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Posts by ChemRxiv

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Tungsten Electrochemistry in Organic Synthesis!

In our latest @chemrxiv.org, we present an exciting collaboration with Merck US. An 18-month project carried out by (now Dr.) Nikola Petrovic

Buckle up, story time! (1/n)

chemrxiv.org/doi/full/10....

1 week ago 8 3 1 0
Fine-Tuning the Pressure Response and Mechanical Properties of Azobenzene‑ and Stilbene‑Based Zr‑Metal-Organic Frameworks Through Multivariate Design | ChemRxiv The rich chemistry of molecular framework materials allows for precise control of physicochemical properties by structural design of the framework topology and the underlying building blocks. In this contribution, we demonstrate for the first time the ...

Check out our new @chemrxiv.org preprint on Fine-Tuning Mechanical Properties in Multivariate MOFs. Great collaboration with @evelyn-ploetz.bsky.social, G. Kieslich, V. van Speybroeck et al. - congrats to Ardi for his second paper! chemrxiv.org/doi/full/10....

1 week ago 9 2 0 0
Reactions of a uranium(III) complex with N-heterocycles to form diuranium(IV) ketimides | ChemRxiv The chemistry of the classical uranium(III) complex [U(N′′)3] (N′′ = {N(SiMe3)2}–) is well-developed, but there have been surprisingly few studies of its reactivity towards N-heterocycles. Here we report the separate reactions of [U(N′′)3] with pyrazine, ...

Our collaborative paper on making uranium(IV) ketimides from U(III) reactions with N-heterocycles, lead by @conradgoodwin.bsky.social with the groups of @nfchilton.bsky.social, Steve Liddle, and others at MCR and ANU inc @john-seed.bsky.social, is now in @chemrxiv.org: chemrxiv.org/doi/full/10....

1 week ago 15 3 0 0
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We have some more work out in @chemrxiv.org on the recycling of fluoropolymers. chemrxiv.org/doi/full/10.... This one using shuttle catalysis to form acyl fluorides from PVDF, PVF, HFP-PVDF and ETFE - including post-consumer materials @shannonesf.bsky.social

2 weeks ago 7 3 0 0
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Check out our latest contribution on @chemrxiv.org (dx.doi.org/10.26434/che...), a collab/w the group of Kaji, continuing our exploration of #tadf #liquid crystalline materials. @st-andrewschem.bsky.social @standrewsosc.bsky.social

3 weeks ago 0 1 0 0
Developing covalent affinity-based probes and inhibitors for sialyltransferases using a modular and direct-to-biology compatible chlorotriazine (ClTriZ) warhead platform | ChemRxiv Covalent chemical probes are powerful tools for protein profiling and inhibitor development, but their synthesis often poses significant challenges. Here, we introduce chlorotriazine (ClTriZ) as a novel covalent warhead that enables efficient and modular ...

Interesting @chemrxiv.org preprint by the group of Tom Wennekes with first author Jun Yang Ong. They show that chlorotriazine (ClTriZ) reactive groups are compatible with dual click direct-to-biology approaches and can yield potent and selective protein labeling tools.
chemrxiv.org/doi/full/10....

4 weeks ago 1 2 0 0

Work led by Hannah on the synthesis and characterisation of rare earth silylphosphides, together with collaborators at Manchester including @meaganoakley.bsky.social @jeffjefftyjeff.bsky.social has been published as a preprint on @chemrxiv.org: chemrxiv.org/doi/full/10....
@jackbwin.bsky.social

1 month ago 13 6 0 0

Just posted on @chemrxiv.org - a collaboration with the great Matson Lab here at @urochester.bsky.social , we use #THz spectroscopy to help reveal bonding information for heavy element (uranium) complexes. A great team effort and new direction for our group!

chemrxiv.org/doi/full/10....

