Powerful reaction and a very interesting mechanistic proposal involving a nickel carbene - thanks for inviting me to be a part of this beautiful work.
The first paper from my group!
doi.org/10.1021/jacs.4c17586#compchem
Join us in congratulating Nikita and Valeriia for discovering a new reactivity of diazo compounds, undergoing branch-selective hydroalkylation with alkenes. Initial findings suggest a carbene-type mechanism which is unusual for nickel catalysis. Published today in @J_A_C_S
We have a fully funded #compchem#PhD position available to join our team (duartegroupchem.org)! If you know potential candidates interested in combining physorgchem and #ML please share this opportunity with them!
🗓️Deadline: 31/01/25
✉️Application: shorturl.at/nHyAo
New preprint! With @JosephJGair1 + the Gair lab @MSUChem, we built a set of strained conformers for benchmarking DFT functionals and NNPs.
Our new benchmark set, "Wiggle150", is substantially harder than previous conformational benchmarks, with an avg ∆E of 103 kcal/mol.
Excited to present a poster on Sunday (1pm) and a talk on Monday (8:40 am) at the meet the CoMSEF faculty candidate sessions of the #AIChEAnnual meeting. Stop by to hear how I use ML and statistical mechanics to study everything from CO2 electrocatalysts to quantum information!
Wouldn't it be great to take common waste plastics like PE and PP and break them back down to high value building blocks? We're excited to share our new method using base metal catalysts in @ScienceMagazine!
science.org/doi/10.1126/scie…
We are pleased to announce that #LatinXChem24 is sponsored by the Centro de Química Teórica y Computacional (CQR&C) from @uandresbello . We appreciate your support in this new edition! Visit and register at latinxchem.org
It was a long journey to get here, but I'm so pleased that our paper has finally been published! I still remember the excitement of the first LFER plot #physorg#compchem
Delighted to see Alistair's work @JOC_OL! We introduce a simple model for predicting strain-based reactivity, moving beyond the prevalent idea of geometric strain. As someone once said "Everything should be made as simple as possible, but no simpler"pubs.acs.org/doi/10.1021/acs…
ALT https://pubs.acs.org/doi/10.1021/acs.joc.4c00857
***We are hiring!***
My group is looking for a postdoc with comp chem experience to join us at @UTDallasChemBio from August '24.
You can find out more about the position and submit your application here: jobs.utdallas.edu/postings/2…
Please share!
#compchem
Last project I co-led during PhD is out: Measuring forces on core-excited potential energy surfaces from studying ground state vibrational dynamics with soft X-rays. Experiments from Leone & Neumark groups (led by my good friend Andrew).
arxiv.org/abs/2405.05437v1
Delighted that this work has received such a
recognition from JOC! It was a fun project in fundamental organic chemistry with excellent coworkers and collaborators @dubois_maryne, @JR_Chemistry, @ASterlingChem, @fjduarteg, @J2_Mousseau, and the rest of team!
Check out "Mechanistic insights into the origins of selectivity in a Cu-catalyzed C–H amidation reaction", now on @ChemRxiv (doi.org/10.26434/chemrxiv-20…).
My second contribution as part of the @mhg_group, with beautiful kinetics from Nico Ciccia and Yifan Guo from the @HartwigGroup
Check out "Mechanistic insights into the origins of selectivity in a Cu-catalyzed C–H amidation reaction", now on @ChemRxiv (doi.org/10.26434/chemrxiv-20…).
My second contribution as part of the @mhg_group, with beautiful kinetics from Nico Ciccia and Yifan Guo from the @HartwigGroup
If you like radical clocks, polytopal rearrangements, Hammett plots, and questions about Cu–C covalency, then maybe you'll like our paper!
@UCB_Chemistry@BerkeleyLab