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Molecular Systems Design & Engineering

@msde.rsc.org
489 followers 1.4K following 43 posts

Molecular engineering journal from the @roysocchem.bsky.social and IChemE. 🌐 Website: rsc.li/msde-journal Published by @rsc.org

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Reposted by Molecular Systems Design & Engineering
Biomaterials Science @biomatersci.rsc.org · 06/05/2026
We're delighted to announce that @wanglabuiuc.bsky.social has been selected as the winner of the 2026 Biomaterials Science Lectureship! Read more about Hua's research on our blog 👉 blogs.rsc.org/bm/2026/05/0... Congratulations to Hua and thank you to everyone who submitted nominations!
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Reposted by Molecular Systems Design & Engineering
Polymer Chemistry @polymerchem.rsc.org · 01/05/2026
We are delighted to announce that Eva Blasco @blascolab.bsky.social (Heidelberg University) has been awarded the 2026 Polymer Chemistry Lectureship! Don't miss our interview with Eva where we discuss his research in more detail 👉 blogs.rsc.org/py/2026/04/3... Please join us in congratulating Eva!🏆
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Molecular Systems Design & Engineering @msde.rsc.org · 16/02/2026
🧪 New themed collection in #MSDE: Molecular Bioengineering From AI-designed molecules to advanced biomaterials and drug delivery systems, explore how molecular-level engineering is shaping the future of bioengineering. 🔗 pubs.rsc.org/en/journals/...
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Molecular Systems Design & Engineering @msde.rsc.org · 09/02/2026
New in #MSDE 🧪 A molecular dynamics study reveals how associated gas content and mineral type control the distribution and mobility of confined shale oil at the nanoscale — offering new insight into shale reservoir behaviour. 🔗 doi.org/10.1039/D5ME...
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Molecular insight into the occurrence characteristics of confined shale oil with associated gas
The occurrence state of shale oil in a nanoscale confined matrix of a shale reservoir significantly impacts reserve evaluation and exploitation. As an endogenous gas, associated gas markedly affects t...
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Molecular Systems Design & Engineering @msde.rsc.org · 15/12/2025
🎁 Season’s Reads from MSDE! Check out this exciting #OpenAccess paper for a festive read: Expediting field-effect transistor chemical sensor design with neuromorphic spiking graph neural networks by Junhong Chen, Claire Donnat, Yuxin Chen et al Read the full paper here 👉 doi.org/10.1039/D4ME...
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Expediting field-effect transistor chemical sensor design with neuromorphic spiking graph neural networks
Improving the sensitive and selective detection of analytes in a variety of applications requires accelerating the rational design of field-effect transistor (FET) chemical sensors. Achieving high-per...
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Molecular Systems Design & Engineering @msde.rsc.org · 08/12/2025
I’m struck by the diversity of MSDE articles over the last year. As we enter our 10th anniversary, MSDE has truly become the home of molecular engineering research. We end the year with a themed collection celebrating Juan de Pablo and exciting plans for 2026 - Claire Adjiman, Editor-in-Chief 🎉
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Molecular Systems Design & Engineering  Home-A molecular engineering journal: Building and designing systems from the molecular level.<br/><br/>Editor-in-Chief: Claire S Adjiman<br/>Impa...
A molecular engineering journal: Building and designing systems from the molecular level.<br/><br/>Editor-in-Chief: Claire S Adjiman<br/>Impact factor: 3.2<br/>Time to first decision (peer reviewed on...
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Molecular Systems Design & Engineering @msde.rsc.org · 01/12/2025
🧪New in MSDE! This study shows many atmospheric-water-harvesting studies misciting WHO and U.S. EPA drinking-water ion limits - urging for clearer, more rigorous reporting standards Great work by Brett L. Pollard, Luke A. Connal et al Read the full perspective article here 👉 doi.org/10.1039/D5ME...
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WHO said what? Non-robust standards in citing WHO and EPA drinking water guidelines
Recent publications in reputable journals have frequently contained incorrect citations of World Health Organisation (WHO) and U. S. Environmental Protection Agency (EPA) guidelines and regulations, r...
