Mario Barbatti @mbarbatti.bsky.social Professor of theoretical chemistry / molecular physics at Aix Marseille University. Member of Institut Universitaire de France. Newton-X designer.🧪
Stu Cantrill @stuartcantrill.com Husband, Dad, PhD, pedant, former Chief Ed of @natchem.nature.com, now Editorial Director at @NaturePortfolio.nature.com. Wine, chemistry, publishing, words & snark. Views ranty, but all mine. #ContaminatedBlood victim (affected). He/Him
Marcel Swart @marcelswart.bsky.social ▪️P @icreacommunity.bsky.social Prof TheoChem
▪️F @rsc.org
▪️M @acad-euro.bsky.social
▪️E @ica-papers.bsky.social
▪️ORCID: https://orcid.org/0000-0002-8174-8488
▪️🇳🇱 Views my own
▪️Pronouns: he/him/his
▪️Web: @marcelswart.eu
▪️See @spinstatepapers.bsky.social
FX Coudert @nanoporous.net Senior researcher @CNRS, computational chemist. Professor @ENS_ULM @PSL_Univ. First responder & instructor @CroixRouge. (Opinions are 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
Jean-Philip Piquemal @jppiquem.bsky.social Professor of Theoretical Chemistry @sorbonne-universite.fr & Director @lct-umr7616.bsky.social| Co-Founder & CSO @qubit-pharma.bsky.social (My Views)
https://piquemalresearch.com | https://tinker-hp.org
<Matteo | Cavalleri> <He | Him | Dr> @physicsteo.bsky.social The twitter-er formerly known as @physicsteo. | Recovered Quantum Mechanic, now editing the machines that do the physics.| Brooklynite from 🇮🇹 via 🇪🇸, 🇸🇪 & 🇩🇪. | EiC @Wiley.
Portfolios: http://matteo.cavalleri.eu & https://akanaba.org/teowaits
Ellis Crawford @elliscrawford.bsky.social Scientific Editor, RSC. Views my own.
Background in computational chemistry and education.
Sci-fi, blackgaze, queer horror books, MMOs
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.
Martijn Zwijnenburg @zwijcompchem.bsky.social Engineer pretending to be a Computational Chemist working on how light and stuff interact at University College London - husband of @jelfschem.bsky.social - all views are my own 🇳🇱🇪🇺🇬🇧
Christoph Dellago @chhdellago.bsky.social Physicist, professor @univie.ac.at, computational physics, statistical mechanics, machine learning, soft matter, biking, hiking, skiing, *320 ppm. 🇪🇺
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.
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
Christoph Jacob @christophjacob.eu Professor for Theoretical Chemistry at TU Braunschweig
http://www.christophjacob.eu
Daniel Frankel @cyberplasm.bsky.social Scientist and engineer. Interested in understanding complex biological systems. Still very interested in the naked mole-rat and ion channels. Recently ex academic. Working in a synthetic biology start up. Loves thermodynamics.
Leticia González @letigonzalez.bsky.social 🇪🇸
Chemist • Professor at University of Vienna • Theoretical chemistry, quantum chemistry, excited-state dynamics •
Home of SHARC 🦈
Senior Editor of ACS Central Science •
Board of Directors, Cluster of Excellence MECS ☀️
She/her/wife/Mom of 2
G. Andrés Cisneros @cisnerosres.bsky.social Professor #compbiophys #compchem @UT_Dallas
QM/MM force fields DNA rep./modif., cancer biomarkers, ionic liquids, #SACNAS, views my own, he/él 🇲🇽🇺🇸
Adrian Roitberg @adrianroitberg.bsky.social Tries to pass as a computational chemist. Bostero fanatic. He/Him. Comments are my own and do not reflect my institution.
Francesco Turci @fturci.bsky.social Lecturer in Physics, University of Bristol (UK) 
<Joaquin | Barroso> @joaquinbarroso.bsky.social CompChemist. Baseball fanatic. Casual cyclist. Dad. #CompChem -> https://joaquinbarroso.com
Ganna (Anya) Gryn’ova 🇺🇦 @grynova.bsky.social Associate Professor of Computational Chemistry, University of Birmingham
https://www.grynova-ccc.org/
views my own
Stijn De Baerdemacker @cortogantese.bsky.social The reason why the sky is blue is #quantum. The reason why it is sometimes pink is sunsets. #theochem #xai #qubits #quovadis
Most sunsets observed in #Fredericton 🍁
Emilio Martinez-Nunez @emiliomart.bsky.social Professor of Physical Chemistry
Computational and Theoretical Chemist
https://github.com/emartineznunez/AutoMeKin
Tim Gould @timgouldsci.bsky.social @timgould_scienc on twitter
Rachel Crespo Otero @rcrespootero.bsky.social Computational Chemist. Associate Professor at UCL. Associate Editor for the Journal of Materials Chemistry C and Materials Advances (RSC).
