Iñigo Iribarren
@iiribarren.bsky.social
Somehow, doctor in computational chemistry.
Currently post-doc at TU_Munchen working with
@MedBioinorgChem and Prof. Alessio Gagliardi.
Currently post-doc at TU_Munchen working with
@MedBioinorgChem and Prof. Alessio Gagliardi.
Pinned
Reposted by Iñigo Iribarren
New video, on using Packmol to generate a solvent box around a solute. Making an interface as well as a mixture of solvents.
#compchem #chemsky #packmol
youtu.be/U94Nz1IAzUk
#compchem #chemsky #packmol
youtu.be/U94Nz1IAzUk
Install and use Packmol to generate solvation box for molecular dynamics
YouTube video by Prof Nicolas
youtu.be
December 21, 2025 at 9:01 PM
New video, on using Packmol to generate a solvent box around a solute. Making an interface as well as a mixture of solvents.
#compchem #chemsky #packmol
youtu.be/U94Nz1IAzUk
#compchem #chemsky #packmol
youtu.be/U94Nz1IAzUk
Reposted by Iñigo Iribarren
🎁 It’s Day 17 of ChemSci Advent! Celebrate our 15th anniversary year with us and unwrap “Effect of size, charge, and spin state on Hückel and Baird aromaticity in [N]annulenes” by Miquel Solà et al. from Universitat de Girona!
Read it for free here: pubs.rsc.org/doi/D4S...
Read it for free here: pubs.rsc.org/doi/D4S...
December 17, 2025 at 3:48 PM
🎁 It’s Day 17 of ChemSci Advent! Celebrate our 15th anniversary year with us and unwrap “Effect of size, charge, and spin state on Hückel and Baird aromaticity in [N]annulenes” by Miquel Solà et al. from Universitat de Girona!
Read it for free here: pubs.rsc.org/doi/D4S...
Read it for free here: pubs.rsc.org/doi/D4S...
Reposted by Iñigo Iribarren
Happy to share this new preprint! :)
We introduce rapid transition state analysis that translates a vibrational mode into meaningful internal coordinate changes.
Preprint: doi.org/10.26434/che...
Code: github.com/aligfellow/g...
Graph framework: github.com/aligfellow/x...
We introduce rapid transition state analysis that translates a vibrational mode into meaningful internal coordinate changes.
Preprint: doi.org/10.26434/che...
Code: github.com/aligfellow/g...
Graph framework: github.com/aligfellow/x...
December 17, 2025 at 2:35 PM
Happy to share this new preprint! :)
We introduce rapid transition state analysis that translates a vibrational mode into meaningful internal coordinate changes.
Preprint: doi.org/10.26434/che...
Code: github.com/aligfellow/g...
Graph framework: github.com/aligfellow/x...
We introduce rapid transition state analysis that translates a vibrational mode into meaningful internal coordinate changes.
Preprint: doi.org/10.26434/che...
Code: github.com/aligfellow/g...
Graph framework: github.com/aligfellow/x...
Reposted by Iñigo Iribarren
One of my favorite projects!! Thanks Inigo for making it alive 😉 through this nice video.
Happy to share our new preprint today! And it looks so nice that I couldn't help myself and made a little video 📺
Great teamwork as always Prof. @medbioinorgchem.bsky.social Prof. Gagliardi, Dr. Wragg and Julia Stebani!
Check it out here: chemrxiv.org/engage/chemr...
Hope you like it a lot!
Great teamwork as always Prof. @medbioinorgchem.bsky.social Prof. Gagliardi, Dr. Wragg and Julia Stebani!
Check it out here: chemrxiv.org/engage/chemr...
Hope you like it a lot!
December 15, 2025 at 1:37 PM
One of my favorite projects!! Thanks Inigo for making it alive 😉 through this nice video.
Happy to share our new preprint today! And it looks so nice that I couldn't help myself and made a little video 📺
Great teamwork as always Prof. @medbioinorgchem.bsky.social Prof. Gagliardi, Dr. Wragg and Julia Stebani!
Check it out here: chemrxiv.org/engage/chemr...
Hope you like it a lot!
Great teamwork as always Prof. @medbioinorgchem.bsky.social Prof. Gagliardi, Dr. Wragg and Julia Stebani!
Check it out here: chemrxiv.org/engage/chemr...
Hope you like it a lot!
