On The Importance of Accurate Algorithms for Reliable Molecular Dynamics Simulations by Erik Lindahl & co-workers doi.org/10.26434/chemr…

Check out this nice #compchem paper by @alizmarefat on a simple method to avoid electron spill-out in QM/MM with Peter Reinholdt, @foeroyingur, Jacob Kongsted, and Christof Hättig pubs.acs.org/doi/10.1021/ac…

How do people solve use cases where they need to build families of related containers, perhaps varying the version or flavour of multiple libraries. (The intended use case is CI testing.) Separate Dockerfiles for ci-libAv3-libBfromVendor-libOptionalThing gets unwieldy fast!

Polarizable Density Embedding for Large Biomolecular Systems by Jógvan Magnus Haugaard Olsen & co-workers doi.org/10.26434/chemr…

It's only a hybrid if it's from the "Bétroislippe" region of France. Otherwise it's just a sparkling GGA.

ok, now I can take a confident decision 😒

We are happy to announce the release of the Dalton2020 suite. Many exciting new #compchem features. See the release announcement on the Dalton forum for more details: forum.daltonprogram.org/viewtopic.php?…

[ASAP] Accounting for Vibronic Features through a Mixed Quantum-Classical Scheme: Structure, Dynamics, and Absorption Spectra of a Perylene Diimide Dye in Solution ift.tt/3jJ5L1K

#CompChem We have an open post-doc position in my group at University of Southern Denmark. Application deadline 1. January 2022. #chempostdoc See link below for details sdu.dk/da/service/led…

[ASAP] Fast Approximate but Accurate QM/MM Interactions for Polarizable Embedding ift.tt/3z0flqC

[ASAP] Multiconfigurational SCF and Short-Range DFT Combined with Polarizable Density Embedding: Comparison of Linear-Response and State-Specific Solvatochromic Shifts of Acrolein and -nitrophenolate in Water ift.tt/b6cLQJD

We have an open Ph.D. position in #compchem in Odense on studying electronic processes in complex and biological environments. For more information about the position and how to apply see: sdu.dk/da/service/led…

[ASAP] Nuclear Magnetic Shielding Constants with the Polarizable Density Embedding Model ift.tt/yiAFg5j

Postdoc opportunity at Syddansk Universitet: Has the time come for realizing quantum computing for transition metal complexes? lnkd.in/dbCJcunq Deadline: Feb 15, 2025 Start Date: March 1, 2025 Duration: 2 years More info: [email protected] RT appreciated 🙏 Chemjobber