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Molecular Systems Design & Engineering @msde.rsc.org · 19/11/2025
🧬Method Spotlight MD simulations to understand the mechanism behind the enhanced thermostability of BrCas12b variant🧪 Read this insightful #OpenAccess article by Janani Sampath et al, 'Exploring the temperature stability of CRISPR-Cas12b using molecular dynamics simulations' doi.org/10.1039/D5ME...
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Exploring the temperature stability of CRISPR-Cas12b using molecular dynamics simulations
The thermal stability of CRISPR-Cas nucleases is a critical factor for their successful application in ‘one-pot’ diagnostic assays that utilize high-temperature isothermal amplification. To understand...
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Molecular Systems Design & Engineering @msde.rsc.org · 13/11/2025
🔙 #ThrowbackThursday 🧪 As we gear up for MSDE's last issue of 2025, let's revisit this #OpenAccess article from Issue 1 by Flavia Aleotti, et al, 'Is DFT enough? Towards accurate high-throughput computational screening of azobenzenes for molecular solar thermal applications'👉 doi.org/10.1039/D4ME...
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Is DFT enough? Towards accurate high-throughput computational screening of azobenzenes for molecular solar thermal applications
An efficient screening of azobenzene (AB) derivatives for Molecular Solar Thermal (MOST) applications based on ground state properties (energy stored per molecule and Z isomer stability) could be perf...
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Molecular Systems Design & Engineering @msde.rsc.org · 30/10/2025
Issue 11 of MSDE is now out🎃 Check out this cover article by Rui Zhang et al, 'Design of shape morphing of liquid crystal elastomers through pre-shaping methods' Read the full article here👉 doi.org/10.1039/D5ME...
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Design of shape morphing of liquid crystal elastomers through pre-shaping methods
Responsive shape-changing materials with driven and spontaneous transitions have wide applications in biological systems, soft robots, artificial muscles, and consumer products. Among different shape-...
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Molecular Systems Design & Engineering @msde.rsc.org · 24/10/2025
Nanotech meets sustainability🧪 This MSDE article shows how nanotechnology-enhanced soft materials must be assessed end-to-end: production → use → disposal #molecularengineering Green synthesis + design for circularity = a big difference Great work by Imalka Munaweera et al. 👉 doi.org/10.1039/D5ME...
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Lifecycle analysis of nanotechnology-enhanced soft materials in the circular economy
Nanotechnology-enhanced soft materials, ranging from polymers and gels to bio-based composites, offer improved functionality and durability across diverse sectors. As their use grows, assessing their ...
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Reposted by Molecular Systems Design & Engineering
Nanoscale Journals @nanoscale-journals.rsc.org · 08/10/2025
In honour of the 2025 #NobelPrize in Chemistry, we’ve curated a collection of impactful articles from across RSC journals on metal–organic frameworks (MOFs) 🏆 Free to read until the end of November 👉 pubs.rsc.org/en/jour...
Promotional graphic with text reading: Celebrating the 2025 Nobel Prize in Chemistry
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Molecular Systems Design & Engineering @msde.rsc.org · 17/09/2025
We were delighted to recently sponsor two poster prizes at the Molecular Engineering MRes final presentations at Imperial College London. Congratulations to Julien Alary for winning best presentation and Viveka Sivakaran for winning best poster! #MSDE #MolecularEngineering
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Molecular Systems Design & Engineering @msde.rsc.org · 16/09/2025
Don't miss "Enhanced thermal response of 3D-printed bilayer hydrogels via nanoclay incorporation" by Francis Klincewicz, Subhash Kalidindi, Siyuan Liu, Kritee Sangroula and LaShanda T. J. Korley Read the #OpenAccess paper here 👇 pubs.rsc.org/en/content/a...
pubs.rsc.org
Enhanced thermal response of 3D-printed bilayer hydrogels via nanoclay incorporation
There exist numerous opportunities to design stimuli-responsive bilayer hydrogels for enhanced actuation using simple and robust techniques. Specifically, digital light processing (DLP) 3D printing of...