December 15, 2025 at 10:22 AM
Happy to share our new preprint today! And it looks so nice that I couldn't help myself and made a little video 📺
Great teamwork as always Prof. @medbioinorgchem.bsky.social Prof. Gagliardi, Dr. Wragg and Julia Stebani!
Check it out here: chemrxiv.org/engage/chemr...
Hope you like it a lot!
Great teamwork as always Prof. @medbioinorgchem.bsky.social Prof. Gagliardi, Dr. Wragg and Julia Stebani!
Check it out here: chemrxiv.org/engage/chemr...
Hope you like it a lot!
Reposted by Iñigo Iribarren
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
@iiribarren.bsky.social @manchester.ac.uk
onlinelibrary.wiley.com/doi/10.1002/... #Compchem #CatalystDesign
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 ....
onlinelibrary.wiley.com
November 24, 2025 at 10:01 AM
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
@iiribarren.bsky.social @manchester.ac.uk
onlinelibrary.wiley.com/doi/10.1002/... #Compchem #CatalystDesign
Reposted by Iñigo Iribarren
Looking forward to starting my independent research journey at
@cicbiomagune.bsky.social. we are going to develope new applications of #metallacages and #supramolecular #assemblies in biological systems! Exciting times are coming! Check back soon for PhD openings!
@cicbiomagune.bsky.social. we are going to develope new applications of #metallacages and #supramolecular #assemblies in biological systems! Exciting times are coming! Check back soon for PhD openings!
We are proud to announce that Dr. Guillermo Moreno Alcántar will join CIC biomaGUNE in January 2026 as a Ramón y Cajal Fellow and Group Leader of the new Supramolecular Inorganic Biosystems research group.
We look forward to welcoming him to the institute in the new year.
We look forward to welcoming him to the institute in the new year.
October 17, 2025 at 9:31 AM
Looking forward to starting my independent research journey at
@cicbiomagune.bsky.social. we are going to develope new applications of #metallacages and #supramolecular #assemblies in biological systems! Exciting times are coming! Check back soon for PhD openings!
@cicbiomagune.bsky.social. we are going to develope new applications of #metallacages and #supramolecular #assemblies in biological systems! Exciting times are coming! Check back soon for PhD openings!
Reposted by Iñigo Iribarren
Here it is. Finally. Our academic grandfather, father, daughter introduction for the « Weak Interactions in Chemistry and Biology » thematic issue in Chemical Reviews. We hope you enjoy the insightful contributions by leaders in the field as much as we did!! pubs.acs.org/doi/10.1021/...
Introduction: Weak Interactions in Chemistry and Biology
CONTENT TYPES
pubs.acs.org
October 16, 2025 at 1:26 PM
Here it is. Finally. Our academic grandfather, father, daughter introduction for the « Weak Interactions in Chemistry and Biology » thematic issue in Chemical Reviews. We hope you enjoy the insightful contributions by leaders in the field as much as we did!! pubs.acs.org/doi/10.1021/...
Reposted by Iñigo Iribarren
Happy world hagfish day, nerds!
Your car has just been crushed by hagfish: Frequently Asked Questions – Southern Fried Science
Your car has just been crushed by hagfish: Frequently Asked Questions – Southern Fried Science
Your car has just been crushed by hagfish: Frequently Asked Questions
Wait, what? Earlier today, Oregon State Police reported that a truck carrying a shipment of live hagfish overturned, spilling its slimy cargo all over the highway and damaging at least one vehicle.…
www.southernfriedscience.com
October 15, 2025 at 11:49 PM
Happy world hagfish day, nerds!
Your car has just been crushed by hagfish: Frequently Asked Questions – Southern Fried Science
Your car has just been crushed by hagfish: Frequently Asked Questions – Southern Fried Science
I guess I am stuck with MOFs for a while now then 😇
The Royal Swedish Academy of Sciences has decided to award the 2025 #NobelPrize in Chemistry to Susumu Kitagawa, Richard Robson and Omar M. Yaghi “for the development of metal–organic frameworks.”
October 8, 2025 at 10:06 AM
I guess I am stuck with MOFs for a while now then 😇
Reposted by Iñigo Iribarren
The Royal Swedish Academy of Sciences has decided to award the 2025 #NobelPrize in Chemistry to Susumu Kitagawa, Richard Robson and Omar M. Yaghi “for the development of metal–organic frameworks.”