Peter Knowles @cwantwm.bsky.social Quantum chemist at Cardiff
Miranda-Quintana group @groupquintana.bsky.social RamO(N) Miranda Quintana
Theoretical and Computational chemistry
https://quintana.chem.ufl.edu/
#chemsky #compchemsky
Karel "CaCO3" Berka @krapnik.bsky.social theoretical physical chemist, molecular modeller and chem- and bioinformatician - #AlphaFoldology enthusiast
Palacky University Olomouc, ORCID:0000-0001-9472-2589 #boardgamegeek (tweets my own) #ELIXIRCZ
Dan Gezelter @gezelter.bsky.social Thinks about chemical education, theoretical chemistry, open science, molecular dynamics, and ice. The first “Dr. Who” for the Jmol team, Bagpiper, Dad. Chemistry Professor & Department Chair @ University of Notre Dame. Posts are my own.
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
Frank 🎃hex🎃 Vázquez @fxvzquez.bsky.social Theorist, usually chemistry.
Assoc. Prof @StJohnsU Chemistry.
Pronouns: he/him/él
Mexican American. 🇲🇽🇺🇸
Michael Fischer @zeolitemifi.bsky.social Scientist working at the University of Bremen (Faculty of Geosciences)
#mineralogy #crystallography
#zeolites #compchem #adsorption
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/
Alice R. Walker @arwalker.bsky.social Associate professor of computational chemistry at Wayne State University (Detroit). Computational simulations of fluorescent biomolecules. PhD@Cisneros, PD@Martinez #bifurious
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
Kim Jelfs @jelfschem.bsky.social Professor in Computational Materials Chemistry at Imperial College (she/her).
Fred Pontes @serestranho.bsky.social Ich habe nichts zu sagen!
Postdoc at University of Leeds #computationalchemistry particularly interested in #molecularmodelling, #ionchannels and #antimicrobialresistance #nanopores
queer (he/him) 
Robert M @rmcgibbo.bsky.social Work: GPUs go brrr
Life: with @linmeneguin in Brooklyn
Alex MacKerell @alexmackerell.bsky.social Computational chemistry and biophysics. Empirical force fields, CADD, RNA, carbohydrates, and methods developments including SILCS (site identification by ligand competitive saturation, See SilcsBio LLC) and enhanced-sampling GCMC. And I surf....
Bettina Keller @bettinagkeller.bsky.social Theoretical and Computational Chemistry, Professor @FU_Berlin
Chris Oostenbrink @mms-boku.bsky.social Computational chemist at the Institute for Molecular Modeling and Simulation at BOKU in Vienna. 
Max Epstein @donmeps.bsky.social Computational chemist in NYC
Johannes Kästner @johanneskaestner.bsky.social Computational chemistry professor at @unistuttgart.bsky.social simulating reaction mechanisms, atom tunneling, astrochemistry, MachineLearning.
https://www.uni-stuttgart.de/theochem/kaestner
Gerald Monard @gmonard.bsky.social Computational Chemistry & High-Performance Computing.
Former Professor & HPC Center Director.
Now Senior Microsoft Quantum Engineer.
Views are my own.
Vera Krewald @verakrewald.bsky.social Quantum Chemistry at TU Darmstadt
Interested in unpaired electrons and their shenanigans, especially in transition metal complexes, catalysis, electron transfer, magnetism and photochemistry
Martin Rahm @rahmlab.bsky.social Professor of Theoretical Chemistry at Chalmers University of Technology in 🇸🇪 interested in chemical bonding, material prediction, and astrobiology. www.rahmlab.com
Jan Unsleber @nabbelbabbel.bsky.social Researcher and Software Engineer (Theoretical Chemistry, #CompChem, #ChemSky).
Currently: @microsoft.com Quantum 🇩🇰. Formerly: Post-Doc @ethzurich.bsky.social 🇨🇭, PhD @uni-muenster.de 🇩🇪.
Charlles Abreu @charlles.bsky.social Research Scientist @MIT
Former ChemE Prof @UFRJ and Principal Scientist @RedesignScience. #CompChem #ML4Chem #ChemSky
Jessica Andreani @jessicaandreani.bsky.social Researcher in computational biology / bioinformatics at @i2bcparissaclay.bsky.social 🇫🇷
Protein-protein, protein-RNA & protein-DNA interactions, structure & evolution
ML & DL
Biology of genome maintenance
Women/diversity in science
Personal account- V Alex Ganose @virtualatoms.bsky.social Lecturer in Chemistry at Imperial College London | Uses computers to simulate electrons
@laurenlporter.bsky.social @laurenlporter.bsky.social Investigates shapeshifting proteins with computation and experiment. Tenure-track. Mother of two. Foodie. Yoga lover. Opinions are mine.
