Now in Lisbon, attending at the 3rd #BEST-CSP workshop bringing experiment and simulation together in #CrystalStructurePrediction for #MolecularCrystals #PhysChem #CompChem 3workshopbestcsp.campus.ciencias.ulisboa.pt

Our group just returned from the 3rd International Symposium on Chemical #Thermodynamics for Young Researchers, held in an authentic spiritual atmosphere of an ancient convent in Laurino, Italy. Congrats to Petr for his talk award! #ISCTYR #PhysChem

We are proud to be a part of an exciting collaboration on development of new #nanoscopy for analysis of #electrode surfaces. Our #moleculardynamics simulations helped to validate the novel method. Read more in @natmater.nature.com #CompChem rdcu.be/fihL9

Optical nanoscopy of spatiotemporal metal stripping cooperativity at single-ion and subparticle resolution

Nature Materials - Complex coupled ion–electron interfacial processes are poorly understood but crucial to battery dynamics. Here an ion-localization optical nanoscopy that enables single-ion...

rdcu.be

Check out how such notorious glass formers as #IonicLiquids can be tamed by #CrystalStructurePrediction in our recent #JCTC @pubs.acs.org paper. Thanks to @graemeday.bsky.social for a fruitful collaboration! #CompChem #chemsky pubs.acs.org/doi/10.1021/...

Crystal Structure Prediction for Aprotic Ionic Liquids – Searching for the Unknown

Ionic liquids (ILs) represent an extensively studied class of materials. Nevertheless, their solid state has often been overlooked, leading to frequent knowledge gaps about their phase behavior or cry...

pubs.acs.org

Enjoying participation at the #Walden_panel for young researchers on #ionic_liquids at the University of Latvia in Riga!

We are taking up a challenge with the #BEST-CSP blind test of predictions of physical properties of #molecular_crystals. Let's see what we can achieve before May. best-csp.eu #COSTactions #CompChem #PhysChem

Home - BEST-CSP | COST Action CA22107

BEST-CSP | COST Action CA22107. Bringing Experiment and Simulation Together in Crystal Structure Prediction.

best-csp.eu

Read about how we tamed bulk molecular liquids by Monte Carlo simulations and the coupled-clusters theory. Now in #JCTC by @pubs.acs.org. #compchem #physchem pubs.acs.org/doi/full/10....

Introducing the Coupled-Cluster Theory to the Amorphous World of Liquids and Their Thermodynamic Simulations

Amorphous molecular materials are ubiquitous, spanning drugs, semiconductors, or solvents. Large predictive capabilities of quantum-chemical simulations of structural and thermodynamic properties and ...

pubs.acs.org

Our team enjoyed the Students' scientific conference at @vschtpraha.bsky.social again. We contributed two presentations about modeling molecular crystals this year, earning a silver medal. 🥈

Now in the Windy City! Going to talk about our first-principles models of proton transfers in crystals of biogennic molecules at #ECS248 #ECSChicago #CompChem

Is sulphur an odd guy in #molecular_crystals? Read more in our @pccp.rsc.org paper: pubs.rsc.org/en/content/a...

We are in Bologna! Participating at the 2nd #BEST-CSP workshop. best-csp.eu/news/2nd-wor... #CompChem #MolecularCrystals

We are at #WATOC2025! Presenting two contributions about our development of #AbInitio #MonteCarlo simulations for molecular liquids and about peculiarities of #CrystalStructurePrediction for #IonicLiquids. #CompChem #PhysChem

A seal of excellence for our fresh graduate student Veronika! She was awarded with the Josef Novák prize at @vschtpraha.bsky.social for her Master thesis dealing with #molecular_dynamics simulations of inner dynamics and glass transitions in #porous_liquids. Congrats! #CompChem #PhysChem

Today contributing to #MQM2025 in #Kyoto! Representing the #EcoStore project solved at @vschtpraha.bsky.social and promoting our recent work about efficient in silico modeling of #molecular_crystals from #jctc @pubs.acs.org: pubs.acs.org/doi/10.1021/... #CompChem #PhysChem

Dynamic disorder in #molecular_crystals can be a good servant, but also a bad master! Read more in our new highlight paper in @crystengcomm.rsc.org #compchem #physchem pubs.rsc.org/en/content/a...

Hello world! @cervinkagroup.bsky.social is now on BlueSky!