KOSTECH seminar 12.2022

Introduction and demonstration of ASAP platform for quantum mechanical modelling of materials. Advanced topics and applications of SIESTA.

REPSOL seminar 11.2022

Advanced topics of materials modelling methods REPSOL TechLab.
REPSOL TechLab training on atomistic and quantum mechanical techniques for materials modelling.

HORIZON-MSCA-2021 “Bringing Models at Different Scales to Design New Generation Fuel Cellss for Electrified Mobility (Blessed)” (2023-2026)

BLESSED aims at revolutionising the design process of next generation of PEMFCs (Proton Exchange Membrane Fuel Cells) for maximise efficiency and longevity, with direct implications for clean energy and sustainable industry/mobility.

The proposed ID-network brings together world-class academic expertise on numerical modelling and simulation in electrochemistry, reacting flows, fluid mechanics, materials, optimisation techniques and ML industrial developers.

HORIZON-MSCA-2021-DN-01. “Functional Nano-Scaffolds for Regenerative Medicine (NanoReMedi)” (2023-2026)

Project run by an International Consortium of Universities in cooperation with Companies offering an innovative PhD level training in Nanomaterials for regenerative medicine to 13 Early Stage Researchers (ESR).
The multidisciplinary projects are strongly interconnected involving different state-of-the-art technologies and methodologies: Computational chemistry; Chemical synthesis/peptide synthesis; Peptide based Nanomaterials (Soft materials/Hydrogels/Electrospinning) preparation and spectroscopic characterization; Production of vein graph; 3D-tissue fabrication; Biofilm prevention; Electrostimulated release of antimicrobial peptides.

Activa Startups “ASAP Cloud” (2022-2023)

Development of a web environment for the execution of the ASAP (Atomistic Simulation Advanced Platform) scientific software.
The project is a joint effort between FAVIT (https://favit.es/en/) and SIMUNE.

Project funded by Ministerio de Industria, Comercio y Turismo.

Economía Circular Gipuzkoa 2021  “Creation of Sustainable Conductive Bioink (BioCon)”  (2021-2022)

The BioCon project aims to create conductive ink from a novel process based on graphite/graphene exfoliation facilitated by the presence of crystalline nano-cellulose. The proposed process is economically viable, non-toxic and circular. The conductive ink created with this process is compostable, renewable and biocompatible.

The project is a joint effort between SIMUNE Atomistics and EVOLGENE (https://evolgene.com/) related to production optimization of conductive ink.

Project funded by Diputación de Gipuzkoa.

HORIZON-MSCA-2021 “Spin-orbit materials, emergent phenomena and related technology training (SPEAR)” (2021-2025)

SPEAR will create a European network of experts providing challenging, state-of-the-art training for young researchers in the field of fundamental and applied Spin Orbitronics.

Read more about it here.

The project, coordinated by CIC nanoGUNE, seeks to explore new materials for the next generation of computer memories and processors. six European academic institutions (CEA-France, ETH Zürich-Switzerland, IMEC-Belgium, U. Hamburg-Germany, Martin Luther University Halle–Germany, CIC Nanogune) and three European companies (ANTAIOS-France, QZabre-Switzerland, NanOsc-Sweden) are involved in the project.


Bikaintek (2021 – 2023)

Project Acronym: Transport
Full Project Title: Software Package Definition, Development, and Implementation
Implementation in ASAP of a range of tools related to electron transport calculations.

Module Photoion: Streamlining the study of molecular photoionization processes in time domain (2020 – 2021)

Project Acronym: Photoion
Materials modelling and simulation are becoming an integral part of product life cycle management in industry. The complexity associated with both open-source and commercial software often hampers its use in industry. The joint efforts of SIMUNE and Autonomous University of Madrid (UAM) are devoted to make Xchem package1 ready for industry. Xchem has been proved to provide reliable predictions2 and opens the way to new applications in emerging scientific disciplines, as attochemistry, singlemolecule imaging, coherent attosecond control of chemical reactions, etc.3

Read more about XChem on https://www.xchem.uam.es/xchem/ and on our web page.

