I have some bittersweet news: I won't be starting my faculty career in the Chemical Engineering Department at Carnegie Mellon University. Come Sept., I will be joining the School of Chemistry at @ucddublin.bsky.social as an Ad Astra Fellow and Asst. Prof. of "digital chemistry". #ChemSky #CompChem

I'm trying to find a book on computational chemistry and dft, that had practical exercises in each chapter, meant to make small programs. But I can't remember the name. Anyone knows which book it could be? It's from around 2000-2010 I believe. Thanks! #academicchatter #compchem #chemsky

Hi, #compchem people!

I would like to do some Markov state analysis for my MD simulations. What are the software tools people use for this these days? I used to use HTMD or PyEmma, but neither of these has been updated in years and they are a bit difficult to get going... Any ideas?

#ChemSky #CompChem #Sustainability

RE: https://bsky.app/profile/did:plc:llqbczc6w5m7hnqufyzcqzhr/post/3ldlgkg6c2k2x

Postdoctoral Research Associate -3y- Data-driven design of mixed conductors

King's College London

3-year #EPSRC funded #postdocjobs with @micaelamatta @kclchemistry working on data-driven design of mixed conductors! #bioelectronics #compchem

See the full job description on jobRxiv: https://jobrxiv.org/job/kings-college-london-27778-postdoctoral-resear...
https://jobrxiv.org/job/kings-college-london-27778-postdoctoral-research-associate-3y-data-driven-design-of-mixed-conductors/?feed_id=86965

Read a new #review in #Nature Review Materials by Thomas Heine @tudresden with Xinliang Feng from MPI halle and coworkers on Electronic and #quantum properties of 2D organic crystals.

#2D #crystal #materials #chemistry #polymers #compchem #nanomaterials #science #nano #magnetism #electronic

https://www.nature.com/articles/s41578-024-00740-8

Postdoctoral Research Associate -3y- Data-driven design of mixed conductors

King's College London

3-year #EPSRC funded #postdocjobs with @micaelamatta @kclchemistry working on data-driven design of mixed conductors! #bioelectronics #compchem

See the full job description on jobRxiv: https://jobrxiv.org/job/kings-college-london-27778-postdoctoral-resear...
https://jobrxiv.org/job/kings-college-london-27778-postdoctoral-research-associate-3y-data-driven-design-of-mixed-conductors/?feed_id=85429

It's vitally important to encourage and promote the endeavours of the next generation of researchers, as they are the future, whether this be at an event or in the lab.

It's great to see more and more initiatives popping up in the community that focus on this, which helps to ensure the future of #NMR looks bright!

@bioinformatics @biophysics @chemistry @compchem @nmrchat @strucbio

THE FIRST ELEMENT – AUGUST 2024

Experience professionally engineered online #NMR software for FREE!

#NMROnline – ELEMENTS will be released one element at a time to ensure quality output.

Let's Begin.

@bioinformatics @biophysics @chemistry @compchem @nmrchat @strucbio

This summer, begin to experience what happens when a graphic designer and a software engineer (and NMR spectroscopist), work together to produce an industry-grade, modern, vibrant software solution.

@bioinformatics @biophysics @chemistry @compchem @nmrchat @strucbio

Feedback from a renowned european academic institution, after discussing #NMROnline (the company, and our online #NMR software), and how it has been built by 2 people, in just 4 years.

@bioinformatics @biophysics @chemistry @compchem @nmrchat @strucbio

1/n Proud to present the first #prototype of our Rechenkraft.net Molecular #AR Environment at this year's #IdeenExpo (8th-16th June/#Hannover): An #OpenSource system based on the @tiltfive hardware to visualize #molecular structures in #3D.
#DIYbio #lab #instruments #DIYchem #AugmentedReality #chemistry #bioinformatics #CompChem

Reuben has released a web page in anticipation of us revealing our software engineering results!

https://www.nmronline.uk

@bioinformatics @biophysics @chemistry @compchem @nmrchat @strucbio

Reuben has released a web page in anticipation of us revealing our software engineering results!

https://www.nmronline.uk/

@bioinformatics @biophysics @chemistry @compchem @nmrchat @strucbio

We have an important week ahead, full of tech, designs, meetings and deadlines!

It's what we've been waiting for, so…

@bioinformatics @biophysics @chemistry @compchem @nmrchat @strucbio

ENGINEERING BREAKTHROUGH!

At the moment, all I can say…

@bioinformatics @biophysics @chemistry @compchem @nmrchat @strucbio

Hi all #PyMol users! I am using the new PyMol 3 to check some MD trajectories. Where is the setting to change playback speed? I can't watch my simulations at 4 frames/second, it is just a very fast mess.

We're looking forward to a summer full of #NMR fun, and finally sharing what we have done!

@bioinformatics @biophysics @chemistry @compchem @nmrchat @strucbio

Let's start at the very beginning, a very good place to start…

@bioinformatics @biophysics @chemistry @compchem @nmrchat @strucbio

Today, I presented an overview of #NMR and #NMROnline to an audience of near 200, at a leading UK PLC.

It thankfully went well!

@bioinformatics @biophysics @chemistry @compchem @nmrchat @strucbio

#biochemistry#bioinformatics #biology #biophysics #chemistry #CompChem #LifeSciences #metabolomics #NMRChat #physics #spectroscopy #StructuralBiology