Molecolab Pisa @molecolabpisa.bsky.social Computational Chemistry Research Group at the University of Pisa, Italy https://molecolab.dcci.unipi.it/ 
@cp2k.bsky.social @cp2k.bsky.social 
arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social Unofficial bot by @vele.bsky.social w/ http://github.com/so-okada/bXiv https://arxiv.org/list/physics.chem-ph/new
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Journal of the American Chemical Society (JACS) @jacs.acspublications.org Research, news, and information from the Journal of the American Chemical Society: pubs.acs.org/JACS
Center for Advanced Systems Understanding at HZDR @casusscience.bsky.social CASUS pursues data-intensive interdisciplinary research. By studying various complex systems, from the atomic to the ecosystem level, CASUS seeks to understand the underlying patterns of complex physical, biological, chemical & earth science systems.
Werner Dobrautz @dobrautz.bsky.social DRESDEN-concept Research Group Leader at the Center for Advanced Systems Understanding (CASUS) / HZDR and the Center for Scalable Data Analytics and Artificial Intelligence (ScaDS.AI) / TU Dresden
@agtheochem.bsky.social @agtheochem.bsky.social 
Aron ⇋ e⁻ @aronwalsh.github.io Virtual Chemist; Liúdramán; Personal Opinions
Geoff Hutchison @geoffhutchison.net Chemist, Scientist, Husband, Dad, Runner, Teacher. I develop Avogadro + OpenBabel to find new materials for energy applications @Pitt_Chemistry he/him
arxiv stat.ML @arxiv-stat-ml.bsky.social source: https://arxiv.org/rss/stat.ML
maintainer: @tmaehara.bsky.social
Andre Gomes @aspg.eurosky.social theoretical chemistry. molecular physics. and (mostly) some other stuff.
DIRAC program @diracprogram.bsky.social A Program for Atomic and Molecular Direct Iterative Relativistic All-electron Calculations.
Your friendly companion for explorations across the bottom of the periodic table. For more information check out our website https://diracprogram.org/
Sebastian Mai @sebastian-mai.bsky.social Senior scientist with @letigonzalez at University of Vienna, SHARC and iStOMPS enthusiast
The Matter Lab @thematterlab.bsky.social The materials for tomorrow, today.
We are the Matter Lab at the University of Toronto, led by Professor Alán Aspuru-Guzik. Our group works at the interface of theoretical chemistry with physics, computer science, and applied mathematics.
Chemistry Research @organic-chemistry.mstdn.social.ap.brid.gy Short excerpts about recent developments in the field of total synthesis, catalysis, medicinal chemistry, and organic chemistry.
Curated by Stephan […]
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Ariane Nunes Alves @anunesalves.bsky.social Computational Biochemist (ligand binding kinetics, crowding)
Lead Researcher at the Brazilian Center for Research in Energy and Materials
Associate Editor at the Journal of Chemical Information and Modeling
Brazilian in Germany
Tony D. James 👨🔬 (He, Him, His) @chemosensors.bsky.social Professor at University of Bath. Deputy Head of Department, Fellow of the RSC and EurASc, Editor for Chemical Science, Sensors & Actuators B: Chemical, and Smart Molecules
Giuseppe Carleo @gppcarleo.bsky.social Computational Quantum Physicist - EPFL Lausanne, Switzerland 
Prof. Graeme Watson @graeme-w-watson.bsky.social Chair of Theoretical Chemistry and Head of the School of Chemistry at Trinity College Dublin
Mariana Rossi @mahrossi.bsky.social Brazilian, mother, scientist. Living in Hamburg. Surviving in science ;-)
BismutoLab @bismutolab.bsky.social At the interface of Main Group and Transition Metal Chemistry
https://www.chemie.uni-bonn.de/bismuto/de
Jan Řezáč @jrezac.bsky.social Computational chemist at @iocbprague.bsky.social
Gregor Hagelueken @gha14.bsky.social Structural Biologist. Likes Proteins - most of the time.
