QUANTORGANICS: Three-body reaction (3BR)

NVE AIMD simulation of the three-body reaction (3BR) forming CH3CHO via: i) H + CO (+CH3) –> HCO + CH3 –> CH3CHO

Technical details: CP2K code; at the PBEsol-D3(BJ) theory level; core electrons were described with the Goedecker–Teter–Hutter pseudopotentials while valence with the double-ζ DZVP-MOLOPT-SR-GTH Gaussian basis set; cut-off set of 500 Ry; timestep of 0.1 fs; simulation timescale of 1 ps; initial temperature of 10 K; Total of 1153 atoms (water ice model with 384 H2O molecules/unit cell); use of 64 CPUs to run the simulation lasting a total of 24 real hours.

3rd Best Poster prize in PISACMS2022. Congratulations Jessica!

3rd Best Poster prize in PISACMS2022. Congratulations Jessica!

Our group member Jessica Perrero has received the 3rd best poster prize in the Paris Internaional School on Advanced Computational Materials 2022, where she presented the work on Non-energetic ethanol formation via CCH reaction with interstellar H2O ices. Very top!

QUANTUMGRAIN: co-organizor of the International congress “Chemical Processes in Solar-type Star-Forming regions”

QUANTUMGRAIN: co-organizor of the International congress “Chemical Processes in Solar-type Star-Forming regions”

In the context of the AstroChemical Origins (ACO ITN H2020 project, http://www.aco-itn.org)]http://www.aco-itn.org  , the DOC ERC (https://doc.osug.fr/), the SIRC ANR (https://francoisdulieu.wixsite.com/sirc-anr) and the ERC QuantumGrain project (https://www.quantumgrain.eu/), we are organizing a conference entitled «Chemical Processes in Solar-type Star-Forming Regions», in Toulouse, France, 5-9th of June 2023.

The website (https://aco-conference2023.sciencesconf.org/) will be opened for registration on September 1st, 2022.

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And the 2022 ACS Astrochemistry Outstanding Dissertation Award 🏆 goes to…

The recipient of the 2022 ACS Astrochemistry Outstanding Dissertation Award is our group member and PostDoctoral researcher Dr. Joan Enrique-Romero for his PhD thesis dissertation entitled «Surface chemistry of molecules of astrophysical interest: theory and simulations» (link). Joan developed his PhD thesis in the «Institut de Planétologie et Astrophysique de Grenoble» (France) and the «Universitat Autònoma de Barcelona» (Spain) under the supervision of Cecilia Ceccarelli and Albert Rimola in the «Dawn of Organic Chemistry» (visit DOC’s web page here) and the «Quantum Grain» groups.

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Massive participation of QUANTUMGRAIN in the ISM2021 Workshop

Massive participation of QUANTUMGRAIN in the ISM2021 Workshop

Most of the QUANTUMGRAIN members attended and participated in the Workshop in Interstellar Matter 2021, a hybrid event organized by the Naoki Watanabe’s Group of the Institute of Low Temperature of Sapporo (ILTS). Very interesting meeting.

Let’s see if next time we can attend in person!

Congratulations Joan!!!

Congratulations Joan!!!

Our member, Joan Enrique-Romero, has defended successfully his PhD thesis entitled «Surface chemistry of molecules of astrophysical interest: theory and simulations» in cotutelle and supervised by Cecilia Ceccarellia (Univ. Grenoble) and Albert Rimola (Univ. Autònoma de Barcelona). Great thesis, great defense and… great party afterwards!