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Congratulations to Prof. Martin Head-Gordon, who has won the 2020 Schrödinger Medal of WATOC (World Association of Theoretical and Computational Chemists)!
#compchem pic.twitter.com/7qFUwr7zyE -
Truly deserved and about time.
#compchem https://twitter.com/QChemSoftware/status/1215002708282925058 … -
Michael Herbst from CERMICS is finishing things off for this morning session with DFTK and floating point precision in quantum chemistry
#compchem pic.twitter.com/yqrfeMWyqS -
Things are going to get serious
@GDR_NBODY meeting with Mathieu Lewin from Paris Dauphine who’s going to introduce the quantum N-body problem in Mathematics#compchem#mathsarecoolpic.twitter.com/qsD2giMZ1iZobraziť toto vlákno -
First year Maddie is giving her first Snyder group meeting presentation, a refresher on QM and some useful results with efficient use of computational resources.
#compchem pic.twitter.com/Lxzv2ZPEE2 – v Northwestern University -
Congratulations to Julien Toulouse
@LCT_UMR7616@Sorbonne_Univ_ who was awarded the Annual Medal of the International Academy of Quantum Molecular Science 2019#compchem https://www.iaqms.org/news.php -
An interesting article just published in our Methods section for those who like their
#compchem with a dash of#MachineLearning - Predicting HSE band gaps from PBE charge densities via neural network functionals http://ow.ly/QHY130q825y#compphys#condmat -
Interesting article on calculating band-gaps in periodic systems with meta-GGA functionals
#CompChem https://aip.scitation.org/doi/10.1063/1.5126393 … -
The first meeting of the
@GDR_NBODY is running in Lille.#compchem pic.twitter.com/MIdoHJ45DI -
#compchem#opendata#OpenScience Not using iochem-BD yet?pic.twitter.com/hsA6iPOoxn -
An interesting bit of
#compchem work just published in Electronic Structure presents a new computational method for quantum electron-nuclear dynamic simulations combining path integral nuclear dynamics and real-time TDDFT - http://ow.ly/wDGs30q80cN#compphys#ElectronicStructure pic.twitter.com/lcqptk2wel -
Next is Miquel HUIX-ROTTLANT (ICR, Marseille)
@IcrUmr7273 who’s going to tell how to use DFT for excited states.@GDR_NBODY#compchem@CNRSpic.twitter.com/X29cORh9UP -
Our submission system for SAMPL7 stage 3 (selecting new potential PHIP2 binders for crystallography!) is now accepting uploads. https://github.com/samplchallenges/SAMPL7/tree/master/protein_ligand#stage-3-selection-of-novel-binders-from-a-database …
#compchem#SAMPL -
An excited state managing molecular design platform of blue thermally activated delayed fluorescence emitters by π-linker engineering
#compchem https://pubs.rsc.org/en/content/articlelanding/2020/tc/c9tc05550a/unauth#!divAbstract … -
As is any
#compchem method, really. And same way your word processor can autocorrect something incorrectly, your compchem methods can also make mistakes! https://twitter.com/bharatsrinivasa/status/1214920053562511361 … -
#compchem#BigData We're working hard to make conversions easy https://www.iochem-bd.org/index-conversion.jsp …pic.twitter.com/TMEAhWH2dZ -
oh, that's good to know
#compchem#theochempic.twitter.com/usulZlVZmD -
Emmanuel Giner
@LCT_UMR7616 at the@GDR_NBODY meeting presenting selecting CI methods!#compchem pic.twitter.com/OucD91KLMY -
The seminal meeting of the
@GDR_NBODY is under way! Michel Caffarel from@LCPQ_UMR5626 is starting the hostilities with a general introduction on the N-body problem in#qchem.@CNRS#compchem pic.twitter.com/gYQttnsNCb -
An exploration of how well the HSE hybrid functional can be tuned for defect calculations in layered materials, particularly in the transition from bulk to monolayer
#CompChem https://journals.aps.org/prb/abstract/10.1103/PhysRevB.100.235304 …
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