Petr Touš
@touspetr.bsky.social
PhD Student at the ČervinkaGroup @cervinkagroup.bsky.social, University of Chemistry and Technology in Prague
Reposted by Petr Touš
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
December 5, 2025 at 7:55 AM
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....
Reposted by Petr Touš
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. 🥈
November 27, 2025 at 8:56 AM
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. 🥈
Reposted by Petr Touš
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
October 13, 2025 at 2:33 AM
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
Reposted by Petr Touš
Is sulphur an odd guy in #molecular_crystals? Read more in our @pccp.rsc.org paper: pubs.rsc.org/en/content/a...
September 30, 2025 at 6:41 AM
Is sulphur an odd guy in #molecular_crystals? Read more in our @pccp.rsc.org paper: pubs.rsc.org/en/content/a...
Reposted by Petr Touš
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
June 26, 2025 at 7:50 PM
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
Reposted by Petr Touš
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
June 25, 2025 at 12:27 PM
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