October 8, 2025 at 9:55 AM
The Royal Swedish Academy of Sciences has decided to award the 2025 #NobelPrize in Chemistry to Susumu Kitagawa, Richard Robson and Omar M. Yaghi “for the development of metal–organic frameworks.”
Reposted by Iñigo Iribarren
Proud of this new preprint on ML-assisted Computational Workflow to the Robust Modeling of Supramolecular Metallacages in Solution | ChemRxiv - doi.org/10.26434/che...
ML-assisted Computational Workflow to the Robust Modeling of Supramolecular Metallacages in Solution
We present here an integrated computational workflow to study the behavior of selected self-assembled [Pd2L4]4+ metallacages in explicit solvents (water and DMSO) and benchmark them for future in sili...
doi.org
August 23, 2025 at 10:45 AM
Proud of this new preprint on ML-assisted Computational Workflow to the Robust Modeling of Supramolecular Metallacages in Solution | ChemRxiv - doi.org/10.26434/che...
Reposted by Iñigo Iribarren
New Master student Sophia Ling starting her project on FAPi radiohybrid compounds for theranostics! 🤗❤️
July 31, 2025 at 3:20 PM
New Master student Sophia Ling starting her project on FAPi radiohybrid compounds for theranostics! 🤗❤️
Reposted by Iñigo Iribarren
Great to receive the visit of Prof Maria Contel @contellab.bsky.social and learning on her advancements on antibody/metallodrug conjugates for cancer treatment!!! We look forward to having you back next year 🤗
June 24, 2025 at 7:38 PM
Great to receive the visit of Prof Maria Contel @contellab.bsky.social and learning on her advancements on antibody/metallodrug conjugates for cancer treatment!!! We look forward to having you back next year 🤗
Reposted by Iñigo Iribarren
Very proud of this one, first as a corresponding author and with the best people, thank you @gmalcantar.bsky.social for involving me and pushing this forward 🥳🥳 and Nina for your great work! And of course Angela for your continued support @medbioinorgchem.bsky.social 🥰
Go check out many beautiful metallacages in this review by the @medbioinorgchem.bsky.social group!
👇👇👇
www.sciencedirect.com/science/arti...
👇👇👇
www.sciencedirect.com/science/arti...
Gold metallacages: Design principles and applications
Metallacages (MCgs) are three-dimensional (3D)-supramolecular coordination complexes (SCCs) obtained by the self-assembly of metal ions with donor lig…
www.sciencedirect.com
April 10, 2025 at 4:02 PM
Very proud of this one, first as a corresponding author and with the best people, thank you @gmalcantar.bsky.social for involving me and pushing this forward 🥳🥳 and Nina for your great work! And of course Angela for your continued support @medbioinorgchem.bsky.social 🥰
Go check out many beautiful metallacages in this review by the @medbioinorgchem.bsky.social group!
👇👇👇
www.sciencedirect.com/science/arti...
👇👇👇
www.sciencedirect.com/science/arti...
Gold metallacages: Design principles and applications
Metallacages (MCgs) are three-dimensional (3D)-supramolecular coordination complexes (SCCs) obtained by the self-assembly of metal ions with donor lig…
www.sciencedirect.com
April 10, 2025 at 3:55 PM
Go check out many beautiful metallacages in this review by the @medbioinorgchem.bsky.social group!
👇👇👇
www.sciencedirect.com/science/arti...
👇👇👇
www.sciencedirect.com/science/arti...
Great week we spent!
It a been a success our Student-led Symposium Metals in Medicine!! 🤗🥂 thank you to all the invited speakers @atenasolea.bsky.social @boekhovenlab.bsky.social @apoethig.bsky.social Celia Bonnet and Stefano Leoni! Special plause to Marike Drexler who took care of all the organizational details 😉💕
April 10, 2025 at 12:48 PM
Great week we spent!
Reposted by Iñigo Iribarren
It a been a success our Student-led Symposium Metals in Medicine!! 🤗🥂 thank you to all the invited speakers @atenasolea.bsky.social @boekhovenlab.bsky.social @apoethig.bsky.social Celia Bonnet and Stefano Leoni! Special plause to Marike Drexler who took care of all the organizational details 😉💕
April 9, 2025 at 3:04 PM
It a been a success our Student-led Symposium Metals in Medicine!! 🤗🥂 thank you to all the invited speakers @atenasolea.bsky.social @boekhovenlab.bsky.social @apoethig.bsky.social Celia Bonnet and Stefano Leoni! Special plause to Marike Drexler who took care of all the organizational details 😉💕
Science has been scienced,
Presentations have been presented &
Friends have been friended.
