James O’Brien
@jamesob2.bsky.social
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📥 230
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PhD Student studying
#compchem
in the Trujillo Research Group at The University of Manchester
reposted by
James O’Brien
Cristina Trujillo
about 1 month ago
What a year. 2025 has been really tough, but also full of progress: new PhD, 6 papers, a Leverhulme grant, invited talks, new collabs (and even a break‑in at the office…). Very grateful for my team and collaborators. Time to rest and reset for 2026! 🥳
#Chemistry
#Research
#AcademicLife
#CompChem
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reposted by
James O’Brien
Cristina Trujillo
2 months ago
Excited to share our book chapter "In silico Catalyst Design within Asymmetric Organocatalysis", published with Wiley. It covers computational methods from basics to data-driven approaches.
@iiribarren.bsky.social
@manchester.ac.uk
onlinelibrary.wiley.com/doi/10.1002/...
#Compchem
#CatalystDesign
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In silico Catalyst Design Within Asymmetric Organocatalysis
This chapter focuses on the fundamental design principles that guide computational studies in asymmetric organocatalysis, emphasizing key concepts such as transition state theory, the Curtin–Hammett ....
https://onlinelibrary.wiley.com/doi/10.1002/9783527845552.ch7
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reposted by
James O’Brien
Cristina Trujillo
3 months ago
Great to see this collaborative work out in
@natureportfolio.nature.com
, led by Michael James
@manchester.ac.uk
and James Douglas
@astra-zeneca.bsky.social
Congrats to Ethan Lim and everyone involved!
www.nature.com/articles/s44...
#Chemistry
#Collaboration
#AcademicIndustry
#compchem
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Reductive radical chain initiation through the thermal generation of carbon dioxide radical anion - Nature Synthesis
Radical chain initiation strategies are fundamental to the synthesis of small molecule drugs and macromolecular materials. Here a general, thermally driven and scalable method for reductive initiation...
https://www.nature.com/articles/s44160-025-00919-z
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reposted by
James O’Brien
Nature Synthesis
3 months ago
Now online and open access: Article by Michael J. James & co-workers Reductive radical chain initiation through the thermal generation of carbon dioxide radical anion
www.nature.com/articles/s44...
#Chemsky
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Reductive radical chain initiation through the thermal generation of carbon dioxide radical anion - Nature Synthesis
Radical chain initiation strategies are fundamental to the synthesis of small molecule drugs and macromolecular materials. Here a general, thermally driven and scalable method for reductive initiation...
https://www.nature.com/articles/s44160-025-00919-z?utm_source=bluesky&utm_medium=social&utm_campaign=natsynth
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reposted by
James O’Brien
Cristina Trujillo
3 months ago
Interested in a PhD at
@manchester.ac.uk
Explore noncovalent catalysis with quantum chemistry + machine learning 🖥️🤖⚛️ Top candidates will be considered for faculty funding (deadline 19 Dec 2025). Project details 👇
#PhD
#compchem
#machinelearning
#catalysis
www.findaphd.com/phds/project...
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Advancing Noncovalent Catalysis: Synergistic Approaches with Quantum Chemistry and Machine Learning at The University of Manchester on FindAPhD.com
PhD Project - Advancing Noncovalent Catalysis: Synergistic Approaches with Quantum Chemistry and Machine Learning at The University of Manchester, listed on FindAPhD.com
https://www.findaphd.com/phds/project/advancing-noncovalent-catalysis-synergistic-approaches-with-quantum-chemistry-and-machine-learning/?p183630
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reposted by
James O’Brien
Cristina Trujillo
4 months ago
🚀 Exciting PhD in Manchester! Work with Andrew Leach, Lia Sotorrios & me, plus a placement at MedChemica Ltd. Combine computational chemistry, AI & drug design to explore how generative AI can accelerate new medicine discovery.
#CompChem
#PhDStudentship
📩
www.findaphd.com/phds/project...