1 month ago 1 1 0 0
Deep Learning Approaches for Determining Solid-State Anharmonic Phonon Dynamics and Thermodynamics: Quantum Accuracy without the Cost | ChemRxiv Understanding lattice dynamics is essential for explaining and predicting the thermal, electronic, and spectroscopic behavior of crystalline materials, yet accurate simulations remain computationally prohibitive when treated using fully ab initio methods, ...

Excited to share this recent paper on using #MachineLearning methods to generate quantum vibrational dynamics through a modified QM-ML workflow. Great work from the team, with a cameo from the anharmonicity king @davidemitoli. Now out on @chemrxiv.org

chemrxiv.org/doi/full/10....

1 month ago 2 2 0 0
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Check out our latest on @chemrxiv.org (doi.org/10.26434/che...) where we demonstrate a through-space heavy atom effect on the RISC rate of PCP-linked #mrtadf emitters and the impact on #oled performance. @standrewsosc.bsky.social @standrewschem.bsky.social

1 month ago 0 2 0 0
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Check out our latest preprint in @chemrxiv.org (doi.org/10.26434/che...), a collaboration with the Kaji lab, on high-performance solution-processed #oleds. @standrewschem.bsky.social @standrewsosc.bsky.social

1 month ago 1 1 0 0
Towards Foundation Models Trained from Crystal Structure Prediction of the Organic Molecular Solid State | ChemRxiv Machine-learning interatomic potentials (MLIPs) promise near ab initio accuracy at a fraction of the computational cost, unlocking atomistic simulations at scales previously inaccessible. Yet, their accuracy and generalizability remain critically limited ...

We're pleased to share this preprint on @chemrxiv.org

Towards Foundation Models Trained from Crystal Structure Prediction of the Organic Molecular Solid State

40+ million predicted crystal structures + accurate ML potentials for organic molecular crystals

chemrxiv.org/doi/full/10....

1/10

1 month ago 16 8 1 1
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Some of our collaborative work with Phil Miller and @basf.bsky.social studying the mechanism of the photocatalysed aminocarbonylation of aryl halides is now out as a @chemrxiv.org preprint. Huge effort from Rowan Bailey to understand and improve this reaction. chemrxiv.org/doi/full/10.....

1 month ago 4 2 0 0

Check out our new preprint in @chemrxiv.org . Long time coming and interesting nexus of fields and experts for plant protein interfacial agent discovery. @foodscileeds.bsky.social

1 month ago 2 3 0 0
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Check out our latest in @chemrxiv.org (dx.doi.org/10.26434/che...), a collaborative effort with @braeselab.bsky.social, Andy Monkman and Anna Painelli groups on the effect of nitrogen substitution and bridging unit on D-A #TADF photophysics. @standrewschem.bsky.social @standrewsosc.bsky.social

1 month ago 0 1 0 0
How Tetrodotoxin Blocks Sodium Channels: A Docking and Geometric Perspective | ChemRxiv Voltage-gated sodium channels (VGSCs) are essential membrane proteins responsible for electrical signaling in excitable cells. Guanidinium toxins such as tetrodotoxin (TTX) and saxitoxin (STX) block these channels by binding to the extracellular pore ...

Docking results show that stability is driven by geometric convergence inside the pore, not just the number of interactions.
A geometric perspective on VGSC blockade.
@chemrxiv.org

How Tetrodotoxin Blocks Sodium Channels: A Docking and Geometric Perspective | ChemRxiv chemrxiv.org/doi/full/10....

2 months ago 0 1 0 0

Hi Martin - the platform change means that a new account is required, but if you reach out to the support team (support@chemrxiv.org) they'll make sure that your new account is linked to all your preprints.

2 months ago 1 0 0 0
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This is the second installment of a review that reexamines drug discovery from the perspective of bioinformatics.
@chemrxiv.org

Review of a Withdrawn Drug Candidate: Indiplon | ChemRxiv chemrxiv.org/doi/full/10....

2 months ago 1 2 0 0
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This paper uses bioinformatics to reexamine the disappearance of drugs in drug discovery.
@chemrxiv.org

Review of a Withdrawn Drug Candidate: Adipiplon | ChemRxiv chemrxiv.org/doi/full/10....

