Could a gentle soul please send me the pdf for this awesome paper on DCM-catalyzed amide formation?? Our govt seems to have forgotten to pay editorial subscriptions for the last 3 years... #chemsky #academicchatter #academicsky doi.org/10.1021/jacs...

Reappraising Dichloromethane: Uncovering a Hidden Coupling Reagent for Activating Carboxylic Acids in Direct Amide Synthesis

Abstract. Amide bonds are essential in biology and chemistry, yet their synthesis often requires expensive reagents or harsh conditions. We report that dic

doi.org

Short video showing #julia tools to parse Orca output files and get Löwdin charges and spins just from the optimized geometries in a relaxed surface scan. #compchem #chemsky youtu.be/E3MnlHahj84

Molecular Dynamics of Polymers with Julia: parse Orca output for charges

YouTube video by Prof Nicolas

youtu.be

I'm glad my "proposed method or framework" and "specific technical challenge addressed" were of interest to you!

My quest to make an MD package for polymers is taking me to unsuspected places. I am now doing DFT relaxed surface scans on alkenes and biphenyls with various substituents to try to find general ways of predicting torsion parameters. Next it will be alkanes and dienes with uncommon substituents

In case this reaches new people, reposting my first video on MD of Polymers with Julia series, showing a project I'm working on to generate polymer structures and do MD with them in a more or less automatic way. #julia #compchem #compchemsky #science #chemsky #academicchatter youtu.be/OrYavnmyyOo

Molecular Dynamics of Polymers with Julia - Intro

YouTube video by Prof Nicolas

youtu.be

A few flowers from my garden. Spring is close! The peach tree looks really good for this year!

This video shows the process I use to create a monomer geometry to for the polymer generation script, and highlights many of the things to take into consideration. #compchem #chemsky #science #julia

Nicolas @nicolasn.bsky.social · last wk.

New video on building a polymer chain from a monomer (NIPAM) using #Julia #compchem #chemcraft #molly.jl youtu.be/m19H9u39svk

New video on building a polymer chain from a monomer (NIPAM) using #Julia #compchem #chemcraft #molly.jl youtu.be/m19H9u39svk

Molecular Dynamics of Polymers with Julia: Setting Up the Chain Builder for NIPAM

YouTube video by Prof Nicolas

youtu.be

I had two good news today! One is that a paper I'm a co-author in got accepted! The other is more on the personal side. Plus, I made a couple of figures and wrote a few paragraphs of a paper I've been trying to finish for months. Still missing one figure and some stuff in the SI.

💰 Funding alert for Associate and Assistant Professors with caregiving responsibilities! Apply now to access resources that help maintain research group productivity during parental leave. Program details: acceleration.utoronto.ca/programs/car...

My MD program is getting quite complicated, I think I'm duplicating a lot of existent functionality.

Short teaser for the next video on MD of polymers with Julia. I've been improving the linear polymer generator module, and now I can generate starting XYZ files for subsequent MD. #compchem #julia #compchemsky #science youtu.be/VbRFpzY-js4

Teaser: Molecular Dynamics of Polymers with Julia

YouTube video by Prof Nicolas

youtu.be

Small video update on atom typing and future implementing of GAFF, as well as using Orca compound scripts to obtain forces from relaxed surface scans. #julia #compchem #compchemsky #science #chemsky #polymer youtu.be/Hkrxcvv3r5I

Molecular Dynamics of Polymers with Julia - An update on atom types and where the project is going

YouTube video by Prof Nicolas

youtu.be

Nicolas @nicolasn.bsky.social · 3w ago

This is already the second video on the series, where I go a little bit deeper on the code and what it does. #julia #compchem #compchemsky #science youtu.be/CgHZgsZynr4

This is already the second video on the series, where I go a little bit deeper on the code and what it does. #julia #compchem #compchemsky #science youtu.be/CgHZgsZynr4

Molecular Dynamics of Polymers with Julia - What the code does so far

YouTube video by Prof Nicolas

youtu.be

Nicolas @nicolasn.bsky.social · 3w ago

New video! An intro to a molecular dynamics project for polymers using #Julia #JuliaMolSim #Molly.jl This is an overview of the idea and in future videos I will delve into the code, and the progress of the project! #compchem #chemsky #science #compchemsky youtu.be/OrYavnmyyOo

New video! An intro to a molecular dynamics project for polymers using #Julia #JuliaMolSim #Molly.jl This is an overview of the idea and in future videos I will delve into the code, and the progress of the project! #compchem #chemsky #science #compchemsky youtu.be/OrYavnmyyOo

Molecular Dynamics of Polymers with Julia - Intro

YouTube video by Prof Nicolas

youtu.be

This is a slightly more visually polished simulation of tetralactic acid. I still don't know how to change the orientation of the axis, which obscures the molecule. The FF parameters are only ballpark, but at least the molecule doesn't explode! #compchem #Julia #molly.jl #orca

Nap time!

I've been building an MD interface using Molly.jl and #Julia. So far the FF parameters are incomplete and there are several missing things, but the (long term) idea is to be able to take arbitrary xyz files and generate a forcefield on the spot and run MD. This is dilactic acid. #compchem

Celebrating Argentina's independence day with a barbecue with the family.

My wife and I interviewed today by zoom a candidate for a graduate scholarship. At the end he said goodbye Prof. Neuman and goodbye Luci wtf???

We are improving our setup to measure fluorescence in corrole polymer nanoparticles. Using a homemade UV filter we really improve the sensitivity of the camera. Still need some way to reduce the parallax error. #realtimechem #chemsky

Gallium corrole crystals!! First ones we make in the lab! #realtimechem #chemsky #science

For #fluorescencefriday a short video of the first gallium corrole we made in our group. It's hard to tell in the column but the Ga complex is much more fluorescent than the free base corrole #realtimechem #chemsky

Purifying the corrole! It looks pretty doesn't it? #realtimechem #fluorescence #chemsky

Nicolas @nicolasn.bsky.social · 2mo ago

It's not the most #fluorescent of my videos but there has to be at least 300 mg of #corrole in that flask! #fluorescencefriday #realtimechem #chemtwitter

Give me the most 80s song you can think of youtu.be/FTQbiNvZqaY?...

Toto - Africa (Official HD Video)

YouTube video by TotoVEVO

youtu.be

Martin Stoermer @martinstoermer.bsky.social · 2mo ago

Give me the most 80s song you can think of youtu.be/SwYN7mTi6HM?...

It's not the most #fluorescent of my videos but there has to be at least 300 mg of #corrole in that flask! #fluorescencefriday #realtimechem #chemtwitter

Well it turns out that an hypothesis I had been running on for months, even designing future work on, was based on a mistake in interpretation. Doesn't kill the paper but I have to leave a large section out and rethink the aim. 1/2

It's funny this worked! Disregard or Ignore no longer worked. #AIFail #Google

It's a complete mystery *I write on my phone*

The New York Times@nytimes.com · 3mo ago

Students in the U.S. are performing worse than their peers were 10 years ago, according to new, district-level test score data released Wednesday. nyti.ms/4nqZtGP

Is anyone here expert in BODIPY synthesis? Could I ask them some questions? #chemsky #realtimechem #chemistry