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#compchem Good read: Distributed Implementation of Full Configuration Interaction for One Trillion Determinants doi.org/10.1021/acs.jc…

Hey folks, we are a young organic #CHEMISTRY 🧪research group at IIT Mandi . We are thrilled to announce our website dewanjiresearch.com Go and check it out! Looking forward to explore some cool organic synthesis & catalysis!⚗️🧑‍🔬👩‍🔬 #AcademicTwitter #organicsynthesis

In 1929, Heisenberg spent some time in India as the guest of the celebrated Indian poet Rabindranath Tagore, with whom he had long conversations about science and Indian philosophy. This introduction to Indian thought brought Heisenberg great comfort, he told me. He began to

CHARMM-GUI PDB Reader and Manipulator: Covalent Ligand Modeling and Simulation doi.org/10.1016/j.jmb.…

Hope this could be a cover...

for the folks who missed Sergey Ovchinnikov's excellent presentation and discussion of #AlphaFold3 last week, you can now check out the recording 👇 youtu.be/qjFgthkKxcA

Check out this exciting work by Schoenebeck Group on stereomutation of vinylcyclopropanes via metalloradical catalysis. Published in nature.

We are looking for Research Associates (RA)/Senior Project Scientists. Please follow the advertisement and IIT Mandi "Current Opening Page" for details. iitmandi.ac.in/recruitment/Ad…

Just out in Inorganic Chemistry! Show that the enzymes that boost polysaccharide degradation by oxidizing glycosidic bonds, use H₂O₂ rather than O₂ as co-substrate. This result fits recent experiments and is only possible with QM/MM using very large QM regions!: go.acs.org/bBx

PhD position in Marseille, France, under the supervision of Josene Toldo and me. #CompChem of exciton transport. More info: euraxess.ec.europa.eu/jobs/315122

So you've discovered a reaction... Now what? Don't miss this handy guide for developing new reactions by Jasper L. Tyler, Dirk H. Trauner and Frank Glorius! Glorius Group "Reaction development: a student's checklist" Read the full Tutorial Review here 👇 pubs.rsc.org/en/content/art…

Did quantum mechanics for protein structures sneak up on everyone else this past year, or was it just me? Recently-impossible, 🔥protein-scale🔥 quantum accuracy is now feasible with AI-native, whole-protein quantum refinement

Discussion started with Bhaskar Mondal during covid, developed a joint program and kudos to Ashutosh Joshi for Decoding stereo-electronic effects of collagenenous prolyl-4-hydroxylation Inspired by Prof. Raines MIT Chemistry Funding Anusandhan National Research Foundation and Department of Biotechnology cell.com/iscience/fullt…

At least 2,500 applications for research funding have been denied so far this year, more than double the previous two years go.nature.com/3F8kBzT

PyPE_RESP: A Tool to Facilitate and Standardize Derivation of RESP Charges #AmberTools pubs.acs.org/doi/10.1021/ac… Michele Bonus Lianne Gahan Heinrich-Heine-Universität Düsseldorf #JCIM Vol65 Issue9 #ApplicationNote

Excited to share our work in JACS Au with Bhaskar Mondal, "Unconventional Ring-Opening of Anthranils for Intramolecular C–H Amination." Congratulations to Dr. Yogesh N. Aher and Susovon Ghosh. Thanks to Anusandhan National Research Foundation and Director, IIT Mandi for financial support. pubs.acs.org/doi/10.1021/ja…

Interaction b/w metal-nitrogen guides reactivity. Check out our recent publication exploring the unique chemistry of Fe-Nitrenes. Thank you Bhaskar Mondal and Amit Pawar for constant guidance. Congratulations Yogesh N. Aher

Jack, Aaron, and Maya present an online angular overlap calculator, which can calculate d-orbital splitting for any geometry. Play with it here: aom.hunter-lab.com. Student and teacher manuals in J. Chem. Ed. pubs.acs.org/doi/full/10.10… ACS Publications Northwestern Chemistry

Researchers funded by the NIH will be required to make their scientific papers available to read for free as soon as they are published go.nature.com/3Gh7Rr8