#computational chemistry

[teet-swea]

I’ve finally committed to a PhD program to study quantum dynamics!! I’m genuinely so hyped to get started hehehe.

[buffmrtumnus]

So I've been on a nightcore resurgence due to the ongoing trench crusade bit (greek orthadox tau) and... I can't help but notice my compchem code is working better on the days I play some. Less errors, smoother, faster.

I... do the machine spirits like nightcore?

Am I... am I accidentally pleasing the Machine God?

[questiontoallanswers]

A collaborator told me in a meeting that the “oil layer” they’ve been modeling as hexane in our simulations is actually carbon tetrachloride in the experiment we want to match, and I wanted to yell in the middle of the Zoom call… In what world are we getting the same local electric fields at the oil/water interface from those two molecules… “Carbon tetrachloride wasn’t available in CHARMM.” Okay, but other force fields exist! So now I get to go find out if OPLS carbon tetrachloride and TIP4P water are accurate enough force fields to not be miscible.

[chattingwithmodels]

Coming up in Chemistry

TL;DR (Summary)From 2025–2035, chemistry hardware will undergo significant transformation driven by automation, artificial intelligence, miniaturization, and powerful computational resources: Intelligent Automation: Labs will widely adopt AI-driven robotic systems (“self-driving labs”) to accelerate experiments, enhance reproducibility, and improve efficiency, reshaping traditional…

[thewomancallednova]

okay so at my job we send inputs to like the big central cool computer to let the program run on the inputs. and after its done it sends the output back to our computer. buuut there is a command to look at the in-progress output on the big central cool computer and that command is qpk, which i think is intended to mean like. peek. pk. get it. you take a lil peek at the output. but. for some reason my brain has started interpreting it as peck. as in. give a lil peck on the cheeck. and now im thinking im giving my output a lil peck on the cheeck for good luck and fast convergence and results that are accurate within 1 kJ/mol.

[whats-in-a-sentence]

Professor Peter Schwerdtfeger of Massey University (New Zealand) is currently searching for chiral molecules that exhibit energy differences between their enantiomers (figure 17.33), and he is using high-level computational chemistry as his primary technique.

"Chemistry" 2e - Blackman, A., Bottle, S., Schmid, S., Mocerino, M., Wille, U.

[innonurse]

SandboxAQ buys Good Chemistry in order to accelerate AI simulation platform for drug discovery

- By InnoNurse Staff -

SandboxAQ announced today the acquisition of Good Chemistry, a prominent computational chemistry firm that uses AI, quantum, and other sophisticated technologies to speed drug discovery and materials design.

Read more at SandboxAQ/PRNewswire

///

Ultrahuman, a developer of smart rings, has announced the launch of a home 'health' tracker (TechCrunch)

DeepBrain AI creates an AI avatar to help persons with disabilities (DeepBrain AI/PRNewswire)

Data management: Perspecta introduces ProviderDirectoryA (Perspecta/PRNewswire)

[cheekios]

Rationing Insulin.

Blood sugar reading this morning. The average blood sugar reading should be between 60mg/dl - 100mg/dl. I am terrified of not being able to administer my insulin simply because I was too poor to afford it. I am strongly in need of community help.

CA: $HushEmu

PP: emuslayter@gmail.com

I am happy to announce I raised $33 🎉 I only need $417 to get my prescription

[lelaaaaaaaa]

[ravings-of-a-mad-scientist]

Scientist Stereotypes

Biologist: Can't do math

Theoretical Physicist: Can’t do anything but math

Geologist: Rock collection addict

Military Scientist: Meet the Engineer TF2

Archeologist: Thinks about the Roman Empire more times a day than most men think about sex 

Sexologist: Thinks about sex more times a day than most men think about the Roman Empire

Chemist: A pyromaniac and/or is very fun at parties

Science Communicator: Is only fun at parties when everyone else there are nerds

Mycologist/Entomologist: They are VERY interested and passionate about gross things and THAT IS YOUR PROBLEM

Computer Scientist: gay

[teet-swea]

Being a theoretical chemist is so funny because you get all the hard parts of chemistry (quantum/statistical mechanics, chemical kinetics, etc.), but I barely get to shoot chemicals with lasers.

[secondwheel]

Who else agrees? A similar post for the programming languages

[cyanogen-miasma]

nerd fight

my money's on geologist or engineer but I'm the one making the poll so I can't vote

feel free to reblog with reasons why you think your chosen STEM nerd would win in a fight against all the others

edit: for some reason I can vote

[reneeub]

do you see the vision

[thewomancallednova]

Oh you think my new-found voice euphoria-induced obsession with recording myself reading poetry is gonna interfer with my studying for my imminent exams? Fuck that I'll just record myself reading Introduction to Computational Chemistry by Frank Jensen 3rd edition and then recite the whole thing in perfect girl voice at to my examiner next week!