Lab of Comp Chem and Mol Graph

@GiEmmePi1 @JCIM_JCTC @gagliardi8 Congrats Giovanni!

Thrilled and honored to join the Editorial Advisory Board of the Journal of Chemical Theory and Computation @JCIM_JCTC ! Huge thanks to the Editor-in-Chief @gagliardi8 for this opportunity. Looking forward to contributing to such a prestigious journal!

@QuantumGrain @RimolaAlbert @Berta_Bachs @ChemPhysChem @gerard_pareras Huge and nice effort! Congrats to QG guys

Check out the cover designed by @Berta_Bachs for our recent publication at @ChemPhysChem Full article available at: …mistry-europe.onlinelibrary.wiley.com/doi/full/10.10… @gerard_pareras @RimolaAlbert #Astrochemistry #compchem #Astrocatalysis

@astrochemdisc @JPerrero @Ilsastellar @Divs_astrowise Great interview to Jessica Perrero showing how computational chemistry can go hand in hand with experiments in the astrochemical context!

This month's episode of Astrochem Coffee is out now and packed with guests! Co-hosts @Ilsastellar and Alex Byrne interview Jessica Perrero, @Divs_astrowise, and Théo Guillaume about their science, and we take a look at FTMW history in the percolator! coffee.astrochem.net

It's a go for the third day at #chitel2024! We start the day with Prof. S. Pantaleone (@labccmg) on the modelisation of drug 💊 delivery systems

Binding energies of ethanol and ethylamine on interstellar water ices: synergy between theory and experiments - now published in Physical Chemistry Chemical Physics pubs.rsc.org/en/content/art…

@NBalucani Ma a Cuneo mai??

O a Firenze fra due giorni florenceastrobio.wixsite.com/school

Nel caso siate a Messina lunedì prossimo 😃

@QuantumGrain @JoanEnrique11 @gerard_pareras How to get the QuantumGrain sweatshirt?

Today first research talks by @JoanEnrique11 about RRKM theory, @gerard_pareras about AstroCatalysis and Stefano Ferrero about Metadynamics.

This week QuantumGrain is doing a retreat in a wonderful place with amazing views in Andorra. 🏔⛰️ The group leader, @RimolaAlbert, started the internal meeting with an introductory talk about the project. #QuantunGrainretreat #Astrochemistry #Compchem

¿DE DÓNDE VIENE LA LUNA? Ese orbe que nos ha acompañado por siempre, iluminando nuestras noches y encendiendo la imaginación de amantes, poetas y científicos por igual ¿De dónde ha venido? Ha habido varias hipótesis que buscan explicarlo. --- © Agencia Espacial Japonesa (JAXA)

Here we are, folks -> Exploration of the Conformational Scenario for α-, β-, and γ-Cyclodextrins in Dry and Wet Conditions, from Monomers to Crystal Structures: A Quantum-Mechanical Study mdpi.com/2577782 #mdpiijms via @IJMS_MDPI #compchem #cyclodextrins #conformations #qm

@LabPavan @mattiaperr Very impressive indeed!

Fresh @ J. Chem. Eng. Data the new work of @mattiaperr! 🥳🤩 We tested SwarmCG to automatically optimize rigid 3-site water models onto multiple microscopic (exp. g(r))+macroscopic thermodynamic properties, hitting the physical limits of such models!🧐🤯 pubs.acs.org/doi/10.1021/ac…

@RimolaAlbert @Berta_Bachs @QuantumGrain @IJMS_MDPI @ERC_Research Congrats! This is huge

You are all invited to the free International workshop and NIS Colloquium “Heterogeneous catalysis based on naturally occurring materials: from prebiotic chemistry to applications” in Torino, 28/11. Register: shorturl.at/ekCM5 @RimolaAlbert #prebioticchem #hydroxyapatite

@QuantumGrain @RimolaAlbert @gerard_pareras @Mat_TR @VittorioB_ @Berta_Bachs Congrats to all of you guys!

QuantumGrain team participated to the Interstellar Matter Workshop held in the Hokkaido University in Sapporo Japan, during last week. Our members contributed with different talks and poster presentations! #Astrochemistry #CompChem

@marcellobaricco @ufscaroficial @demaufscar @HycareP @dipchim @unito Congrats

In Brasil tomorrow to talk about #hydrogen at @ufscaroficial @demaufscar presenting @HycareP of @dipchim @unito

@marcellobaricco @UNavarra @UMontium @HycareP @dipchim @unito Congrats!

At @UNavarra for @UMontium presenting @HycareP in @dipchim @unito! elmundoqueviene.es

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Well done @marta_bee and thanks to the amazing coworkers @Riccardo_Ferre Dr Stefano Pantaleone Cecilia Gho Prof Valentina Brunella #cyclodextrinmodelling #multiscale #quantummechanics #xTB #DFT #hostguest #polymers #scienceisfun #scienceisexchange

Computational Study on the Water Corrosion Process at Schreibersite (Fe2NiP) Surfaces: from Phosphide to Phosphates | ACS Earth and Space Chemistry pubs.acs.org/doi/10.1021/ac… Stefano Pantaleone rocks! Well done @labccmg @NBalucani @RimolaAlbert @QuantumGrain #compchem #schreibersite

Adsorption of HCN on cosmic silicates: a periodic quantum mechanical study - now published in Physical Chemistry Chemical Physics pubs.rsc.org/en/content/art… Well done Niccolò Bancone &co! @labccmg @QuantumGrain @RimolaAlbert #compchem #prebioticchem #hcn #forsterite #cosmicgrains