Sylvain Gigan @sylvaingigan.bsky.social Prof. Sorbonne Université / @picolablkb.bsky.social / @lkblab.bsky.social | ENS Paris | Interested in Physics, but also imaging, computing, quantum optics and in the beauty and applications of light in general | proud dad & Husband | he/him
Vinay Nair @humblenair.bsky.social Compchemist | Drug Discovery Researcher
All posts my own
Saeed Amirjalayer @samirjalayer.bsky.social Prof. of Computational Chemistry
Heisenberg-Prof. (DFG)
Interdisciplinary Center for Scientific Computing
Heidelberg University
agamirjalayer.iwr.uni-Heidelberg.de
samirjalayer.de
Martin Stoermer @martinstoermer.bsky.social I do Medicinal Chemistry for viral proteases. Ginger cat and golden retriever dad. Football and non-cycling cycling fan. Chronic pain and immune compromised scientist on the slippery slope to retirement.
📍Brisbane, Queensland, Australia
Mike Jirout @jirout.bsky.social Passionate about health & medicine • tech • coffee & tea lover 🇦🇹🇪🇺
Marc Lensink @marclensink.bsky.social CNRS scientist computational molecular biology. Mostly talking about life, travel, science and board games, unless it's something else. 
Julia Montgomery 🪷 @jmaemontgomery.bsky.social computational protein engineering scientist 🧪
membrane protein enthusist, tamer of enzymes.
cookin' up cool science and even better recipes.
(she/her)
Sijia Dong @sijiadong.bsky.social Assistant Professor of Computational/Theoretical Chemistry @Northeastern University (Boston) | https://sdonglab.org | Twitter: @sijia_dong
Diptarka Hait @fullcialchemist.bsky.social Theoretically, chemist. Asst. Prof. of Chemistry, Columbia University and Associate Research Scientist, Flatiron Institute. https://haitgroup.com/
Daniel Saltzberg @saltzberg.bsky.social Computational structural biologist at OerthBio developing next generation agriculture products using protein degraders.
Just trying to keep up with the science and get my kids to bed on time.
Jakoah Brgoch @brgoch.bsky.social Associate Prof. occupying space somewhere between chemistry and materials science using synthesis, characterization, computation, and machine learning at the University of Houston
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.
@reinimau.bsky.social @reinimau.bsky.social Professor of #compchem/phys, University of Warwick & University of Vienna
Surface Science, nonadiabatic/quantum dynamics, ML/AI
Oliver Beckstein [he/him] @orbeckst.bsky.social Computational biophysicists at Arizona State University; MDAnalysis (@MDAnalysis.bsky.social) developer. Opinions my own.
Research Group: https://becksteinlab.physics.asu.edu/
MDAnalysis: https://www.mdanalysis.org/
Thomas Coudrat @tomsilico.bsky.social Computational chemistry and AI for drug design in biotech #compchem | CSIRO, Melbourne AU
Marwin Segler @marwinsegler.bsky.social Machine Learning, {Org, Med, Comp} Chem, RL/Planning, AI-assisted Scientific Discovery & Creativity, Music. ELLIS Scholar. Team Lead at Microsoft Research AI for Science. 2xDad
Marcos Veríssimo Alves @mverissi.bsky.social Solid-state computational physicist turned theoretical enzymologist/computational chemist. Cat dad of three.
Alexander Rose @asrose.bsky.social Scientific software engineer & computational structural biologist, #molstar web molecular graphics developer.
Felippe Colombari @colombarifm.bsky.social Computational Chemist
Molecular Dynamics | Quantum Chemistry | Machine Learning
Christina Bergonzo 🧬 @cbergonz.bsky.social Research Chemist. Food motivated. Being a scientist/mom takes up all my time. She/her. #compchem Views are my own!
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
Grimme Lab @grimmelab.bsky.social Development and application of efficient computational chemistry methods - based @unibonn.bsky.social.
This account is managed by group members of Prof. Stefan Grimme.
Gerard JP van Westen @gjpvwesten.bsky.social KNCV Gold Medal 2023.
Exploring drug space with AI 💪,
Professor of AI & Med Chem in Leiden, Computational Drug Discovery, http://cddl.nl, Opinions are my own.
Liz Decolvenaere @tallakahath.bsky.social Computational chemist with a focus on QM, Force Fields, and how ML can aid in both. Also: Cosplayer, LARP writer, birder, occasional science communicator, and several other things. She/they.
COSMO Lab @labcosmo.bsky.social Computational Science and Modelling of materials and molecules at the atomic-scale, with machine learning.