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Reposted by Molecular Systems Design & Engineering
Royal Society of Chemistry @rsc.org · 09/09/2025
Do you want to stay ahead of developments in AI and learn first-hand experiences of applying them in your chemistry work? Join leading experts to discuss best practice tips for working across disciplines. Register now: rsc.li/4m2xzOU #ChemSky
ChemSpider webinar on AI in chemistry - join us on 23 September
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Molecular Systems Design & Engineering @msde.rsc.org · 04/09/2025
Don't miss "Simulation and experimental evaluation of a freestanding triboelectric layer nanogenerator for self-powered electronics" by Kuldeep Singh, Akshpreet Kaur, Preetika Sharma and Gaurav Sapra Featured on the back cover of issue 9 of MSDE pubs.rsc.org/en/content/a...
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Molecular Systems Design & Engineering @msde.rsc.org · 28/08/2025
Featured #OnTheCover of the latest issue of MSDE "Discovery of metal–organic frameworks for inverse CO2/C2H2 separation by synergizing molecular simulation and machine learning" by Daohui Zhao, Mao Wang, Zhiming Zhang and Jianwen Jiang Read the full paper here pubs.rsc.org/en/content/a...
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Molecular Systems Design & Engineering @msde.rsc.org · 28/08/2025
Don't miss "Laterally shifted dipole effect on the three-dimensional microstructures of Janus magnetic colloidal suspensions" by Jose F. Menacho-Abanto, Ubaldo M. Córdova-Figueroa and Ronal A. DeLaCruz-Araujo Featured #OnTheCover of issue 9 doi.org/10.1039/D5ME...
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Molecular Systems Design & Engineering @msde.rsc.org · 14/08/2025
We have now published our 'Outstanding Reviewers for Molecular Systems & Engineering in 2024' Editorial! You can read the Editorial here: pubs.rsc.org/en/content/a... Thank you to all of our reviewers for helping to preserve quality and integrity in our literature. 🧪 #MolecularSystemsEngineering
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Molecular Systems Design & Engineering @msde.rsc.org · 13/08/2025
New screening method for carbon capture materials: Combines DFT + PC-SAFT to evaluate adsorbents in process context, not just by properties. Tested on a cement plant case—shows how modelling + optimisation can guide smarter material choices. 🔗 doi.org/10.1039/D4ME...
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Process-based screening of porous materials for vacuum swing adsorption based on 1D classical density functional theory and PC-SAFT
Adsorption-based processes are showing substantial potential for carbon capture. Due to the vast space of potential solid adsorbents and their influence on the process performance, the choice of the m...
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Molecular Systems Design & Engineering @msde.rsc.org · 13/08/2025
Spider silk–inspired materials that stiffen when wet? This new bio-based composite jumps from 70 to 400 MPa with moisture. "A bio-inspired approach to engineering water-responsive, mechanically-adaptive materials" by LaShanda Korley & co. 🔗 doi.org/10.1039/D4ME...
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A bio-inspired approach to engineering water-responsive, mechanically-adaptive materials
Inspired by a diverse array of hierarchical structures and mechanical function in spider silk, we leverage building blocks that can form non-covalent interactions to develop mechanically-tunable and w...
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Molecular Systems Design & Engineering @msde.rsc.org · 06/08/2025
Check out this recent work by Yamil J. Colón & co. DynaMate is a modular AI framework that automates molecular research workflows—from setup to analysis. Built in Python, it’s flexible, customizable, and designed to save scientists time. 📖 pubs.rsc.org/en/content/a...
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DynaMate: leveraging AI-agents for customized research workflows
Developments related to large language models (LLMs) have deeply impacted everyday activities and are even more significant in scientific applications. They range from simple chatbots that respond to ...
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Molecular Systems Design & Engineering @msde.rsc.org · 06/08/2025
Don't miss this #OpenAccess paper by Camille Bilodeau & co! PepMNet predicts peptide properties from atomic structures—no human-crafted features needed. Great for non-natural peptides and complex mods. A big win for drug discovery. 📖 pubs.rsc.org/en/content/a...
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PepMNet: a hybrid deep learning model for predicting peptide properties using hierarchical graph representations
Peptides are a powerful class of molecules that can be applied to a range of problems including biomaterials development and drug design. Currently, machine learning-based property prediction models f...
