@ICCGroup2

Inorganic Computational Chemistry Group.

 Saarbrücken, Germany
inorg-comp-chem.com/
Joined January 2019
  • Tweets407
  • Following536
  • Followers708
9Media
ICCLab_Andrada retweeted
Q-Chem@QChemSoftware11 Dec 2023
In this paper, the authors glean more info from ALMO-EDA by breaking down the POL terms into fragment-wise contributions. This feature is integrated with Q-Chem's EDA2, available in Q-Chem 6.1! pubs.acs.org/doi/10.1021/acs… Want to try it out? Request a demo: q-chem.com/try/

Exactly Fragment Additive Breakdown of Polarization for Energy Decomposition Analysis Based on the...

Abstract. Energy decomposition analysis (EDA) is a useful method to unravel intermolecular interaction energy into chemically meaningful components such as

pubs.acs.org
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It is just beautiful 🤩. Congratulations!
Harder-Research@harder_research4 Dec 2023
After Mg-Mg and Be-Be: TIME FOR HEAVY METAL! The Ca-Ca bond is weak and likely forms untamed radicals. Here we present first Mg-Ca, Mg-Sr and Mg-Ba bonds. There is a bonus Na. THREE-IN-A-ROW! @NatureSynthesis @FAU nature.com/articles/s44160-0…
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REVIEW just out in @NatRevChem on latest developments in Ca Grignard's and beyond: ball-milling synthesis (Ito) @haj19932469 in-situ use of Ca Grignards (Westerhausen), spectacular reactivities etc… Its free: rdcu.be/dqvn4 More to come of the heavy triad Ca-Sr-Ba soon!
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Want to do a joint Monash, Aust (Jones)/ Bath, UK (Hill) PhD on making N-organics from N2 with sustainable Mg cmpds? Check out project 3 tinyurl.com/ywu8r8xj and submit an EoI by Nov 4th at tinyurl.com/3wzumh94. More info at tinyurl.com/58zaajs2 + tinyurl.com/46apt2jz

PhD Projects available within Monash-Bath Joint Doctoral Program

monash.edu
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ICCLab_Andrada retweeted
Inke Siewert@siewert_lab20 Aug 2023
We are looking for a new PhD student in the field of molecular electrochemistry for CO2 reduction ⚡️🧪. The project is part of the CRC 1073 on energy conversion. Requirements and details on the application procedure can be found here: uni-goettingen.de/de/644546.…

Stellenanzeigen - Georg-August-Universität Göttingen

Webseiten der Georg-August-Universität Göttingen

uni-goettingen.de
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ICCLab_Andrada retweeted
Q-Chem@QChemSoftware18 Aug 2023
Don't miss this upcoming webinar from Mathew Chow! He will discuss recent developments within the NEO family of methods in Q-Chem, with a particular focus on NEO-PCM and NEO-QM/MM. Register here: bit.ly/3OCygzY
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Tetrastanna(II) Cyclic Crown...gorgeous crown! Thanks @EurJIC chemistry-europe.onlinelibra… Thanks to all involved co-authors.
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ICCLab_Andrada retweeted
Organometallics@Orgmet_ACS17 Aug 2023
Today in @Orgmet_ACS: Heteronuclear and Homonuclear Bimetallic Metallocenes of Alkaline Earths and Zinc, by Gosch and Wilson. This computational study provides insights on the structure and bonding for heteronuclear and homonuclear bimetallic metallocenes pubs.acs.org/doi/10.1021/acs…
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Check out this open access Hot article from Christian Müller and first author Lea Dettling on phosphorus derivatives of mesoionic carbenes 🔥🔓 @GroupMullerFU buff.ly/3s4ANex
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ICCLab_Andrada retweeted
Inoue Group@InoueGroupTUM8 Aug 2023
Our minireview article on dearomatization of C6 aromatic hydrocarbons by main group compounds is out in @ChemEurJ! Congrats to Huaiyuan and all the team! chemistry-europe.onlinelibra…