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
Micaela Matta @micaelamatta.bsky.social #compchem | organic semiconductors | functional biomaterials | polymers | @mdanalysis core dev | made in Sardinia 🏳️🌈 she/her
Élise Duboué-Dijon @elisedd.bsky.social CNRS researcher working at the Laboratoire de Biochimie Théorique (LBT), in the Institut de biologie physico chimique (IBPC) in Paris.
#RNA #Enzymes #compchem #molecularSimulations
mia @miarosenfeld.bsky.social machine learning drug discovery scientist @ iambic tx | neuralplexer developer
computational biophysicist, glycoscientist, feminist, jewish, lover of sufjan stevens. she/they 🏳️🌈 ✡︎
📍 sf/nyc
Guilherme M. Arantes @garantes.bsky.social Professor & Scientist @uspoficial.bsky.social 🇧🇷. Visiting @mit.edu. Scholar @ieausp.bsky.social. Computational (bio)chemistry and biophysics.
Web: http://gaznevada.iq.usp.br
🐦 : x.com/ArantesLab
🎵 : www.dinamicas.art.br
Matthieu Schapira @mattschap.bsky.social Prof @ U. Toronto - PI @ SGC - CACHE challenges - Computational chemistry- Structural bioinformatics - Biophysics
Meagan Oakley @meaganoakley.bsky.social computational chemist. never met an actinide I didn't like
🇨🇦👩💻⚛ DKO Research Fellow @ University of Manchester
Christof Jäger @cmjaeger.bsky.social Computational Chemist, drug developer, scientist, husband, dad of 3, Ex-Academic, Austrian, raised in Ger, lived in the UK, arrived in Sweden
Josh Pottel @jpottel.bsky.social Toddler/Baby Dad | Comp. Chemist | CEO | MolForecaster | previous: PDF @UCSF, PhD @McGillChemistry | 🇨🇦 | Montrealer | Sports fan | all opinions are my own.
Ed Sherer @hartreefocker.bsky.social Executive Director of DSCS Digital Insights at Merck & Co., Inc.; comp chemist; firefighter; MN alum; Midwest born.
https://www.linkedin.com/in/ed-sherer-b6b5994
Bastian Bjerkem Skjelstad @skjelstad.bsky.social Computational chemist at Max Planck Institut für Kohlenforschung. Reaction mechanisms and catalysis
Lisa Pecher @lisipea.bsky.social Coordinating manager of @gdch.de divisions | Formerly @angewandtechemie.bsky.social | PhD in computational chemistry | DE&I advocate | musician | nerdy about tea, board games, synthesizers, and sci-fi | 🏳️🌈 she/her (views are my own)
Jan Hermann @hrmnn.net Computational chemistry & physics, electrons, deep learning 🚲☕️♟️ Microsoft Research AI for Science · https://hrmnn.net
Fernanda Duarte @fjduarte.bsky.social Computational Chemist. Associate Professor at the University of Oxford. Organic Chemistry Fellow at Hertford College. 🇨🇱
Dimitris Kolokouris @dimkol94.bsky.social ⚪️ Structural Biochemist studying Membrane Transport in Metabolic and Neuronal Disorders @UCPH
⚪️ CryoEM❄️🔬 comp. biophysics 🖥️ biochemistry🧪
⚪️ PhD at Oxford in Structural Biology | Newstead Lab
⚪️ blues player 🎸 and dad music enthusiast
Renana Poranne @aromaticist.bsky.social Computational chemistry prof using phys org and machine learning to study aromatic molecules; mom; opera singer; music-lover; bookworm; cupcake connoisseur.
Carlos M. Jimenez-Muñoz @michael11.bsky.social PhD. candidate in Theoretical Chemistry at TU Darmstadt 🇩🇪 I Dipl.-Chem at Yachay Tech🇪🇨 | Pelotero ⚽️ y Calistenista 🧘 | #ChemSky
Bernardo de Souza @bernadsz.bsky.social Nature lover. Curious turned scientist. Part of the ORCA development team. Now bringing Quantum Theory and Molecular Physics to the real world at @faccts-orca.bsky.social
https://scholar.google.com.br/citations?user=U6szjgMAAAAJ&hl=pt-BR
Steffen Wolf @herrflow.bsky.social Professor of Computational Biology. Theoretical Biophysicist. Family father, uniting Europe and Asia. Part-time writer, musician and Pen&Paper GM. This is my private account - all views are my own.
Dr. Hab Sophie Sacquin-Mora @sacquin-mo.eurosky.social CNRS research director modelling #Proteins.
Lab. Biochimie Théorique UMR8266, IBPC
#WomanInSTEM
Website: https://lbt.cnrs.fr/people/sophie-sacquin-mora
Popularization blog (in french): https://topoftheprots.com/
Stefan Gugler⚗️化学 @stevain.bsky.social theoretical chemist and ml person 日本語おK خلض
George Giambasu @ggiambasu.bsky.social Theoretical chemist.