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Molecular Systems Design & Engineering @msde.rsc.org · 30/07/2025
👨‍🔬 Adsorption in soft porous coordination polymers How do flexible linkers affect gas adsorption? This recent paper uses molecular simulations to uncover stable adsorption states in SPCPs—key for gas storage and separation. 🔗 doi.org/10.1039/D4ME... #MSDE #PorousMaterials #GasStorage
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Understanding stable adsorption states in flexible soft porous coordination polymers through free energy profiles
Soft porous coordination polymers (SPCPs) are flexible porous materials comprised of metal–organic polyhedrons (MOPs) connected by organic linkers, with potential in adsorption applications. We perfor...
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Molecular Systems Design & Engineering @msde.rsc.org · 30/07/2025
🧪 Liquid-crystalline ion conductors Self-assembling smectic phases + lithium salts = 2D ion highways ⚡️ A recent study designs nanostructured electrolytes using carbonate-based liquid crystals - promising for quasi-solid-state batteries. 🔗 doi.org/10.1039/D4ME... #MSDE #Electrolytes #MaterialsDesign
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Nanostructured liquid-crystalline ion conductors based on linear carbonate moieties: effects of oligooxyethylene and alkylene spacers on self-assembled properties and ionic conductivities
We here report rodlike liquid-crystalline (LC) molecules consisting of bicyclohexyl and linear carbonate moieties connected through flexible spacers for the development of nanostructured ion-conductiv...
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Molecular Systems Design & Engineering @msde.rsc.org · 24/07/2025
A new multi-epitope vaccine design targets drug-resistant Salmonella 🧫 Abduldayeva et al. use immunoinformatics to model a stable, immunogenic construct against meningitis-causing strains. 🔗 doi.org/10.1039/D5ME... #VaccineDesign #ComputationalBiology
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Designing a multi-epitope vaccine targeting UPF0721 of meningitis-causing Salmonella enterica serovar Typhimurium strain L-4126 by utilizing immuno-informatics and in silico approaches
Salmonellae, which pose a significant global health threat, cause a range of infections, including gastroenteritis and, in severe cases, meningitis, particularly in immunocompromised individuals. The ...
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Molecular Systems Design & Engineering @msde.rsc.org · 24/07/2025
New insights into how protein segments flip across lipid bilayers! 🧬 Park & Van Lehn use simulations to reveal how marginal hydrophobicity and charged residues guide membrane translocation - paving the way for smarter peptide design. 🔗 doi.org/10.1039/D5ME... #MembraneBiophysics #SyntheticBiology
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Bioinspired design rules for flipping across the lipid bilayer from systematic simulations of membrane protein segments
The orientation of integral membrane proteins (IMPs) with respect to the membrane is established during protein synthesis and insertion into the membrane. After synthesis, IMP orientation is thought t...
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Molecular Systems Design & Engineering @msde.rsc.org · 18/07/2025
Many congratulations Claire!
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Molecular Systems Design & Engineering @msde.rsc.org · 17/07/2025
We've collated all our recent #OpenAccess content into one place for easy access! Find the full collection here 👉 pubs.rsc.org/en/journals/...
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Molecular Systems Design & Engineering @msde.rsc.org · 16/07/2025
Featured #OnTheCover of issue 7... "Vasoactive intestinal peptide amphiphile micelle material properties influence their cell association and internalization" by Xiaofei Wang, Bret D. Ulery, & co! Read the #OpenAccess paper here 👉 pubs.rsc.org/en/content/a...
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Molecular Systems Design & Engineering @msde.rsc.org · 11/07/2025
Check out our collection of Open Access articles published in 2025! 🔓 All articles are published Gold Open Access and are completely free to read pubs.rsc.org/en/journals/...
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Molecular Systems Design & Engineering @msde.rsc.org · 07/07/2025
Featured #OnTheCover of issue 7 of MSDE! "Elucidating the role of charge transfer on semiconductor properties in a new donor–acceptor cocrystal 1,5-dihydroxynaphthalene : TCNQ" by Arkalekha Mandal, Chris Erik Mohn, Carl Henrik Görbitz, Melania Rogowska and Ola Nilsen pubs.rsc.org/en/content/a...
