Who we are

SIMUNE is a company expert in ATOMISTIC SIMULATIONS. We offer our services to leading industrial, academic and research customers who work with materials (semiconductors, energy storage, new compounds, etc.). We train researchers on atomic scale simulation techniques, cooperate with them in complex simulation challenges and give them professional support in order to accelerate and optimize material design processes.

SIMUNE was launched as a joint venture of a group of scientific experts and the Nanoscience Cooperative Research Center CIC nanoGUNE (www.nanogune.eu). SIMUNE is based at the nanoGUNE facilities in Donostia – San Sebastián (Spain).

We provide computer simulation services to companies developing innovative and cutting-edge technology based on the properties of materials at atomic scale.

What we do

We believe that searching for new materials or improving the properties of existing ones will make a difference for companies of very diverse sectors such as, electronics, energy, automotive, aerospace, and pharmaceutics. The use of computer simulations will bring about cost and time savings for our customers, particularly, during the early stages of product development, by shortening the usually long and expensive experimental processes.

We provide ad-hoc materials simulations for industries through expert advice, using the right tools for each application, giving your team valuable know-how training as well as developing tailored computer software for your particular applications/needs. Our tools are mainly (but not only) based on ab initio techniques that allow us to calculate and simulate the properties of the materials from first principles. These simulations allow the optimization and characterization of the properties of existing materials or the design and development of new ones.

The Team

Daniel Simo
Daniel SimoChief Executive Officer
Dr. Mónica García-Mota
Dr. Mónica García-MotaScientific Manager
Dr. Federico Marchesin
Dr. Federico MarchesinProduct Manager
Dr. Yann Pouillon
Dr. Yann PouillonInnovation Architect
Dr. Anna Kimmel
Dr. Anna KimmelBusiness Development
Dr. Peter Koval
Dr. Peter KovalSimulation Software Code Developer
Dr. Ask Hjorth Larsen
Dr. Ask Hjorth LarsenSimulation Software Code Developer
Jinxuan You
Jinxuan YouPhD Student enrolled in the TOCHA Project
read more about the TOCHA project


Julen Albizuri Lasa
Julen Albizuri LasaSimulation Software Code Developer
Joseba Celaya Rodriguez
Joseba Celaya RodriguezCode Developer
Ignacio Lara Saez
Ignacio Lara SaezCreative Assistant
Dr. Pablo López Tarifa
Dr. Pablo López Tarifa SIESTA-PRO collaborator of SIMUNE at Centro de Física de Materiales - CSIC-UPV/EHU
Dr. David López-Durán
Dr. David López-DuránSIESTA-PRO collaborator of SIMUNE at CIC nanoGUNE
Dr. Pablo Aguado
Dr. Pablo AguadoSIMUNE's collaborator at the Queen's University Belfast
Adan Piñeiro
Adan PiñeiroSoftware Code Developer
Dr. Joseba Alberdi Rodriguez
Dr. Joseba Alberdi RodriguezSimulation Software Code Developer

Board of Experts

Prof. Emilio Artacho
Prof. Emilio ArtachoHead of the Theory group at nanoGUNE and Professor of Theoretical Mineral Physics at the Cavendish Laboratory of the University of Cambridge
Prof. Pablo Ordejón
Prof. Pablo OrdejónDirector of the Institut Catalá de Nanociència I Nanotecnologia (ICN2) and Head of the Theory and Simulation Group
Dr. Juan José Palacios
Dr. Juan José PalaciosAssociate Professor of Condensed Matter Physics at the Autonomous University of Madrid (UAM)
Prof. José María Soler
Prof. José María SolerProfessor at the Autonomous University of Madrid (UAM)
Prof. Francisco J. Garcia Vidal
Prof. Francisco J. Garcia VidalProfessor of Condensed Matter Physics at the Autonomous University of Madrid (UAM)

Collaboration Network

Dr. Tomah Sogabe
Dr. Tomah SogabeAssociate Professor, i-Powered Energy Research Center, The University of Electro-Communications, Tokyo, Japan
Dr. Elena Formoso
Dr. Elena FormosoPostdoctoral Fellow, Donostia International Physics Center - DIPC, Donostia - San Sebastián, Spain
Expert in simulation of biological systems.
Dr. Adrià Gil
Dr. Adrià GilResearch Fellow, collabor at CIC Nanogune in the BIO Area
Dr. Daniel Sánchez-Portal
Dr. Daniel Sánchez-Portal SIESTA-PRO collaborator of SIMUNE at Centro de Física de Materiales - CSIC-UPV/EHU
Prof. Javier Junquera
Prof. Javier JunqueraSIESTA-PRO collaborator of SIMUNE at Universidad de Cantabria
Dr. Zeila Zanolli
Dr. Zeila ZanolliRamon y Cajal Fellow at ICN2 & TOCHA project collaborator
Prof. Fernando Martín
Prof. Fernando MartínSIMUNE collaborator within the XChem project
Dr. Fernando Aguirre
Dr. Fernando Aguirre
Dr. Nick Papior
Dr. Nick PapiorHPC Specialist at DTU Compute, Kongens Lyngby, Denmark

Become a collaborator

If you have already a recognised scientific career in materials-related simulations and think you could collaborate with us, please, do not hesitate to contact us, we want to know about you.

Contact Us

Have any questions?

We are happy to hear from you. We adjust our support to meet the users requirements and provide solutions to their specific problem.

Contact Us