1 XChem Authors: Luca Argenti, Inés Corral Pérez, Jesús González-Vazquez, Markus Klinker, Carlos A. Marante Valdeés and Fernando Martín García.
2 C. Ott et al. “Reconstruction and Control of a Time-Dependent Two-Electron Wave Packet” Nature 516, (2014) , 374-378. F. Calegari et al. “Ultrafast Electron Dynamics in Phenylalanine Initiated by Attosecond Pulses”, Science 346, (2014) 336-339. V. Gruson et al. “Attosecond dynamics through a Fano resonance: Monitoring the birth of a photoelectron”, Science 354, (2016), 734-738.
3 M. Nisoli, P. Decleva, F. Calegari, A. Palacios, and F. Martín. et al. “Attosecond dynamics in molecules”, Chem. Rev. 117, (2017), 10760-10825.

Torres Quevedo (2019-2022)

Full project Title: Definición, Desarrollo e Implementación de Software ASAP (Atomistic Simulation Advanced Platform)

COST Action CA18222 (2019 – 2023)

Project Acronym: AttoChem
Full project Title: Attosecond Chemistry
The AttoChem network will coordinate experimental and theoretical efforts to exploit the large potential of attosecond techniques in chemistry, with the aim of designing new strategies for the control of charge migration in molecules by directly acting on the attosecond time scale. This ability will be used to selectively break and form chemical bonds, thus opening new avenues for the control of chemical reactions. The results of the Action are expected to have a significant impact in several areas of chemistry, such as photovoltaics, radiation damage, catalysis, photochemistry, or structural determination.

Read more

COST Action CA17139 (2018 – 2022)

Project Acronym: EUTOPIA
Full project Title: European Topology Interdisciplinary Action
The EUTOPIA COST Action will establish a collaborative platform to approach all those problems, in the study of biological and soft matter, that feature topological characteristics. The outcomes of the research carried out thanks to the EUTOPIA Action will push forward the boundaries of our current understanding of key systems, and foster the knowledge transfer of scientific findings to industry and, ultimately, to society as a whole.

Read more

TOCHA Project (2019 – 2023)

Project Acronym: H2020-FETPROACT-2018
Full project Title: Dissipationless topological channels for information transfer and quantum metrology
The goal of TOCHA is to develop the next generation of topological devices and architectures across which information can flow without losses. This conceptually simple yet technologically and fundamentally challenging requirement is crucial for the development of technologies in fields ranging from information processing to quantum communication and metrology.
TOCHA Project

ERC Proof of Concept Grant 2017

Project Acronym: Imaging-XChem
Full project Title: Imaging-XChem: A computational package for ultrafast electronic control in chemistry
Professor Fernando Martín, professor at the Department of Chemistry of the Autonomous University of Madrid (UAM) directs the XCHEM project (XUV/X-ray lasers for ultrafast electronic control in chemistry) subsidized with the prestigious Advanced Grant of the European Research Council. The software XChem is within SIMUNE’s “Code Support Program”, framework where we identify compelling open-source codes, and we design programs to create professional ready-to-use tools with support and guarantee. XChem package compiles a set of computational tools able to provide a full quantum mechanical description of molecular ionization in the time domain by including both electronic and nuclear degrees of freedom.
Read more about XChem on https://www.xchem.uam.es/xchem/ and on our web page.

SME Instrument – 2018

Project Acronym: H2020-SMEInst-2018-2020-1
Full project Title: Advance atomic-scale simulation solutions

Read more on https://cordis.europa.eu/project/rcn/217221/factsheet/en

RETOS Colaboración 2016

SIMUNE has received funds to develop the project: SIESTA-PRO – Spanish Initiative for Electronic Simulations with Thousands of Atoms: Open Source code with professional support and warranty. The project (RTC-2016-5681-7) has been funded by the Spanish Ministry of Economy, Industry and Competitiveness and has been co-financed by the European Structural and Investment Funds with the objective to promote the technological development, innovation and quality research.

Read more about it here and here.

Torres Quevedo (2016-2019)


M-ERA.NET Transnational Call 2013

Project Acronym: NanoGraM
Full project Title: Graphene Fabrication, Integration and Metrology for Nanoelectromechanical Systems

M-ERA.NET Transnational Call 2013

Project Acronym: TCCM
Full project Title: Theoretical Chemistry and Computational Modelling

COST Action

Project Acronym: TUMIEE
Full project Title: Towards understanding and modelling intense electronic excitation

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