Ragnar Bjornsson
@RagnarBj
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Computational chemistry group of Ragnar Bjornsson at LCBM - Laboratoire de chimie et biologie des métaux, at the CEA in Grenoble.
Joined January 2011
RT @TobiKraemer: We are pleased to see our theoretical study of the electronic structure of dialumenes published in @PCCP .Fruitful collabo….
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RT @SoumenChem: My research group @iitmadras is looking for PhD students to work in the area of theoretical and computational chemistry. CS….
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Both projects will involve using and/or developing ASH, our multiscale modelling program:.
github.com
ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit solution, crystal or protein environment. - RagnarB83/ash
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@kikicavazza @LabexArcane NiFe carbon monoxide dehydrogenase (CODH) is Nature's way of interconverting CO2 and CO. See for more information.
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2 open PhD positions in #compchem in our group in Grenoble, France at the CEA.1. Predicting new catalysts for N2 fixation. 2. QM/MM and crystallography of CODH. With @kikicavazza. Funded by @LabexArcane.See #compinorgchem #inorganic #bioinorganic.
sites.google.com
Bjornsson group: Computational molecular chemistry
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RT @TobiKraemer: We have an opportunity to apply for PhD funding in my group through the John & Pat Hume Scholarship. If you are interested….
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RT @PodewitzLab: 📢📢📢 Call for nominations: QBIC Award for 2023 and 2024. Please email your nominee to Vera Krewald krewald at https://t.co/….
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QBIC-VI is approaching! Check out the program: Poster abstract submission deadline : August 13th. @QBICSoc will sponsor talk and poster awards. RSC journal (PCCP and Dalton) thematic issue in connection with QBIC-VI (TBA). #QBIC #compchem #inorgchem
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RT @adkubas: Finally out - we show how to get closer to complete PNO space in DLPNO-CCSD(T) in an economic way with MP2 method! The supplem….
pubs.acs.org
The domain-based local pair natural orbital (PNO) coupled-cluster DLPNO-CCSD(T) method has been proven to provide accurate single-point energies at a fraction of the cost of canonical CCSD(T)...
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RT @CandelaNGO: 📢Last 3⃣days to submit abstract of contributed talk abstract and become part of QBIC-VI (supported by @QBICSoc). The conf….
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RT @adkubas: Happy to announce that QBIC VI is supported by Frédéric Billet, Ambassador of France in Warsaw @Amb_Francji, and Rafał Trzasko….
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Don't forget the deadline for submitting a QBIC-VI oral talk abstract:.30th of April (end of this week).You can also register for QBIC-VI now at:.#qbicvi #compchem #theochem #inorgchem #inorganic #bioinorganic
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RT @_PatriRM: Very happy to share our new paper on the binding of exogenous cyanide to [FeFe] hydrogenases! Check it out 👉👉 Huge thanks to….
pubs.rsc.org
[FeFe] hydrogenases are highly efficient metalloenyzmes for hydrogen conversion. Their active site cofactor (the H-cluster) is composed of a canonical [4Fe-4S] cluster ([4Fe-4S]H) linked to a unique...
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