Software for Chemistry & Materials B.V., SCM

Software for Chemistry & Materials B.V., previously known as Scientific Computing and Modelling N.V., (SCM) is a scientific software SME with a proven track record translating scientific advances into commercial success, having served as a bridge between academia and industry for over two decades. Its scientific areas of expertise include Density Functional Theory (DFT) methodology for finite and periodic systems (SCM has pioneered DFT in chemistry), spectroscopic properties in molecules and solids, all-electron basis sets throughout the periodic table, relativistic effects, methods beyond DFT, DFTB and TD-DFTB, force field-based schemes such as ReaxFF, embedding and hybrid methods, and reaction field models. 

The company’s strength has traditionally lied in electronic structure methods, its flagship product being the well-known ADF package. Originating in the 1970’s, ADF allows modelling molecules, surfaces and bulk with accurate but computationally expensive DFT methods. In recent years the company has been broadening its scope towards approximate, faster methods, capable of dealing with longer time scales and larger systems. 

University College London, UCL

With a global reputation for excellence in research, the University College London (UCL) is committed to delivering impact and innovations that enhance the lives of people in the UK, across Europe and around the world. It is consistently placed in the global top 20 universities across a wide range of rankings (currently 10th in the QS World University Rankings with a score of 92.9). Established in 1923, the Department of Chemical Engineering at UCL hosts a diverse portfolio of research activities encompassing a broad range of scales from the molecular to the complex systems level. 

Using a mix of experimental, theoretical, and computational tools, research in the department targets significant challenges in three focal areas: Energy and CO2, Sustainable Advanced Manufacturing and Health & Environment. UCL is dedicated to harnessing its exceptional research for positive social and economic benefit. To this end, it has established UCL Business PLC (UCLB), a wholly-owned subsidiary of UCL, which helps industry and business make the most of UCL innovations. Through licensing technologies & innovations, creating shared-risk joint-venture businesses, and utilising UCL’s specialist Subsidiaries, UCLB promotes and supports the transfer into industry of expertise and knowledge over a wide range of disciplines. 

Fraunhofer Gesellschaft zur Förderung der angewandten Forschung e.V., Fraunhofer

The Fraunhofer Society (FhG) is a recognized non-profit research organization, which takes its name from the researcher, inventor and entrepreneur Joseph von Fraunhofer (1787-1826). Founded in 1949, the FhG currently comprises 72 Fraunhofer-Institutes with nearly 26600 employees at 40 different locations in Germany as well as research centers and representative offices in Europe, USA and Asia. The FhG undertakes applied research in future-oriented projects with the aim of finding innovative solutions to issues concerning the industrial economy and society in general. 

Fraunhofer-Institute for Manufacturing Technology and Advanced Materials (IFAM, located in Bremen; and Fraunhofer Institute for Mechanics of Materials (IWM, located in Freiburg; are taking part at ReaxPro project. IFAM and IWM are the coordinators of the European marketplaces projects VIMMP ( and Marketplace (, respectively. 


BASF’s products and solutions contribute to conserving resources, ensuring good nutrition, and improving quality of life. The aim of the company is to strengthen its position as the world’s leading chemical company. Innovations based on chemistry will play a key role in three areas: resources, environment and climate; food and nutrition; quality of life. In 2016 BASF spent more than €1.8 billion on research and development worldwide, of which more than two thirds are expended in Europe. Around 114,000 employees work on contributing to the success of our customers in nearly all sectors and almost every country in the world. We operate six Verbund sites as well as 352 additional production sites worldwide and generated sales of more than €57 billion in 2016. The research department Digitalization in Research and Development brings together BASFs experts in data science, knowledge, and scientific modeling. 

Core activities are the fostering and implementation of digital tools and methods within the innovation chain as well as a strong push to Industry 4.0 activities. BASF SE has substantial experience in publicly funded research and currently participates in more than 50 cooperation projects with funding coming from either the Federal Republic of Germany or European Union.

Johnson Matthey PLC, JM

Johnson Matthey is a global specialty chemicals company and a leader in sustainable technologies, founded 200 years ago in London. Johnson Matthey’s principal activities are the manufacture of autocatalysts, heavy-duty diesel catalysts and pollution control systems, catalysts and components for fuel cells, catalysts and technologies for chemical processes, fine chemicals, chemical catalysts and active pharmaceutical ingredients, and the marketing, refining, and fabrication of precious metals. More than half of JM’s products have a direct environmental benefit, a figure that is set to increase, as a key part of the company’s growth strategy is to focus on emerging environmental opportunities.

Politecnico di Milano, PoliMi 

Founded in 1863, Politecnico di Milano (PoliMi) it is the largest school of architecture, design and engineering in Italy. The students currently enrolled at the university are about 37000; among them 4000 are international students. As of 2019, PoliMi is ranked as the 16th best engineering and technology university in the world (6th in Europe, 1st in Italy) in the QS World University Rankings. 