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(EPSRC CASE) Elevating Matched Molecular Pair Analysis with AI at The University of Manchester on FindAPhD.com
PhD Project - (EPSRC CASE) Elevating Matched Molecular Pair Analysis with AI at The University of Manchester, listed on FindAPhD.com
https://www.findaphd.com/phds/project/epsrc-case-elevating-matched-molecular-pair-analysis-with-ai/?p188084
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reposted by
James O’Brien
Robert Pollice
4 months ago
#RobSelects
preprint of the week
#ChemRxiv
: Computer-aided design of asymmetric chalcogen-bonding catalysts for a Reissert-type reaction of quinoline.
#catalysis
https://doi.org/10.26434/chemrxiv-2025-h42tq-v2
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Computational-aided Design of Neutral Chiral Bidentate Tellurium-Triazoles for Enantioselective Chalcogen-Bonding Catalysis
This work reports a computational-aided design driven approach towards chiral chalcogen-bond donor structures able to accomplish the still unprecedented, highly challenging asymmetric chalcogen-bonding catalysis. Optimisation of the chiral central backbone in rather simple bistriazole-bistelluride-based structures to effect a bidentate binding to Lewis basic substrates was performed, leading to the identification of (R,R)-1,3-diamino cyclohexane moiety as appropriate chiral spacer. While no binding was observed for other chiral central backbones, a moderate affinity to chloride anion as model substrate was recorded for the optimised neutral, bidentate system (Ka ~50-60 M-1 in THF-d8), for which key binding features were further revealed upon computational analysis on the corresponding catalyst-chloride complex. Hence, a chiral induction using chalcogen-bond as main activation was achieved for the first time, reaching enantioselectivities of up to 11:89 e.r. (78% ee) in the chosen test anion-binding benchmark Reissert-type reaction of (iso)quinolines.
https://chemrxiv.org/engage/chemrxiv/article-details/68d029113e708a764980ceb6
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reposted by
James O’Brien
Cristina Trujillo
4 months ago
Here’s our new group photo outside the Dover St Building,
@manchester.ac.uk
! A couple of our members (Ethan and Nik) are missing from this one, but it’s great to have most of the team together. Excited for everything we’ll be working on this year! 🖥️ ⚛️
#CompChem
#AcademicLife
#GroupPic
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reposted by
James O’Brien
Cristina Trujillo
7 months ago
Amazing week in Oslo for
#WATOC2025
. Best part? Catching up with old friends and meeting new people. I shared one of our latest projects, and Diana, Tim
@jamesob2.bsky.social
, and
@juliak4czm4r3k.bsky.social
presented a poster 🥳 Time to go home!
#compchem
#phdlife
#academiclife
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reposted by
James O’Brien
The University of Manchester
8 months ago
Our UoM Bluesky community is growing! Welcome
@trujillo-group.bsky.social
@meaganoakley.bsky.social
@yuantian23.bsky.social
@miabennion.bsky.social
@jamesob2.bsky.social
💜😊
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reposted by
James O’Brien
Cristina Trujillo
9 months ago
Our Nika Melnyk presented her PhD journey at the Dublin Chemistry 3rd Year Talks 2025 and absolutely nailed it! 💥 “Catalysis of Organic Reactions Through XB-Based Organocatalysis.” Super proud of her!
@tcddublin.bsky.social
@manchester.ac.uk
#CompChem
#Organocatalysis
#ProudSupervisor
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reposted by
James O’Brien
Cristina Trujillo
12 months ago
Delighted to be part of this special issue,
#ChemPhysChem
, with this work from my students,
@jamesob2.bsky.social
and Nika Melnyk 🖥⚛️
#compchem
#catalysis
#nci
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Really enjoyed working on this project from the Trowbridge group. For anyone interested in the under appreciated chemistry of Oxenoids, make sure to check it out!
#chemsky
#compchem
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about 1 year ago
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reposted by
James O’Brien
Cristina Trujillo
about 1 year ago
Excited to see this fantastic project from Trowbridge Group published! We had so much fun contributing the computational insights
@jamesob2.bsky.social
A great exp-comp collaboration exploring targeted photoactivation of periodate for oxenoid reactivity
onlinelibrary.wiley.com/doi/10.1002/...
