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Max Scheurer
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Max Scheurer retweeted
CompChemNews Oct 17
[JCTC] [ASAP] CPPE: An Open-Source C++ and Python Library for Polarizable Embedding
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Max Scheurer retweeted
JCTC Papers Oct 17
[ASAP] CPPE: An Open-Source C++ and Python Library for Polarizable Embedding
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Max Scheurer Oct 17
Check out our manuscript making Polarizable Embedding available in quantum chemistry programs through our open-source CPPE library. Already available in , , and PySCF. With , ,
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Max Scheurer retweeted
Erik Kjellgren Oct 17
Check out this paper by for making PE easily available in QM-programs. , with , , , Andreas Dreuw and Jacob Kongsted as collaborators. Already works with , and PySCF.
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John Chodera (he/him) Oct 15
Well, there's also , which is free, conda-installable, open source, extremely fast, and won't ban scientists who just want to do research in the area: But please, tell us how wonderful Gaussian is as an exclusionary, discriminatory research tool.
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Max Scheurer retweeted
〈Harper||Grimsley〉 Oct 9
every individual slater determinant is boring and stupid. but together...together they make up the CI Wavefunction. which is also boring and stupid
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Jógvan Magnus Haugaard Olsen Oct 2
Our paper presenting benchmarks of MiMiC-based MD simulations is published as ASAP article in JCTC
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Marc Siggel Sep 30
After presenting a poster at in Dresden this weekend, the corresponding manuscript was just accepted today🎉😃 If you're interested in membrane asymmetry, curvature and lipid scrambling definitely have a look!
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Erik Kjellgren Sep 28
New paper together with and Erik Hedegård. Triplet excitation energies from multiconfigurational short-range density-functional theory response calculations It is an Editors Pick on JCP.
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Martin Head-Gordon Group Sep 27
Start your Friday with some Big Postdoc Energy in --Tim and Romit are awesome!
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Max Scheurer retweeted
PSI4 Sep 9
Just merged a Polarizable Embedding contribution from ()! A wonderful module on GitHub here: See the paper on the theory and module here:
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Igor Schapiro Sep 5
Anna Krylov chairs the Methodology session with Tomasz Wesolowski Jacob Kongsted Jogvan Magnus Olsen
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VH Chavez Jul 31
Replying to @PSI_Code
If you are ever interested in knowing how handles non-local density functionals like GGAs and meta-GGAs, this tutorial will have you covered.
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Max Scheurer Aug 1
Two open PhD positions in Theoretical Chemistry at University of Bremen.
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Max Scheurer retweeted
JCTC Papers Jul 30
[ASAP] General Linear Scaling Implementation of Polarizable Embedding Schemes
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ChemRxiv Jul 30
CPPE: An Open-Source C++ and Python Library for Polarizable Embedding by Jacob Kongsted & co-workers
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John Chodera (he/him) Jul 25
The first public beta of OpenMM 7.4.0 is out on conda! Check it out here: .
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Max Scheurer Jul 16
Replying to @Erik_Kjellgren
Never lucky...
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Daniel G A Smith Jul 9
Headed out to Austin for the wonderful conference! Three days of the best scientific Python tools available. See our talk on Friday about migrating quantum chemistry to clean APIs, serializable representations, relational data, and more!
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Susi Lehtola Jul 2
Happy about my new coffee mug - very useful prize for code development!
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