| Juha Vaara | Ph.D., Professor, leader of the theory group, Unit leader |
| Ville-Veikko Telkki | Ph.D., Docent, Academy Research Fellow, leader of the experimental group |
| Anu M. Kantola | Ph.D., University Researcher |
| Perttu Lantto | Ph.D., Docent, University Researcher |
| Pär Håkansson | Ph.D., Postdoctoral Researcher |
| Sanna Komulainen | Ph.D., Postdoctoral Researcher |
| Jiří Mareš | Ph.D., Postdoctoral Researcher |
| Anne Selent | Ph.D., Postdoctoral Researcher |
| Petr Štěpánek | Ph.D., Postdoctoral Researcher |
| Mateusz Urbanczyk | Ph.D., Postdoctoral Researcher |
| Vladimir Zhivonitko | Ph.D., Postdoctoral Researcher |
| Jukka Jokisaari | Ph.D., Docent, Professor Emeritus |
| Juhani Lounila | Ph.D., Docent, University Lecturer Emeritus |
| Maryam Arianpouya | M.Sc., Ph.D. student |
| Asadullah Javed | M.Sc., Ph.D. student |
| Roya Khalili | M.Sc., Ph.D. student |
| Yashu Kharbanda | M.Sc., Ph.D. student |
| Otto Mankinen | M.Sc., Ph.D. student |
| Megha Mohan | M.Sc., Ph.D. student |
| Petri Peuravaara | M.Sc., Ph.D. student |
| Ari Pyykkönen | M.Sc., Ph.D. student |
| Jyrki Rantaharju | M.Sc., Ph.D. student |
| Marcin Selent | M.Sc., Ph.D. student |
| Sharif Ullah | M.Sc., Ph.D. student |
| Ilari Ainasoja | undergraduate |
| Markku Alamäki | undergraduate |
| Samuli Antinoja | undergraduate |
| Jari Havisto | undergraduate |
| Sami Hiltunen | undergraduate |
| Tiia Jacklin | undergraduate |
| Jari Markkanen | undergraduate |
| Joni Pennanen | undergraduate |
| Jouni Sarala | undergraduate |
| Marko Tuomela | undergraduate |
| Perttu Tuovinen | undergraduate |
| Jere Vuorinen | undergraduate |
| Pauli Vähäkangas | undergraduate |
| Juha Ahola | University of Oulu, Finland |
| Oleg Antzutkin | Luleå University of Technology, Sweden |
| Ladislav Benda | Technische Universität Berlin, Germany & Université de Lyon, France |
| Petr Bouř | Institute of Organic Chemistry and Biochemistry, ASCR, Czech Republic |
| Wei Cao | University of Oulu, Finland |
| Andrew Cooper | University of Liverpool, UK |
| Sonia Coriani | Denmark Technical University, Denmark |
| Graeme M. Day | University of Southampton, UK |
| Jim W. Emsley | University of Southampton, UK |
| Sami Franssila | Aalto University, Finland |
| Li-juan Fu | Jilin Sport University, China |
| Christian Gösweiner | Graz University of Technology, Austria |
| John V. Hanna | The University of Warwick, United Kingdom |
| Matti Hanni | Research Unit of Medical Imaging, Physics, and Technology, University of Oulu |
| Ivo Heinmaa | National Institute of Chemical Physics and Biophysics, Estonia |
| Christian Hilty | Texas A&M University, USA |
| Marko Huttula | University of Oulu, Finland |
| Marek Ilczyszyn | Wrocław University, Poland |
| Mirja Illikainen | University of Oulu, Finland |
| Martin Kaupp | Technische Universität Berlin, Germany |
| Igor Koptyug | Novosibirsk State University, Novosibirsk, Russia |
| Jozef Kowalewski | Stockholm University, Sweden |
| Danuta Kruk | University of Warmia and Mazury in Olsztyn, Poland |
| Risto Laitinen | University of Oulu, Finland |
| Moreno Lelli | Université de Lyon, France |
| Malcolm Levitt | University of Southampton, UK |
| Juho Lintuvuori | The University of Edinburgh, UK |
| Claudio Luchinat | University of Florence, Italy |
| Geoffrey R. Luckhurst | University of Southampton, UK |
| Jörg Matysik | University of Leipzig, Germany |
| Tyler Meldrum | The College of William & Mary, USA |
| Marketa Munzarova | Masaryk University, Czech Republic |
| Ulla Gro Nielsen | University of Southern Denmark, Denmark |
| Miika Nieminen | University of Oulu, Finland |
| Patrick Norman | Linköping University, Sweden |
| Giacomo Parigi | University of Florence, Italy |
| Patricio Provasi | University of Northeast, Argentina |
| Michal Repisky | University of Tromsø, Norway |
| Timo Repo | University of Helsinki, Finland |
| Kari Rissanen | University of Jyväskylä, Finland |
| Antonio Rizzo | CNR Pisa, Italy |
| Michael V. Romalis | Princeton University, USA |
| Kenneth Ruud | University of Tromsø, Norway |
| Brian Saam | University of Utah, USA |
| Edward T. Samulski | University of North Carolina, USA |
| Hermann Scharfetter | Graz University of Technology, Austria |
| Leif Schröder | Leibniz-Institut für Molekulare Pharmakologie (FMP), Germany |
| Sari Stark | University of Lapland, Finland |
| Michal Straka | Institute of Organic Chemistry and Biochemistry, ASCR, Czech Republic |
| Dage Sundholm | University of Helsinki, Finland |
| Juha Tanskanen | University of Oulu, Finland |
| Ilpo Vattulainen | Tampere University of Technology, Finland & University of Southern Denmark, Denmark |
| Bing Zhou | Tongji University, China |