2 months ago 0 2 0 0

Hi Simon - it's high up on our list of features to add on the new platform. We'll announce when it's up and running!

2 months ago 1 0 1 0

Excited to share our @chemrxiv.org preprint on metabolically active living materials #MALMs with physciochemical biocontainment🧵

Why do we need #MALMs?

Because as @economist.com posits additive manufacturing is potentially a better way to make drinks and drugs

We argue #MALMs are the key for it

2 months ago 5 4 1 0
Coordinative Guest Recognition Triggers Macroscale Deformation of Covalently Linked Metal-Organic Polyhedra Polymer Gels | ChemRxiv Molecular recognition plays a central role in supramolecular chemistry. The concept of molecular recognition initially emerged from discrete molecular systems and has nowadays been expanded to solid-state soft materials; however, there remains a lack of ...

MOPEG, a new PEG-based polymer gel crossliked by MOP, shows macroscale deformation by coordinative guest recognition!! The idea from our former postdoc, Tomoki @tomokitateishi.bsky.social, finally appeared on @chemrxiv.org!!

chemrxiv.org/doi/full/10....

2 months ago 7 2 1 0
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Check out our latest in @chemrxiv.org (doi.org/10.26434/che...), where we highlight the use of BINAP motifs to modulate the photophysics of hashtag#mrtadf emitters. @st-andrewschem.bsky.social @standrewsosc.bsky.social

2 months ago 1 1 0 0

Additive Manufacturing of Metabolically Active Living Materials with Physicochemical Biocontainment @chemrxiv.org
#ELMs #livingmaterials #MALM
chemrxiv.org/doi/full/10....

2 months ago 8 5 2 1
Reductive Disproportionation of CO2 Beyond Redox Limits Enabled by Lewis Acid-Coupled Electron Transfer | ChemRxiv A frustrated redox triad comprising Al(C6F5)3 (AlCF), CO2, and decamethylferrocene (FeCp*2) promotes reductive disproportionation of CO2 to CO and carbonate under ambient conditions. Spectroscopic and computational data show that a Lewis acid-bound CO2 ...

New work from the group online on @chemrxiv.org! We describe how Lewis Acid-Coupled Electron Transfer enables CO₂ reductive disproportionation with a very mild reductant. The mechanism implies Cp* non-innocence towards CO₂, highly unusual. Bravo Léon for this nice study!
chemrxiv.org/doi/full/10....

2 months ago 1 1 0 0

Hi Nick - it's on our list of features to add now that the new site is live. Stay tuned and we'll announce when it's back up and running.

2 months ago 3 0 1 1
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Check out our latest in @chemrxiv.org
(doi.org/10.26434/che...), where we highlight VOC sensing using coumarin #tadf emitters.
@standrewschem.bsky.social @standrewsosc.bsky.social

2 months ago 2 1 0 0

Hi Julien - I believe our support team has been in touch with you. We'll be investigating this and will keep you informed.

2 months ago 1 0 1 0
Terahertz Lattice Dynamics Govern Topochemical Click Reactions in Molecular Solids | ChemRxiv If you have the appropriate software installed, you can download article citation data to the citation manager of your choice. Simply select your manager software from the list below and click Download.For more information or tips please see 'Downloading to a citation manager' in the Help menu.

This is a cool one! We realize that thermally-initiated solid-state reactions are driven by terahertz phonons. Love how straightforward and clean this story is - the paper basically wrote itself! Much more soon! @urochester.bsky.social @chemrxiv.org

chemrxiv.org/doi/full/10....

2 months ago 2 2 1 0
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How to make the smallest house?
Have a look a the last preprint at @chemrxiv.org of Clement Tanguy @vladyslavsmyrnov.bsky.social and Matthew Wodrich on the diastereoselective synthesis of housanes via the carbocupration of cyclopropenes!
chemrxiv.org/doi/full/10....

2 months ago 5 2 0 1