Back home now and waiting for the next one 😎
Check the @medbioinorgchem.bsky.social go see the rest of us
Presentations have been presented &
Friends have been friended.
Back home now and waiting for the next one 😎
Check the @medbioinorgchem.bsky.social go see the rest of us
April 9, 2025 at 12:38 PM
Science has been scienced,
Presentations have been presented &
Friends have been friended.
Back home now and waiting for the next one 😎
Check the @medbioinorgchem.bsky.social go see the rest of us
Presentations have been presented &
Friends have been friended.
Back home now and waiting for the next one 😎
Check the @medbioinorgchem.bsky.social go see the rest of us
Reposted by Iñigo Iribarren
Super interesting keynote lecture by @boekhovenlab.bsky.social about self-assembly systems at the "Metal compounds for biomedical applications" student symposium organized by our group @medbioinorgchem.bsky.social
April 8, 2025 at 12:27 PM
Super interesting keynote lecture by @boekhovenlab.bsky.social about self-assembly systems at the "Metal compounds for biomedical applications" student symposium organized by our group @medbioinorgchem.bsky.social
Reposted by Iñigo Iribarren
I am thrilled to share that I have officially joined the International Editorial Advisory Board of the EurJOC!
Thank you to the Editorial Office and @chemistryeurope.bsky.social for the opportunity.
#OrganicChemistry #EditorialBoard
chemistry-europe.onlinelibrary.wiley.com/hub/journal/...
Thank you to the Editorial Office and @chemistryeurope.bsky.social for the opportunity.
#OrganicChemistry #EditorialBoard
chemistry-europe.onlinelibrary.wiley.com/hub/journal/...
European Journal of Organic Chemistry: Editorial Board
Click or tap to learn more.
chemistry-europe.onlinelibrary.wiley.com
April 1, 2025 at 11:55 AM
I am thrilled to share that I have officially joined the International Editorial Advisory Board of the EurJOC!
Thank you to the Editorial Office and @chemistryeurope.bsky.social for the opportunity.
#OrganicChemistry #EditorialBoard
chemistry-europe.onlinelibrary.wiley.com/hub/journal/...
Thank you to the Editorial Office and @chemistryeurope.bsky.social for the opportunity.
#OrganicChemistry #EditorialBoard
chemistry-europe.onlinelibrary.wiley.com/hub/journal/...
👇🏻👇🏻👇🏻
The thematic issue “Adaptive experimentation and optimization in organic chemistry” edited by Philippe Schwaller @pschwllr.bsky.social and Artur M. Schweidtmann is complete ✅.
Download the issue PDF for free with just one click: ➡️ https://www.beilstein-journals.org/bjoc/series/131?B=y
💎🔓 #BJOC
Download the issue PDF for free with just one click: ➡️ https://www.beilstein-journals.org/bjoc/series/131?B=y
💎🔓 #BJOC
March 26, 2025 at 9:22 AM
👇🏻👇🏻👇🏻
Reposted by Iñigo Iribarren
The thematic issue “Adaptive experimentation and optimization in organic chemistry” edited by Philippe Schwaller @pschwllr.bsky.social and Artur M. Schweidtmann is complete ✅.
Download the issue PDF for free with just one click: ➡️ https://www.beilstein-journals.org/bjoc/series/131?B=y
💎🔓 #BJOC
Download the issue PDF for free with just one click: ➡️ https://www.beilstein-journals.org/bjoc/series/131?B=y
💎🔓 #BJOC
March 26, 2025 at 9:02 AM
The thematic issue “Adaptive experimentation and optimization in organic chemistry” edited by Philippe Schwaller @pschwllr.bsky.social and Artur M. Schweidtmann is complete ✅.
Download the issue PDF for free with just one click: ➡️ https://www.beilstein-journals.org/bjoc/series/131?B=y
💎🔓 #BJOC
Download the issue PDF for free with just one click: ➡️ https://www.beilstein-journals.org/bjoc/series/131?B=y
💎🔓 #BJOC
Any science project
whoever made this one, it is perfect for IT work or life in general.
March 20, 2025 at 8:54 AM
Any science project