For more info about our methodology, and to see what we learned with these, read the paper on @chemrxiv.org ! doi.org/10.26434/che...
ChemRxiv
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Alright, one more paper on @chemrxiv.org from the illustrious Rachel Weiss! We've gotten good at doing variable temperature ultrafast spectroscopy in the solution state while keeping everything nice and air-free, so take a look on what we've uncovered about FeCl4-! chemrxiv.org/doi/abs/10.2...
Insights into Photophysical Pathways of the FeCl4− LMCT Photocatalyst from Variable Temperature Transient Absorption Spectroscopy | ChemRxiv
Ligand-to-metal charge transfer (LMCT) photocatalysts have emerged as powerful tools for photoredox catalysis, but the photophysics underlying their reactivity is still underexplored. Of particular in...
chemrxiv.org
New @chemrxiv.org preprint: AIMNet2(Score), a label-free way to score protein-ligand complexes. No experimental affinity data. Just QM-level physics from AIMNet2 MLIPs: interaction energy + ligand desolvation + conformational strain, on a single bound structure. #compchem #chemsky🧵
Key takeaway: ligand strain is not just a fixed molecular descriptor. It depends on the bound pose, binding pocket, charge, flexibility. That matters for pose assessment, lead optimization, selectivity design, and docking/free-energy workflows. #SBDD #CompChem #chemsky chemrxiv.org/doi/abs/10.2...
Efficient and Accurate Ligand Strain Calculations in Solution with the AIMNet2 Neural Network Potential | ChemRxiv
Conformational strain, the energy a ligand pays to adopt its bound conformation, contributes to binding affinity but is routinely misestimated. The standard estimate references a single gasphase energ...
chemrxiv.org
In our new @chemrxiv.org preprint, we introduce AIMNet2-CPCM: a neural network potential with continuum solvation that enables solvent- and charge-aware global-minimum searches across ~8K PDB ligands at screening scale.
In structure-based drug design, ligand conformational strain helps answer a key question: is this bound pose chemically plausible? But the usual gas-phase shortcut can misestimate strain, especially for charged and highly polar ligands. #compchem
Check out our latest in @chemrxiv.org (dx.doi.org/10.26434/che...). We disclose the 1st e.g. of dual mechano-Lewis base-photocatalysis via thermo-photo-kinetic analysis, how reaction rates are affected by the choice of LB, LAG, & temperature. @st-andrewschem.bsky.social @standrewsosc.bsky.social
"Strained ring preprint hat trick" at @lcsolab.bsky.social with the last work of Carlo Baldassari with IBM/NCCR Catalysis on the aminoarylation of cyclopropanes using complementary photo- and copper-catalyzed approaches now available at @chemrxiv.org doi.org/10.26434/che...
Check out our latest in @chemrxiv.org (dx.doi.org/10.26434/che...), a collaborative effort between the Escudero and Ośmiałowski groups that introduces an all-new motif for #mrtadf emitters. @standrewschem.bsky.social @standrewsosc.bsky.social
My latest PhD work in Jones Group on flexible NON ligands & reduced gr2 chem is available as pre-print on @chemrxiv.org. All thanks come to Corinna (@corinna-czernetzki.bsky.social) for fun beryllium collab 🤝, Joe for DFT calcs 💻, and to big CJ for wonderful supervision🏅. tinyurl.com/2umjcp4v
A novel approach to optically sensing oxygen in organic solvents based on phosphorescent SURMOFs is available to preview on @chemrxiv.org see: doi.org/10.26434/che... #chemsky
Check out our latest in @chemrxiv.org (t.co/8ggzTH1mDt), a collaborative effort with the Bajer group, reporting a structure-property relationship study of three extended #DiKTa #mrtadf derivatives. @standrewschem.bsky.social @standrewsosc.bsky.social
Check out our new preprint on @chemrxiv.org v with Peng Liu group! We developed an Ir-catalyzed, redox-neutral decarboxylative aromatization of carboxylated cyclohexanes. The carboxylic acid serves as a traceless anchor that enables good chemoselectivity. chemrxiv.org/doi/full/10....
Catalytic redox-neutral decarboxylative aromatization via transfer dehydrogenation | ChemRxiv
Arenes are fundamental structural motifs in organic molecules; therefore, methods for introducing aromatic rings are of broad importance. Traditional approaches that install arenes early followed by postfunctionalization often struggle to achieve diverse ...
chemrxiv.org
Very happy to introduce BCB-Bx as an electrophilic bicyclobutane synthon! Have a look at the preprint at @chemrxiv.org chemrxiv.org/doi/full/10....
Amazing postdoc in my team Phil Harrison just preprinted on @chemrxiv.org his extensive review on biologically-conditioned molecular generative models, where we also provide perspective on where gaps are in the field and the challenges spanning biochem domains #chemsky chemrxiv.org/doi/10.26434...
Biologically-driven generative chemistry: using biological data to guide de novo drug design | ChemRxiv
Drug discovery is a dauntingly difficult process due to the enormous space of possible molecules and the complexity of biological systems. Traditional in silico drug design methods have focused primarily on optimising chemical properties, often ...
chemrxiv.org
Check out our latest in @chemrxiv.org (dx.doi.org/10.26434/che...) where we report chiral #TADF dendrimers for #spoleds. This work is done in collaboration with the groups of Jeanne Crassous and Xiaohong Zhang. @standrewschem.bsky.social @standrewsosc.bsky.social #tadfsolutions
Our new paper is up on @chemrxiv.org! If you’re interested in high valent titanium photochemistry, look no further! We seek to clarify how light induced bond homolysis in titanium complexes changes when you go to heteroleptic complexes. Spoiler alert, alot changes! chemrxiv.org/doi/full/10....