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Molecular Systems Design & Engineering @msde.rsc.org · 03/07/2025
Don't miss this #OpenAccess review by Jeffrey G. Saven, Kristi L. Kiick & co. 🔓 "Toward understanding biomolecular materials comprising intrinsically disordered proteins via simulation and experiment" Read the full review here 👉 pubs.rsc.org/en/content/a...
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Toward understanding biomolecular materials comprising intrinsically disordered proteins via simulation and experiment
Intrinsically disordered proteins (IDPs) yield solutions with tunable phase transition behavior and have been widely applied in designing stimuli-responsive materials. Understanding interactions betwe...
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Reposted by Molecular Systems Design & Engineering
Molecular Biomaterials Group at i3S, led by Helena Azevedo @molbiom.bsky.social · 29/04/2025
Very grateful and proud for your support @biomatersci.rsc.org + @msde.rsc.org + @rscpharmaceutics.rsc.org! Join us to explore cutting-edge science in #immunoengineering, connect with leaders and shape the future of the field!
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Reposted by Molecular Systems Design & Engineering
Biomaterials Science @biomatersci.rsc.org · 28/04/2025
We will be sponsoring the 1st MOBILIsE Symposium in Molecular Bioengineering devoted to immuno engineering along with @msde.rsc.org and @rscpharmaceutics.rsc.org 🧪⭐ 16-18 June 2025 🗓️ Submit your abstract by the 30th April! More details below 👇 @mobilise.bsky.social @i3suporto.bsky.social
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Molecular Systems Design & Engineering @msde.rsc.org · 17/04/2025
Huge congratulations to the IChemE Junior Moulton Medal winners! 🏅 👏 Lauren M. Lopez 👏 Quan Zhang 👏 Orion Dollar Check out their amazing MSDE paper here: doi.org/10.1039/D3ME... Explore all the winners of the 2025 IChemE medals👇 www.icheme.org/about-us/new... 🧪#ChemSky
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Application of automated network generation for retrosynthetic planning of potential corrosion inhibitors
Retrosynthesis is the process of designing chemical pathways from a set of reactants to a set of desired products. However, when both the pools of potential reactants and products grow to a substantia...
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Molecular Systems Design & Engineering @msde.rsc.org · 02/04/2025
Abstract submission for the Molecular Systems Engineering Workshop in Paris is now open! Submit by 23rd April! With invited talks from MSDE and Soft Matter Editor-in-chiefs Claire Adjiman and @aljcrosby.bsky.social For more information visit 👉 www.rsc.org/events/detai... 🧪 #chemsky
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Molecular Systems Design & Engineering @msde.rsc.org · 25/03/2025
Read the latest HOT articles here now! Free to access until 30th April! Now featuring work by Eva Blasco, Michael Webb, Takashi Kato and Junhong Chen rsc.li/msde-hot-art...
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Reposted by Molecular Systems Design & Engineering
Kris Kilian @kriskilian.bsky.social · 17/03/2025
I am looking forward to working with @msde.rsc.org as Associate Editor —consider submitting your latest and greatest work in molecular systems design and engineering 🧪🥼 🧫 🤩
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Molecular Systems Design & Engineering @msde.rsc.org · 17/03/2025
We are delighted to welcome Professor Kristopher Kilian (@kriskilian.bsky.social) to the Molecular Systems Design & Engineering Editorial Board as an Associate Editor!⭐ More information on Kris's research interest can be found on our webpage - www.rsc.org/journals-boo... #ChemSky 🧪
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MSDE
Editorial board member 
Associate Editor
Kristopher Kilian
University of New South Wales, Australia. 
A head shot of Kristopher is shown.
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Molecular Systems Design & Engineering @msde.rsc.org · 28/02/2025
Hello #ChemSky 👋 MSDE is now here on Bluesky and you can find us @msde.rsc.org MSDE publishes work which establishes new understanding of molecular properties and behaviours, and uses this understanding to design and assemble better materials, systems, and processes to achieve specific functions.
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