Daniele Fazzi @dfazzi82.bsky.social Materials modelling, physical-chemistry, theoretical chemistry, soft materials
Morandi Research Group @morandilab.bsky.social Morandi Research Group @ETH Zurich - https://morandi.ethz.ch/
Gers Tusha @gorso.bsky.social computational chemist @ RUB | weightlifting&BJJ for fun, yoga for recovery | reader, but not an avid one 
Matthias Bickelhaupt @fmbickelhaupt.bsky.social 
Daniel Kats @dankats.bsky.social Theoretical Chemistry @ Max-Planck Institute for Solid State Research
Adam Pecina @adampecina.bsky.social Computational Chemist | Researcher at IOCB Prague 🇨🇿
I specialize in quantum chemistry and computational drug design. Alumnus of Charles University & Palacký University. Former postdoc at the Italian Institute of Technology & Marie Curie (IF) Fellow.
Volker Deringer @vlderinger.bsky.social Computational chemist, curious about the atomic-scale structure of materials & ML for chemistry. Professor of Materials Chemistry at the University of Oxford
Henrique C. S. Junior @hcsj.bsky.social Assistant professor at UFRRJ. Computational chemist from Rio de Janeiro. My thing is inorganic and photochemistry. I do some python. I play some blues. This is my personal account. Opinions are my own.
Cristina Trujillo @trujillo-group.bsky.social Computational Organic Chemist
@University of Manchester #CompChem 💻 ⚛️ #Catalysis
🇪🇸 → 🇬🇧 | Mum of 3 boys 🤩
Cyclist 🚴♀️ | Yogi 🧘♀️ | Amateur cook
Rock music fan 🎸
🔗 https://trujilloresearchgroup.com/
Cole Group @colegroupncl.bsky.social We are a computational research group at Newcastle University led by #UKRIFLF Dr Danny Cole specialising in atomistic simulations in medicinal chemistry and biology https://blogs.ncl.ac.uk/danielcole/
Janine George @molecularxtal.bsky.social Computational Chemist. 🦀🐍 Scientist at BAM
+ Professor FSU Jena. Only private opinions here.
Last name: German pronunciation. 🏳️🌈 she/they (sie).
@JaGeo on github
Volker Blum @aimsduke.bsky.social Ab initio materials simulations at Duke University. Associate professor, Duke MEMS & Chemistry. https://aims.pratt.duke.edu/ . Opinions my own. Unlike the shirt on the right side of the profile image, which is not my own. The number on the shirt is 10.
Denise Poire @denisepoire.bsky.social PhD student Technische Universität Berlin #ComputationalChemistry #VibrationalSpectroscopy 🇦🇷 in 🇩🇪
Xin@QuantumChem @xinquantum.bsky.social Computational Chemist
@NJ/NYC
Github: https://github.com/XinChenQC
Frank Glorius @gloriusfrank.bsky.social Prof. of Organic Chemistry⚗️ CATALYSIS & more (membranes, on-surface-chemistry, batteries, data & machine learning). Passionate 👨🔬😀🇪🇺
Larissa von Krbek @vkrbek.bsky.social #NewPI at Kekulé Institute at the University of Bonn
Previously Nitschke group and Schalley group.
Out-of-equilibrium systems, metallo-cages, photoswitches, #SystemsChemistry #SupramolecularChemistry
Views are my own (she/her).
http://www.krbekgroup.com
Marcos Veríssimo Alves @mverissi.bsky.social Solid-state computational physicist turned theoretical enzymologist/computational chemist. Cat dad of three.
the Piquemal Group @piquemalgroup.bsky.social Theoretical Chemistry research group @lct-umr7616.bsky.social, Sorbonne Université & CNRS| Led by Prof. Piquemal (@jppiquem.bsky.social)|
#compchem #HPC #MachineLearning #quantumcomputing
Website: https://piquemalresearch.com
Thomas Heine @thomasheine.bsky.social Theoretical chemist, cosmopolitan and connoisseur. These are my personal views.