A Tale of Two Titanocenes: Distinct Ultrafast Relaxation Pathways across Titanium(IV) Chloride LMCT Photocatalysts | ChemRxiv
Recent interest in ligand-to-metal charge transfer photocatalysts (LMCT PCs), which generate radical species upon photoinduced bond homolysis, has manifested in a variety of chemical transformations l...
chemrxiv.org
Check out our latest pre-print in @chemrxiv.org (10.26434/chemrxiv.15004593/v1) where we demonstrate #mechanophotochemistry, conducting a broad range of EDA complex photochemistry in the solid state in air under mechanochemical agitation. @st-andrewschem.bsky.social @standrewsosc.bsky.social
Really nice to see the first applications of boratriptycene Boron Lewis acids ( discovered and developed at the University of Namur ) in photo-chemistry. Amazing work by @boron-chemistry.bsky.social @epsrcboron.bsky.social @chemrxiv.org @ezc-group.bsky.social and M. ingleson groups.
Boron Chemistry@boron-chemistry.bsky.social · 2mo agoRed-shifting TADF emission with a bora-triptycene Lewis acid ( @chemrxiv.org ) : chemrxiv.org/doi/full/10.... ( @chemguyeli.bsky.social , @ezc-group.bsky.social , @InglesonMike ).
Check out our latest pre-print in @chemrxiv.org (dx.doi.org/10.26434/che...) in collab/w the Ingleson group, where we show red-shifted emission in #mrtadf and #tadf emitters through the coordination of Boron-based LA's. @standrewschem.bsky.social @standrewsosc.bsky.social @epsrcboron.bsky.social
Our latest work on high-performance dysprosium SMMs has been deposited as a preprint on @chemrxiv.org: chemrxiv.org/doi/full/10.... We get high hysteresis temperatures by combining the advantageous properties of amides and cyclopentadienyls 🙌@nfchilton.bsky.social @jackbwin.bsky.social
Axial dysprosium cyclopentadienyl-amide single-molecule magnets with hysteresis up to 92 kelvin | ChemRxiv
Molecules showing magnetic memory effects at high temperatures could be used in high-density data storage devices. A magnetic hysteresis temperature (TH) of 100 K has been achieved for a near-linear d...
chemrxiv.org
New @chemrxiv.org - a very basic study on the influence of the alcohol's acidity on organo-base catalyzed carbamate formation from aliphatic isocyanates (under solvent-free conditions). doi.org/10.26434/che...
Check out our latest contribution in @chemrxiv.org (dx.doi.org/10.26434/che...) where we disclose a deep blue #mrtadf ladder-like emitter and its use in #oleds. Collaborative work with the group of Mike Ingleson. @standrewschem.bsky.social @standrewsosc.bsky.social
Just out @chemrxiv.org (doi.org/10.26434/che...), our latest paper on multiplexed FLIM using #tadf & #mrtadf emitters, this time distinguishing cancer cells from immune cells. This work is in collab/w the groups of Marc Vendrell & Stefan Bräse. @standrewschem.bsky.social @standrewsosc.bsky.social
Check out our recent work on @chemrxiv.org : using our NAHA reagent, now we are able to remove the carbonyl group from cyclic ketones--through both reductive and annulative pathways! chemrxiv.org/doi/full/10....
Check out our latest preprint in @chemrxiv.org (dx.doi.org/10.26434/che...), where we report the first #tadf M2L4 cage. @standrewschem.bsky.social @standrewsosc.bsky.social
@hannahredmill.bsky.social 's reaction of a yttrium phosphide complex with carbon dioxide to give a phosphinocarboxylate has just been published as a preprint on @chemrxiv.org: chemrxiv.org/doi/full/10.... Thanks to @jefftyjeffjeff.bsky.social for the help with a gorgeous crystal structure 🤩!
Reaction of a Yttrium Phosphide Complex with Carbon Dioxide Gives a Paddlewheel-Like Phosphinocarboxylate | ChemRxiv
The insertion of carbon dioxide into rare earth metal-phosphorus bonds is underexplored compared to many other rare earth metal-ligand σ-bonds. Treatment of a C6D6 solution of the dimeric yttrium bis(...
chemrxiv.org
Preview @chemrxiv.org: Polydicyclopentadien-Derived Turbostratic Hard Carbon for Long Cycle Life Sodium-Ion Battery Anodes. chemrxiv.org/doi/full/10....
“Influence of exchange–correlation functional on machine-learnt interatomic potentials accuracy: a systematic study in borosilicate glasses”, our latest study with Fengming Shi and Luca Brugnoli, now on @chemrxiv.org #chemsky #compchem doi.org/10.26434/che...
Interesting @chemrxiv.org preprint by the group of @katrinrittinger.bsky.social. They use enantiomeric pairs of covalent inhibitors to profile ligandable cysteines. Interesting use of machine learning to predict new compounds that can add most to the ligandable space. doi.org/10.26434/che...
Data-driven design of chiral covalent fragments using high-throughput chemoproteomics and machine learning | ChemRxiv
A significant barrier in translating biological insights into therapeutic targets is the limited availability of high-quality chemical probes for target validation. Chemoproteomic profiling of covalent small molecules has dramatically accelerated the ...
doi.org