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Is the oxidative addition of ArX to Pd nanoparticles possible? What is the mechanism and the active center? See our new study in Chemical Science. With Ananikov Lab and Sergey Kozlov #CompChem #Nanoparticles #CrossCoupling #DFT #Metadynamics doi.org/10.1039/D4SC00…

Structure and Dynamic Rearrangements of the Pt2dba3 and Pd2dba3 Complexes in Solution | Inorganic Chemistry pubs.acs.org/doi/10.1021/ac… Ananikov and co-workers Inorganic Chemistry #platinum #palladium #dba #NMR #DFT #fluxional #rearrangements

Accelerating Molecular Vibrational Spectra Simulations with a Physically Informed Deep Learning Model #machinelearning #compchem pubs.acs.org/doi/abs/10.102…

Preprinted a perspective article about the future of #ML and #AI in mass spectrometry with Ananikov Lab . We provide a brief intro to #massspec and deeply explore the gaps and potential improvements in current research. 🧵 #TeamMassSpec arxiv.org/abs/2407.00117

Issue 26 is here 🎉 Our front cover this week features Mikhail V. Polynski et al 🤩 Computational analysis of R–X oxidative addition to Pd nanoparticles 🔗 doi.org/10.1039/D4SC00… Dr. Mikhail V. Polynski Sergey Kozlov Ananikov Lab #ChemSciCovers

Enjoyed an electrifying talk on AI in Catalyst Design by Prof. Valentine Ananikov at ICOMC 2024! Had a great discussion on Pd chemistry and received valuable suggestions from him. Thanks to Ananikov Lab and kriti gupta for the insights! ICOMC 2024 #icomc2024

Excited to share our latest research published in the Journal of Molecular Liquids! 🌿🦠 Discover how fatty acid-derived ionic liquids can serve as sustainable and soft antimicrobial agents, effectively combating AMR and minimizing environmental impact. doi.org/10.1016/j.moll…

Enhancing lab safety with 3D printing for organic synthesis in liquid/gas-phase chemistry. Discover how FFF technology in customizing equipment and open new possibilities with digital design. Just published in Reaction Chemistry & Engineering doi.org/10.1039/d4re00… #3DPrinting

"Top 20 influential AI-based technologies in chemistry" open access in AI-Chem journal Catch the transformative impact of #AI-based technologies! Explore how #machinelearning, #bigdata, #IoT, and digital things impact traditional chemistry. doi.org/10.1016/j.aich… Machine Learning in Chemistry

Will artificial intelligence (AI) replace chemists? published in Chemistry Today PDF researchgate.net/publication/38… Read in an issue: teknoscienze.com/Contents/Rivis… Machine Learning in Chemistry #AI #ML #chemitry #ArtificialIntelligence #MachineLearning

Build-a-Bio-Strip: An Online Platform for Rapid Toxicity Assessment in Chemical Synthesis #Toxicity pubs.acs.org/doi/10.1021/ac… Ananikov Lab #JCIM Vol64 Issue22 #ApplicationNote

#ChemMethods ESI-MS-Visualization of Cyanoarene Photocatalysts by Specific Supramolecular Interaction with Br-Anion (Valentine P. Ananikov and co-workers) Ananikov Lab #openaccess 🔓 onlinelibrary.wiley.com/doi/10.1002/cm…

Using pasteur pipettes as reaction vessels, researchers successfully confined a small volume of solvent and reactant within Pasteur pipettes, sealing them and heating them up to 500°C by induction heating, microwaves or in a muffle furnace. chemistryworld.com/news/study-cha…

Discovering organic reactions with a machine-learning-powered deciphering of tera-scale mass spectrometry data #machinelearning #compchem nature.com/articles/s4146…

Our book with Ananikov Lab is in final production (even pre-orders are open). With contributions from Dr Marc Reid, Thijs Stuyver, Huziel E Sauceda, The Alegre Group, Kjell Jorner, and many others. #AI #Catalysis #MachineLearning #ML #CatalystDesign #CompChem

Code: github.com/Ananikov-Lab/d… Paper: pubs.rsc.org/en/Content/Art… Co-authors: Daniil Boiko, Nikita Kolomoets, Ananikov Lab (6/6)

AI-based search engine can help researchers find new chemical reactions in data archives phys.org/news/2025-03-a… via Phys.org

Are activation barriers of 50–70 kcal mol−1 accessible for transformations in organic synthesis in solution? doi.org/10.1039/D4SC08…

#Cytotoxicity isn’t a fixed property - it’s an experimental construct. Parameters used reshape what we think we “know.” Our Green Chemistry article discusses that 'tiny' details can fragment, distort, or even contradict #toxicity #data. doi.org/10.1039/D5GC00… Royal Society of Chemistry #GreenChem