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SIMUNE Atomistics Leader in
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with NEGF formalism
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SIESTA Pseudo and Basis Set Database Learn More SIESTA Ab-initio Simulations Large Biological Systems SIESTA Ab-initio Simulations Electron Current in Molecules SIESTA Package TranSIESTA

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.

2Oct 2023

SIESTA School 2023

CECAM Flagship School. This online event is aimed at students and researchers from different disciplines who already use, or plan to use, SIESTA code to simulate properties of matter at the atomic scale. [...]

1Oct 2023

J-OCTA seminar

Dr. Federico Marchesin presents ASAP platform at the J-OCTA seminar: Fundamentals and trends in materials design using ab initio simulation. An event to gather J-OCTA and SIESTA Modeler from the academic and industrial user [...]

10Jun 2023

BiD4BESt – Network Training Event

BiD4BESt – Network Training Event 5th – 9th June 2023, Donostia International Physics Centre DIPC, San Sebastian, Spain. The student engaged in a training session with SIMUNE ATOMISTICS on "Documenting scientific codes and tutorial [...]

1Jun 2023

Expoquimia 2023

SIMUNE is participating in the "Expoquimia" event. June 2026 The exhibition connecting industry, society and sustainability to transform the chemical sector. https://www.expoquimia.com/ 

29May 2023

E-MRS 2023 Spring Meeting

SIMUNE Atomistics is at the E-MRS 2023 Spring Meeting, Strasbourg Convention Center, May 29 - June 2, 2023 https://www.european-mrs.com/meetings/archives/2023/2023-spring-meeting