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The well-received "Best-Practice DFT" article on basic #compchem written by Markus Bursch, Andreas, Stefan @GrimmeLab, and myself finally made it into Angewandte Chemie. I had almost forgotten the nice TOC graphic Markus made. Check it out here: doi.org/10.1002/anie.2…

Dinitrogen Activation and Conversion by Actinide Complexes | JACS Au pubs.acs.org/doi/10.1021/ja…

Thank you CSIR-National Chemical Laboratory and NCL-RF committee for organising the annual students' conference.. Grateful to receive the Best Oral Presentation Award. 😇 KV-CompChem@CSIR-NCL

What the hell is a Chemical Bond? This is the Hard Problem of Chemistry, the fact that we cannot define our main Paradigm. As obvious as it sounds, there's no answer to this. And it's unethical not to teach that. My most controversial article, up to now😉 degruyter.com/document/doi/1…

Choosing good DFT functionals is hard! There's a web of different forms & corrections, and it's often non-obvious how they stick together. Our guide for non-experts weaves its way through GGAs, mGGAs, hybrids, range-separated hybrids, double hybrids, & dispersion corrections:

Ph.D. Defense Done ✅ 😊 Thank you CSIR-National Chemical Laboratory AcSIR KV-CompChem@CSIR-NCL .... On to the next phase... Feeling Grateful... 😇🙏🏼

Best Follow Up Article ever...!! Organic chemists obsession with OL continues 😂😂... Proud and honored to be the GodFather of the beautiful kid.. 😇❣️ Cheers and congratulations on your natural synthesis product 🥂 Aniket Gupta & Shreyashi Debnath Gupta J Org Chem/Org Lett

We are delighted to announce that Dr. Manoj Mane has been awarded the ANRF Prime Minister Early Career Research Grant for his project titled, "Computational Investigations for Designing of Carbene Analogue Ligands: Application for Asymmetric Catalysis.”

It started as X discussion in Aug 2024. Now it's a preprint: When Theory Came First: A Review of Theoretical Chemical Predictions Ahead of Experiments #compchem go.shr.lc/4h2LAd8

Excited to share our first paper of 2025 in Organometallics! We describe the scission of OH and CH bond by magnesium using MLC! Great team work by vishal sharma Rajesh Gonnade Soumya Ranjan Dash and Kumar Thanks CSIR, India CSIR-National Chemical Laboratory for support! pubs.acs.org/doi/10.1021/ac…

15th PhD From the Lab: #LatePost Congratulations Dr. Soumya Soumya Ranjan Dash for the successful completion of his PhD defense. CSIR-National Chemical Laboratory 🎉🎉 Happy to announce that Soumya will join Prof. Jochen Autschbach's Lab SUNY - The State University of New York Buffalo as a Postdoctoral Research Fellow 🎉👏🏼👏🏼 Best Wishes 👍🏼👍🏼💐

about time I read about the history of where I work

Celebrating the Birth Centenary of Quantum Mechanics: A Historical Perspective | Industrial & Engineering Chemistry Research pubs.acs.org/doi/10.1021/ac…

Visualization Analysis of Covalent and Noncovalent Interactions in Real Space (Tian Lu) #AngewandteReview • onlinelibrary.wiley.com/doi/10.1002/an…

Taxonomy of Chemical Bondings: Opportunities and Challenges. onlinelibrary.wiley.com/doi/10.1002/an…

Did you know? If relativity did not play a role, a piece of gold would look gray. Relativity contracts the 6s orbital & lowers its energy, and does the opposite with the 5d orbitals. Optical absorption, due to the 5d->6s transition, is in the blue, so the color of gold is yellow!

Twenty case studies showing theoretical predictions in chemistry that were later confirmed experimentally. #CompChem doi.org/10.1515/pac-20…

Many computational chemists, myself included, have spend hundreds of hours finding TSs without fully understanding when or how to use different methods. I learned a lot from Jonathon's clear visual explanations of different transition-state-finding algorithms. Check it out!

Check the first post of a new tutorial series on working with DensToolKit (DTK) for analyzing electron density through various scalar fields. In this post, installation and NCI plotting. Stay tuned! joaquinbarroso.com/2025/06/17/den… #CompChem #DTK #DensToolKit

This time it's magnesium! Our latest Inorganic Chemistry reports a Mg-catalyst that reduces all amides. Kudos to Biplab Mahata for the lead with solid support from Soumya Ranjan Dash, Devaraj, Kumar, Rajesh! Grateful to CSIR, India for funds! CSIR-National Chemical Laboratory #MagnesiumCatalysis pubs.acs.org/doi/10.1021/ac…