The Department of Energy (DoE), established in 2008, joins together different skills existing at PoliMi in various fields of engineering to provide convenient solutions to the complex problems that currently affect the energy sector. It is a structure with few counterparts in the European context as width of capabilities and depth of knowledge. The possibility to combine the activities of 16 research groups and over 350 people into a single structure allows to provide, through an interdisciplinary approach, convenient solutions to the complex problems of the energy sector, now experiencing large importance and strong strategic relevance. In particular, the Laboratory of Catalysis and Catalytic Processes is a leading laboratory in the field of catalysis and chemical reaction engineering, with full access to several facilities, including equipment for catalyst preparation, characterization and several rigs for catalyst testing, as well as an in-house computational facility.

Haskoli Islands, UI

The University of Iceland, established in 1911, is a progressive educational and scientific institution, with total revenue of 88.2 M€ per year. Nearly four hundred undergraduate and graduate degree programs are offered at the University. The total number of students is over 14000, thereof 500 Ph.D. students. Many of the university’s research projects target sustainable energy, effective energy use and reduction of harmful emissions. Currently, the University of Iceland is participating in 23 7th Framework projects, 11 of which are Marie Curie projects, and 18 H2020 projects, 5 of which are Marie Skłodowska-Curie projects.

The Science Institute of the University of Iceland is an independent financial entity associated with the University of Iceland and presents the infrastructure for research in Chemistry, Physics, Mathematics and Geosciences at the University of Iceland. Most graduate students and post-docs hired to work on research in these areas at the University of Iceland are employees of the Science Institute.

Kemijski  Institut, NIC

The National Institute of Chemistry (NIC) ( is a leading Slovenian research institution in the field of chemistry and related sciences. It has 330 employees carrying out research work in 9 departments & 2 infrastructure centres; 149 of these have doctorates of science. Basic and applied research is oriented towards the fields of long-term importance to both Slovenia and the world: biotechnology, environmental protection, structural and theoretical chemistry, analytical chemistry, materials research, and chemical engineering, through which the institute is in line with the needs of the domestic chemical, pharmaceutical, tire, and food industries. The work of the Institute is also in line with the priority thematic areas of the EU Framework Programme for Research and Innovation, Horizon 2020, which places an emphasis on genomics and biotechnology for health, nanotechnology, quality and safety of food, as well as nutrition, sustainable development, and global change. 

The Institute offers high-level research equipment, allowing researchers to engage in even the most cutting-edge research challenges at the global level. Some equipment infrastructure is the only one of its generic kind in Slovenia, while TEM microscope and NMR spectrometer are the largest single investments in a research equipment piece in the Southeastern Europe region. NIC has established the ties with the top global engineering research centres and universities.

SURFsara B.V., SURFsara

SURFsara (SME) is the National Supercomputing and e-Science Support Center in the Netherlands. Among SURFsara’s customers are all of the Dutch universities, a number of large research, educational and government institutions, and the business community. The mission of SURFsara is to support research in the Netherlands by the development and provision of advanced ICT infrastructure, services and expertise. 

SURFsara provides expertise and services in the areas of High Performance Computing, e-Science & Cloud Services, Data Services, Network support, and Visualisation. SURFsara hosts the large national infrastructure services, i.e. the Dutch national Supercomputer service (Bull bullx system, 1.843 Pflop/s), the National Compute Cluster (Dell/Fujitsu cluster, 263 TFlop/s extended with a 1.026 (SP) TFlop/s GPU island), large data storage facilities and services and all important national grid services.

Netherlands e-Science Center, NLeSC

The Netherlands eScience Center is the Dutch national center of excellence for the development and application of research software to enable digitally enhanced research. We are convinced that research in every academic discipline can be improved by taking advantage of available digital technology. We take a multidisciplinary approach, combining our deep knowledge of both academic research and software development to help define and solve research challenges. We share our ideas and the tools we develop. Together with a wide range of partner organizations, we advance not just our research projects, but the state of academic research in general.


Fraunhofer-Institut für
Fertigungstechnik und Angewandte
Materialforschung IFAM
Bereich Klebtechnik und Oberflächen
Adhäsions- und Grenzflächenforschung
AG Applied Computational Chemistry

Wiener Straße 12 | 28359 Bremen
Telefon +49 421 2246-487 | Fax -430

Dr. Welchy Leite Cavalcanti


© Fraunhofer IFAM-ReaxPro 2020

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A Horizon 2020 Industrial Leadership Project

ReaxPro: Software Platform for Multiscale Modelling of Reactive Materials and Processes is a LEIT project in the call DT-NMBP-09-2018 – Accelerating the uptake of materials modelling software (IA), under grant agreement 814416.