Esther Johnston @estherjohnston.bsky.social Scientific Editor of @chemicalscience.rsc.org, the flagship journal of the Royal Society of Chemistry. Diamond open access! | bioinorganic chemist | PhD Stanford University, post-doc University of York | wife, mum, gardener, Christian | she/her
Thomas Frederiksen @tfrederiksen.bsky.social Ikerbasque Research Professor, Donostia International Physics Center (DIPC) @dipcehu.bsky.social #ikerbasque
#nanoscience #nanoelectronics
Michiel van Setten @mjvansetten.bsky.social principal scientist at imec
first principles research on semiconductors
father, husband, bassoonist, aikidoka, equestrian
H. K. KHARTABIL @khartab.bsky.social 🇫🇷Theoretical & Computational Chemist ⚛️🧪🖥️🧬| #CompChem | #CompBio | #HPC | #ChemSky | #CompChemSky| #University | #Chemistry | #BioChemistry | #ESR | #URCA | #ComESR | #VeilleESR | #VeilleEN
Personal account💻📱
🧐Reposts are reflections, not endorsements🤔
Evan Spotte-Smith (they/them) @ewcss.info Ad Astra Fellow, Asst. Prof. of Digital Chemistry, @ucddublin.bsky.social |
Editor, @joss-openjournals.bsky.social |
Personal: ewcss.info |
Research group (@coreacter.org): CoReACTER.org |
ORCID: orcid.org/0000-0003-1554-197X |
All opinions mine
Advanced Modelling Lab ⌬💻 @manuelmellelab.bsky.social 💻 Simulations of properties for most materials and molecules:
💡If you can make them, we can probably simulate them!
Christoph Kerzig @ckerzig.bsky.social Photochemist, former Leopoldina Postdoc, Husband, Father of 2, Chemistry Professor @ JGU Mainz, board member of the GDCh photochem. section https://www.ak-kerzig.chemie.uni-mainz.de/
Janus Juul Eriksen @januseriksen.bsky.social Assoc. prof. in #compchem at DTU (🇩🇰) -- Previously: Bristol Uni (🇬🇧) & Uni Mainz (🇩🇪). Member of @theyoungacademydk.bsky.social (🇩🇰, 2022-27).
Bannwarth Lab @bannwarthlab.bsky.social Theoretical Chemistry Research Group @ RWTH Aachen University
https://ipc.rwth-aachen.de/Bannwarth
Physical Chemistry Chemical Physics @pccp.rsc.org An international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry.
🌐 Website rsc.li/PCCP
Q-Chem @qchemsoftware.bsky.social Q-Chem provides a comprehensive ab initio quantum chemistry program, allowing scientists worldwide to model chemical problems quickly and accurately.
http://q-chem.com/
ChemistryViews @chemistryviews.bsky.social ChemistryViews is the science magazine of Chemistry Europe, an organization of 16 European chemical societies
Avogadro Project @avogadro.cc Advanced molecule editor and visualizer
Building the next generation of molecular and materials visualization and editing tools
https://avogadro.cc/
https://discuss.avogadro.cc/
Johannes Gorges @jogorges.bsky.social PhD student | computational chemist @GrimmeLab @ @UniBonn
(he/him)
Basile Curchod @insilphotochem.bsky.social In Silico Photochemistry Group (Basile Curchod) at the University of Bristol. https://in-silico-photochem.com
TIDE (RTG 2591) @tide-rtg.bsky.social TIDE – Template-Designed Organic Electronics
Research training group located at #UniCologne and #UniBonn, funded by #DFG
https://tide.uni-koeln.de
Glorius Group @gloriusgroup.bsky.social Team of highly motivated 😍 young chemists👩🔬 trying to make a difference in CATALYSIS ⚗🐱 (and beyond): a green key technology of the future 🌍 based @uni-muenster.de.
Student managed account.
https://www.uni-muenster.de/Chemie.oc/glorius/
Universität Bonn @unibonn.bsky.social Learn. Teach. Research. Repeat – Since 1818 #UniBonn
https://www.uni-bonn.de/en
Chemistry Europe @chemistryeurope.bsky.social Chemistry Europe is an association of 16 chemical societies from 15 European countries. We publish a family of high-quality scholarly chemistry journals.
https://chemistry-europe.onlinelibrary.wiley.com/ 
Nature Portfolio @natureportfolio.nature.com Nature Portfolio’s high-quality products and services across the life, physical, chemical and applied sciences is dedicated to serving the scientific community.
