SIMUNE Atomistics S.L. accelerates R&D and product development by solving the complexity of materials modeling. We bridge the gap between advanced atomic scale simulation and industrial application, providing clients with a powerful dual offering of specialized software and expert services.
Our software portfolio includes the versatile ASAP platform, ideal for general use and teaching, J-OCTA, for multiscale modeling, and Gaussian for high-accuracy molecular properties.
The service component offers custom simulation projects that deliver immediate results and proof-of-concept data, alongside specialized training programs designed to develop in-house modeling capabilities for industrial R&D teams.
Furthermore, SIMUNE serves as your industrial partner in European training and research proposals, facilitating secondments for students over defined periods. This collaborative approach ensures the transfer of highly specialized and transversal skills, with clear scientific objectives aligned for both your research team and SIMUNE’s strategic goals.
On-demand HPC clusters for atomistic simulations
On-demand and tailored HPC clusters to run atomistic simulations without the maintenance burden of in-house servers. We followed the tutorial below but explored how to install and run DFT codes in the clusters instead [...]
First-principles simulations of materials with SIESTA
The SIESTA school will be held online in the week of June 28th - July 2nd, 2021. Yann Pouillon (SIMUNE) will provide an overview of SIESTA compilation and deployment, in particular with the ESL [...]
SIESTA for high-performance materials simulations
New developments in SIESTA code for high-performance materials simulations will be presented at 5th MaX Webinar of the Flagship Codes series on SIESTA code, on 22 September. Starting from 15:00 CEST the core of [...]
COST Action Attochem Meeting
On September 9-11 September 2020, SIMUNE is participating as invited speaker in the 1st Annual Workshop of CA18222 COST Action & Joint WG meeting on Attosecond Chemistry, AttoChem. Read more on http://atom.ubbcluj.ro/attochem/. [...]
SIMUNE’s COST Action Projects
SIMUNE will be involved in two COST Action projects: Attosecond Chemistry: To study electron dynamics in chemical reactivity, to investigate photoinduced charge migration in relevant molecular systems, and to image fast structural changes in [...]
