ChemShell
ChemShell is a computational chemistry environment for multiscale QM/MM modelling developed at STFC Daresbury Laboratory and collaborating groups around the world.
@rafal-szabla.bsky.social
Theoretical Chemist; Group leader at the Wrocław University of Science and Technology; interested in biomolecular (photo)chemistry, photoinduced electron transfer and prebiotic chemistry; avid runner; https://iam.pwr.edu.pl/people/rafal-szabla
@chemcomm.rsc.org
Urgent short communications of outstanding significance from across the chemical sciences. Email: chemcomm-rsc@rsc.org Published by @rsc.org 🌐 Website: rsc.li/chemcomm-journal
@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
@chemicalscience.rsc.org
Flagship journal for @rsc.org, open access with no publication fee, all topics in chemistry. chemicalscience-rsc@rsc.org Celebrating our 15th year in 2025! 🌐 Website: rsc.li/chemscience
@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
@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/
@ukcatalysishub.bsky.social
The UK Catalysis Hub is Consortia of universities involved in Catalysis research lead by Cardiff, Bath and Manchester. https://ukcatalysishub.co.uk/
@unpairedspin.bsky.social
Computational Chemist @maxplanck.de (MPI-KoFo) | Likes to study biomolecules in silico 🧬👩💻 | Wanderlust 🇮🇳🇩🇪
@uclchemistry.bsky.social
Inspiring the future ucl.ac.uk/chemistry/ http://instagram.com/ucl.chemistry/
@titouloos.bsky.social
CNRS senior research at the Laboratoire de Chimie et Physique Quantiques in Toulouse (France) interested in electronic structure theory & excited states
@petrslavicek.bsky.social
physical and computational chemist with interest in photochemistry, radiation chemistry and X-ray technologies
@quantumalicante.bsky.social
**Quantum & Computational Chemistry #compchem #theochem #DFT 💻🌍💭 **Scientist and Senior Lecturer at University of #Alicante, Spain. 🇪🇸☀️🥘🍤🍊⛵️⛱️ **Editor-in-Chief of Theor. Chem. Acc. (founded in 1962, the oldest journal in our field) Views are my own
@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....
@angewandtechemie.bsky.social
Angewandte Chemie, a journal of the German Chemical Society (@gdch.de), is a leading journal in #chemistry published by Wiley-VCH in Weinheim, Germany. www.angewandte.org
@avogadro.cc
Advanced molecule editor and visualizer Currently working towards Avogadro2 https://two.avogadro.cc/ https://discuss.avogadro.cc/
@geoffhutchison.net
Chemist, Scientist, Husband, Dad, Runner, Teacher. I develop Avogadro + OpenBabel to find new materials for energy applications @Pitt_Chemistry he/him
@cecclementi.bsky.social
Scientist & Scuba Diver - I love theoretical physics, sharks, and pygmy seahorses - http://www.instagram.com/clementicecilia - http://www.physik.fu-berlin.de/en/einrichtungen/ag/ag-clementi
@mjvansetten.bsky.social
principal scientist at imec first principles research on semiconductors father, husband, bassoonist, aikidoka, equestrian
@faccts.de
FACCTs is bringing the ORCA software to industry - promoting the next Quantum leaps in the Pharma, Materials and Chemical Industries. Visit us at www.faccts.de
@sebastian-mai.bsky.social
Senior scientist with @letigonzalez at University of Vienna, SHARC and iStOMPS enthusiast
@bravo-abad.bsky.social
Professor of Physics at UAM | Profesor Titular. PI of the AI for Materials Lab | Director del Laboratorio de IA para Materiales. https://bravoabad.substack.com/
@gervasiolab.bsky.social
We are the biomolecular and pharmaceutical modelling laboratory directed by Prof. Gervasio at Uni Geneva and UCL London. We develop enhanced sampling algorithms and perform simulations on systems bio-pharmaceutical interest (GPCRs, kinases, ...)
@darrkespur.bsky.social
Associate Professor in Materials Physics at the University of Bristol. Editor-in-Chief of Materials Today Communications. Father of a toddler and a cat, husband. Science fiction author, miniature painter, climber, nerd. He/him
@simonduerr.eu
Assistant Professor UAS at HES-SO Valais-Wallis 🇨🇭 🤗 HF Fellow. Working on AI, Protein Design and Open Science. Creator of bioicons.com
@fjduarte.bsky.social
Computational Chemist. Associate Professor at the University of Oxford. Organic Chemistry Fellow at Hertford College. 🇨🇱
@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
@anunesalves.bsky.social
Computational biochemist (ligand binding kinetics, crowding) Junior group leader at the Technical University Berlin Associate editor at the Journal of Chemical Information and Modeling Brazilian in Germany
@jelfschem.bsky.social
Professor in Computational Materials Chemistry at Imperial College (she/her).
@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.
@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
@radovan.xyz
theoretical chemist turned research software engineer - CodeRefinery, open science, research, software, data, computing, teaching, oceanography, computational geometry, baking, occasional 8-bit stuff - he/him
@foeroyingur.bsky.social
Associate Professor at DTU Chemistry, Technical University of Denmark (DTU) where I lead a small research group doing computational chemistry. We develop, implement, and apply multiscale and fragmentation methods to study photoactive proteins.
@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 🇳🇱🇪🇺🇬🇧
@graemeday.bsky.social
Professor, Head of Digital and Data-Driven Chemistry, School of Chemistry and Chemical Engineering at @unisouthampton.bsky.social Associate Editor at Chemical Science (@roysocchem.bsky.social) structure prediction, materials discovery
@aronwalsh.github.io
Virtual Chemist; Professor #ImperialCollege; Editor #JACS; Liúdramán; Personal Opinions; He/Him
@adrianmulholla1.bsky.social
Professor of Chemistry, University of Bristol. Computational chemistry,enzyme catalysis, biomolecular simulation,HPC,antibiotic resistance.Views my own.
@quantumviv.bsky.social
I design quantum computers @physicsstrath.bsky.social and @ccp-qc.bsky.social https://kendon.info/viv
@ccp-qc.bsky.social
Collaborative Computational Project on Quantum Computing - UKRI/EPSRC funded network linking computational scientists and engineers with quantum computing experts https://ccp-qc.ac.uk
@psdi-uk.bsky.social
Posting about all things related to Data-driven research and the Physical Sciences Data Infrastructure programme funded by EPSRC. www.psdi.ac.uk
@mikehough.bsky.social
Structural biologist and beamline scientist at Diamond light source, Hon Prof @ University of Essex. Interested in room temperature macromolecular crystallography, serial and time resolved work - and metalloproteins.
@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
@franknoe.bsky.social
Scientist, #MachineLearning and #AI for Moleculear Sciences. Scuba Diver. Loves @cecclementi.bsky.social
@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/