Pierre-Francois Loos @titouloos.bsky.social CNRS senior research at the Laboratoire de Chimie et Physique Quantiques in Toulouse (France) interested in electronic structure theory & excited states
Jean-Marie galano @galanojeanmarie.bsky.social Organic chemist in natural products, specialized in lipid derivatives. In love with oxylipins, mass spectrometry and computational organic chemistry.
Frank Noe @franknoe.bsky.social Scientist, #MachineLearning and #AI for Moleculear Sciences. Scuba Diver. Loves @cecclementi.bsky.social
Bettina Keller @bettinagkeller.bsky.social Theoretical and Computational Chemistry, Professor @FU_Berlin
Caroline Lynn Kamerlin ☀️ @lynnkamerlin.bsky.social Professor, Georgia Tech Chemistry and Biochemistry. Georgia Research Alliance Eminent Scholar. Senior Editor, Protein Science, Editor-in-Chief, Electronic Structure. Pianist, photographer, foodie, dreamer, mom. She/they. #FirstGen #MENA All views my own.
Per-Ola Norrby @peonor.bsky.social Chemist, husband, father, singer. Sustainability, catalysis, stereochemistry, predictive modeling. Senior Principal Scientist @astrazeneca.bsky.social Gothenburg. he/him
Ida-Marie Høyvik @idamaho.bsky.social Associate Professor in Theoretical Chemistry at the Norwegian University of Science and Technology (NTNU)
@lutzackermann.bsky.social @lutzackermann.bsky.social 
Jorge Bravo Abad @bravo-abad.bsky.social AI/ML for Science & DeepTech | PI of the AI for Materials Lab | Prof. of Physics at UAM. https://bravoabad.substack.com/
Michael Bronstein @mmbronstein.bsky.social DeepMind Professor of AI @Oxford
Scientific Director @Aithyra
Chief Scientist @ProximaBio
ML Lead @ProjectCETI
geometric deep learning, graph neural networks, generative models, molecular design, proteins, bio AI, 🐎 🎶
Carolyn Bertozzi @carolynbertozzi.bskyverified.social All views and opinions expressed are my own.
Riniker lab @ ETHZ @rinikerlab.bsky.social Riniker research group, ETH Zurich
Pierpaolo Morgante (He/His) @piermorgante.bsky.social Content development editor @rsc.org focusing on North America. Theoretical chemist. LEGO fan. #DFT #compchem #chemistry #DogsofCompChem #Quantum
Proud member of #ChemSky
Personal+work account (all views my own)
📍Washington, DC metro area
the Kulik Group @kulikgroup.bsky.social An Inorganic Design, Computational Chemistry, Machine Learning, and Enzyme Catalysis Research Group in Chemical Engineering at MIT.
Led by Prof. Heather J. Kulik
hjkgrp.mit.edu
Viktor Zaverkin @viktorzaverkin.bsky.social Research Scientist @ NEC Labs Europe, Ph.D. in Theoretical Chemistry @ SimTech & @unistuttgart.bsky.social, ML/DL for Chemistry & Materials Science
Paola Gori Giorgi @paolagorigiorgi.bsky.social Computational/Theoretical/Mathematical Chemistry | Electrons | Density Functional Theory | presently at Microsoft Research AI for Science
Laboratoire de Chimie Théorique @lct-umr7616.bsky.social The Laboratoire de Chimie Théorique (LCT) is a joint
@sorbonne-universite.fr & @cnrs.fr Research Center (UMR 7616) dedicated to Theoretical & Computational Chemistry (Paris, France).