Dearomatization of C6 Aromatic Hydrocarbons by Main Group Complexes

Dearomatization of C6 aromatic hydrocarbons by low-valent main group compounds represent an attractive gateway toward their functionalization for stoichiometric transformations and catalytic applic...

chemistry-europe.onlinelibrary.wiley.com
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ICCLab_Andrada retweeted
Saurabh Chitnis@chitnislab27 Jul 2023
Our latest work makes PN adamantane cages easily accessible + studies their oxidation kinetics. Congrats to lead author Dr. @MikeL4nd and team incl. @SMUChemistry's @jasonmasuda! Thanks @ChemAsianJ for the invite + selecting this as a VIP! @DalhousieChem onlinelibrary.wiley.com/doi/…
Table of contents figure for the paper.

ALT Table of contents figure for the paper.

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ICCLab_Andrada retweeted
Nathan Coles@sheepy119326 Jul 2023
Out now in Chem. Commun. and picked as a HOT! article. The synthesis of phosphorus derivatives of mesoionic carbenes! Awesome work by Lea and @GroupMullerFU. Congrats to all involved doi.org/10.1039/D3CC03268J
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ICCLab_Andrada retweeted
Q-Chem@QChemSoftware24 Jul 2023
Don't miss our upcoming webinar from Jonathan Wong this Thursday, July 27, at 10AM PDT! He'll be discussing his work implementing GIAO methods for calculating NMR shieldings (newly available in Q-Chem 6.1). Read the abstract and register here: bit.ly/3O5fK2S
Calculating NMR Shieldings with GIAO, presented by Jonathan Wong (AIMdyn Inc.) at July 27, 2023 at 10AM Pacific time

ALT Calculating NMR Shieldings with GIAO, presented by Jonathan Wong (AIMdyn Inc.) at July 27, 2023 at 10AM Pacific time

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DIVERSE REACTIVITY of a Ca(II) complex with a bridging, anti-aromatic C6H6(2-) anion is shown. It reacts either as a Ca(I) SYNTHON delivering 2e, a nucleophile or a Bronsted base and is much more reactive than Mg(I) complexes. @EurJIC chemistry-europe.onlinelibra…
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Rahul's work on the activation of N2 with Mg(I) radicals is just out in @angew_chem. We've been trying to do this for 10 yrs. The Mg-N2 cmpd is a great 2 e- reductant towards CO, H2 and C2H4. accessing N-organics is the next goal. #ozchem @Monash_Science tinyurl.com/2s3mwcd5
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ICCLab_Andrada retweeted
IQCC UdG@IQCCUdG21 Jul 2023
A PhD position (FPI, four years) in Computational Biochemistry and Biocatalysis is open in the group of Marc Garcia-Borràs (@MarcGBQ) and Ferran Feixas (@ferranfeixas) at the @IQCCUdG @DIMOCAT_iqcc @TCBioSys @univgirona #compchem
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ICCLab_Andrada retweeted
Joan Serrano@JoanSP20 Jul 2023
Excited to announce that in some months I will join the @NatureChemistry team! 🤩🎉 My team @NatureComms is looking for an editor with a background in molecular inorganic/coordination chemistry. DM me if you have questions! #chemtwitter #PublishingJobs careers.springernature.com/j…
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ICCLab_Andrada retweeted
Universität Hamburg@unihh16 Jun 2023
Willkommen an Bord! Prof. @LisaVondung unterstützt den Fachbereich @Chemie_UHH der @UHHMIN, indem sie die Elemente des f-Blocks im Periodensystem erforscht. Dabei möchte sie speziell für abgereichertes Uran sinnvolle Anwendungen finden: uni-hamburg.de/newsroom/camp…

Die f-Elemente in Forschung und Lehre stärken

uni-hamburg.de
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The lightest metal-metal bond! Joe’s paper on the synthesis & reactivity of diberyllocene, CpBeBeCp, an unambiguous Be(I) compound & the first stable species containing a Be-Be bond is just out in Science... science.org/doi/10.1126/scie… @ScienceMagazine @OxfordChemistry @JosefBoronski
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