From automatic mechanism discovery to kinetic Monte Carlo: a semi-automated deep dive into how BPA degrades under Fenton-type conditions.
Proud to share our new work in Chemical Engineering Journal!
🔗https://doi.org/10.1016/j.cej.2025.169248
11.11.2025 17:11 — 👍 0 🔁 0 💬 0 📌 0
AutoMeKin doing its thing to predict cluster structures
chemistry-europe.onlinelibrary.wiley.com/doi/full/10....
25.04.2024 17:30 — 👍 3 🔁 0 💬 0 📌 0
Computational chemist, Assistant professor @ IIT Guwahati
Associate professor in computational chemistry | Univ. Franche-Comté, France
Former PhD Univ. Paris Sciences et Lettres, Chimie ParisTech
Computational physicist/chemist at Dresden University of Technology, Germany | Chemical Physics, Machine learning, NanoPhononics, Computational modeling, Materials Science 🇵🇪
Computational Organic Chemist
@University of Manchester #CompChem 💻 ⚛️ #Catalysis
🇪🇸 → 🇬🇧 | Mum of 3 boys 🤩
Cyclist 🚴♀️ | Yogi 🧘♀️ | Amateur cook
Rock music fan 🎸
🔗 https://trujilloresearchgroup.com/
PhD student in Trujillo Research Group at University of Manchester
⚔︎⚢
Researcher and Software Engineer (Theoretical Chemistry, #CompChem, #ChemSky).
Currently: @microsoft.com Quantum 🇩🇰. Formerly: Post-Doc @ethzurich.bsky.social 🇨🇭, PhD @uni-muenster.de 🇩🇪.
Researcher in ML and Structural
Biology | ML Scientist at Generate:Biomedicines and Hertz Fellow
Computational organic chemist, assistant professor at
Uni of Nottingham, UK
https://ermanisgroup.org/
Development and application of efficient computational chemistry methods - based @unibonn.bsky.social.
This account is managed by group members of Prof. Stefan Grimme.
Theoretical and computational chemist, University of Girona, supporter of Girona FC and Barcelona FC, like to play tennis and footbal and hiking.
Computational chemist @ Ciências, ULisboa, Portugal
Chemistry Prof. at Ben-Gurion University of the Negev
Quantum, Catalysis, Tunneling and the Chemical Bond.
Plus some other stuff loosely connected with science and the academy.
Professor of Chemistry@Universidade de Coimbra. Chemistry, cooking, clarinets, symmetry, music, art, computers and programming all make me tick!
https://orcid.org/0000-0003-2393-0203
HPC Specialist at the National Computational Infrastructure
Computational chemist by training, high performance computing by accident.
Warhammer 40k, Magic the Gathering, Science Fiction, and Latin American Literature aficionado.
Professor of Chemistry, University of Bristol. Computational chemistry,enzyme catalysis, biomolecular simulation,HPC,antibiotic resistance.Views my own.
Computational Chemist // Interested in drug development and cancer biology // Cornell alumnus // NJ native // 🏳️🌈 he/him
Professor of Chemistry and Computer Science
University of Toronto
Faculty member, Vector Institute
Director, Acceleration Consortium
Senior Director of Quantum Chemistry NVIDIA
My views expressed here are personal and are not those of my employers.
Computational chemist. Doctoral candidate at FU Berlin.
Ambient/experimental music enthusiast and big cinephile. Also enjoy cooking.
PhD student Technische Universität Berlin #ComputationalChemistry #VibrationalSpectroscopy 🇦🇷 in 🇩🇪
#compchem assistant professor at #UF chemistry. We work on protein-peptide and protein- nucleic acid structure predictions with integrative biology tools.