#compchem #compchemsky #chemsky
The Computational Spectroscopy Group at University of Groningen @compspecgroup.bsky.social Quantum Dynamics, Ultrafast Spectroscopy Simulations, Computational Chemistry, Theoretical Physics
computationalspectroscopy.eu
Alessandro Lunghi @lunghiale.bsky.social Ass't Prof. in Physics, Trinity College Dublin. Interested in the theory of Spin Relaxation, Open Quantum Systems, Electronic Structure, and Machine Learning
Stefano Sanvito @ssanvito.bsky.social Professor of theoretical/computational Physics at Trinity College Dublin, Director @cranntcd, Member of @royalirishacademy.bsky.social
Ice Group Cambridge @ice-group-cam.bsky.social We are a research group in the Chemistry department at the University of Cambridge working on atomistic computer simulations of (mainly) aqueous systems.
Bingqing Cheng @chengbingqing.bsky.social Computational Materials Science. Assistant Professor at UC Berkeley. 
Julia Westermayr @jwestermayr.bsky.social Assistant Prof. for machine learning in theoretical chemistry at Leipzig University & passionate runner
@jdietschreit.bsky.social @jdietschreit.bsky.social Habilitant in the group of Leticia González. Combining machine learning and excited state molecular dynamics simulation with stat mech.
Koehn group (theoretical chemistry) @koehngroup.bsky.social Andreas Köhn's research group at the University of Stuttgart
develops quantum chemical methods (in particular in coupled-cluster theory) and investigates open-shell systems; we also love scientific visualization in augmented reality
David Williams-Young @dbwy-science.bsky.social #HPC | #CompChem | Applied Math
Principal SWE @ Microsoft Quantum
ex-LBNL, PhD @ UW
Thoughts are my own.
Philippe Schwaller @pschwllr.bsky.social Assistant Professor at EPFL, ML/AI-accelerated Chemistry & Synthesis | Educating the next generation of chemists and leading a fantastic team (https://schwallergroup.github.io) | Previously IBM Research / Uni Bern / Uni Cambridge / EPFL | he/his
Hugh Burton @hughburton.com Theoretical chemist studying the quantum properties of molecules.
@royalsociety.org University Research Fellow at @uclchemistry.bsky.social.
Previously @downingcollege.bsky.social and @newcollegeoxf.bsky.social.
www.hughburton.com | x.com/HughGABurton
Hrant P. Hratchian @hphratchian.bsky.social opinions my own | proud dad of four | quantum chem prof and VP & grad dean @ UC Merced | Michigan native
CECAM @cecamevents.bsky.social Promoting fundamental research on advanced computational methods
Angewandte Chemie @angewandtechemie.bsky.social Angewandte Chemie, a journal of the German Chemical Society (@gdch.de), is a leading journal in #chemistry published by Wiley-VCH (@wiley.com) in Weinheim, Germany
https://onlinelibrary.wiley.com/journal/15213773
Gesellschaft Deutscher Chemiker (GDCh) @gdch.de Offizieller Kanal der Gesellschaft Deutscher Chemiker (GDCh). Hier schreibt die GDCh-Öffentlichkeitsarbeit. #chemsky http://gdch.de/impressum.html
Channel of the German Chemical Society (GDCh)
Robert Pollice @robpollice.mstdn.science.ap.brid.gy Weekly #RobSelects
Assistant Professor for Computer-Aided Organic Synthesis at the Stratingh Institute for Chemistry, University of Groningen
(he/him/his)
[bridged from https://mstdn.science/@robpollice on the fediverse by https://fed.brid.gy/ ]
Nature Chemistry @natchem.nature.com A chemistry journal for cutting-edge research and analysis from @natureportfolio.nature.com. Account run by @nchemgav.bsky.social and @joansp.bsky.social
https://www.nature.com/nchem/
Royal Society of Chemistry @rsc.org With the future of the world in the balance, everyone has a role to play in making it better. How will you join in?
🌐 Website: www.rsc.org
Markus Bursch @markusbursch.bsky.social Computational Chemist at FACCTs
Kim Jelfs @jelfschem.bsky.social Professor in Computational Materials Chemistry at Imperial College (she/her).
Laura Gagliardi @gagliardilaura.bsky.social Professor at the University of Chicago. Previously at U Minnesota and U Geneva. From Italy. I value a culture of diversity and solidarity.
https://gagliardigroup.uchicago.edu/