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Oxenoid Reactivity Enabled by Targeted Photoactivation of Periodate
The targeted photoactivation of periodate provides a novel and operationally straightforward method for accessing oxenoid-type reactivity. Computational studies have revealed a geometric transition i...
https://onlinelibrary.wiley.com/doi/10.1002/anie.202417402
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reposted by
James O’Brien
Jan H. Jensen
about 1 year ago
The vDZP Basis Set Is Effective For Many Density Functionals
www.compchemhighlights.org/2024/11/the-...
#compchem
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The vDZP Basis Set Is Effective For Many Density Functionals
Corin C. Wagen and Jonathon E. Vandezande (2024) Highlighted by Jan Jensen While this is an interesting paper, a cursory reading (like the o...
http://www.compchemhighlights.org/2024/11/the-vdzp-basis-set-is-effective-for.html
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reposted by
James O’Brien
Cristina Trujillo
about 1 year ago
📢Excited to share my work in computationally-led catalyst design as part of the
#BeilsteinTalk
series.🖥️⚛️ Really grateful for the invite and looking forward to connecting with everyone on Dec. 10. 🗓️Details below—hope to see you there.
#Catalysis
#compchem
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Glad to get to share some work now over on Bluesky. Anyone interested in Computational Catalyst Design make sure to check out this publication!
#CompChem
#Chemsky
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about 1 year ago
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reposted by
James O’Brien
Cristina Trujillo
about 1 year ago
Interested in NCIs and catalysis? Check out our paper: Computational Design of Bidentate Hypervalent Iodine Catalysts. Binding modes, functionalisations, cat design for indole Michael addition. 🎉 First paper of
@jamesob2.bsky.social
#compchem
chemistry-europe.onlinelibrary.wiley.com/doi/full/10....
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Computational Design of Bidentate Hypervalent Iodine Catalysts in Halogen Bond‐Mediated Organocatalysis
In this DFT-based study, we investigate a bidentate hypervalent iodine(III)-based system that has already undergone experimental validation. Additionally, we explore various binding-modes, functional...
https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/cphc.202400515
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reposted by
James O’Brien
Marwin Segler
about 1 year ago
go.bsky.app/Qc4frbt
Made a starter pack for computational chemists, let me know who I missed please
@jchodera.bsky.social
@olexandr.bsky.social
@jelfschem.bsky.social
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reposted by
James O’Brien
Cristina Trujillo
about 1 year ago
Check our latest paper in
@BeilsteinInstitut.hessen.social.ap.brid.gy
JOC. We explore how FLPs drive stereoselective CO2-epoxide transformations, advancing CCU technologies. Part of the "Adaptive experimentation and optimization in organic chemistry" issue. 👉
beilstein-journals.org/bjoc/article...
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Computational design for enantioselective CO2 capture: asymmetric frustrated Lewis pairs in epoxide transformations
Beilstein Journal of Organic Chemistry
https://beilstein-journals.org/bjoc/articles/20/224
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reposted by
James O’Brien
Giacomo Crisenza
about 1 year ago
Thrilled to see our first contribution out in JACS! Taciano, Roberto, Órla & Ben developed a practical, broad-scope and selective strategy for alkene 1,2-syn-difunctionalization, combining 1,3-dipolar cycloadditions with electrochemical radical activation🪡✂️ 📜🔗:
pubs.acs.org/doi/full/10....
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General Alkene 1,2-syn-Cyano-Hydroxylation Procedure Via Electrochemical Activation of Isoxazoline Cycloadducts
Stereoselective alkene 1,2-difunctionalization is a privileged strategy to access three-dimensional C(sp3)-rich chiral molecules from readily available “flat” carbon feedstocks. State-of-the-art appro...
https://pubs.acs.org/doi/full/10.1021/jacs.4c13682
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