mechanistic study supported by the accuracy & efficiency of our LNO-CCSD(T) code in mrcc.hu. Impressive handling of the complex thermochemistry of large, flexible molecules by daruLabELTE.

Great collab with TCPUniLu on large complexes, representing common intermolecular interactions on protein-ligand surfaces, showing: -agreement of advanced #compchem, DFT+MBD, QMC & LNO-CCSD(T) for energetics - more involved nature of polarizabilities and van der Waals forces

Dive into the latest from our lab with our newly published article in J Chem Phys! 🌟 @SimonLeonKrug1 and I have been exploring new frontiers in atomistic simulations in terms of universal Alchemical Harmonic Approximation (AHA) based potentials which seamlessly transmutate

I have a postdoc opening in my group on time-dependent DFT, quantum dynamics, and electron scattering. For more details on the project, see: tinyurl.com/mwt6zurk Any help to spread the opportunity by re-posting is appreciated↩️ #CompChem #CompChemJobs #chempostdoc #DFT #TDDFT

Super pumped about the prospect of #MachineLearning the adaptive exact exchange admixture in hybrid #DFT approximations: It can even cure the infamous spin-gap problem (see below). Brilliant work out in Science Advances Ilya Kuprov by Danish Khan Alastair Price Bing Huang and Max Ach!

If you are interested in catalysis and machine learning, we wrote a comprehensive review on the application of machine learning potentials in heterogeneous catalysis. chemrxiv.org/engage/chemrxi…

25.1 release of MRCC #compchem package at mrcc.hu: - feature review paper: doi.org/10.1021/acs.jp… - basis set corrected double-hybrid DFT: doi.org/10.1021/acs.jp… - MPI+OpenMP parallel & reduced-cost explicitly correlated MP2 & CCSD(T): doi.org/10.1021/acs.jc…

Long & windy road of academic publishing! Few journal rejections and two years (!!!) after preprint, AIMNet2 paper was just published Chemical Science ! With 69 citations to it as of now, it's immediately part of 2025 HOT🌶️ Article collection. #compchem pubs.rsc.org/en/content/art…