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Aatto Ilmari Laaksonen

About me

Aatto Laaksonen
Professor (Em.) Physical Chemistry

1) Department of Materials and Environmental Chemistry,
Division of Physical Chemistry, Arrhenius Laboratory,
Stockholm University (SU),
106 91 Stockholm, Sweden

2) Centre of Advanced Research in Bio-nanoconjugates and Biopolymers,
Romanian Academy - Petru Poni (PP) Institute of Macromolecular Chemistry,
00487 Iasi, Romania

3) State Key Laboratory of Materials-Oriented and Chemical Engineering,
Nanjing Tech University (NTU),
210009 Nanjing, China


1984  Docent (Habilitation) –  Physical Chemistry SU
1981  PhD (Fil.Dr.) – Physical/Theoretical Chemistry SU
Thesis: Finite Perturbation – Configuration Interaction Calculations of NMR Spin-spin Coupling Constants
1976  MSc (Fil.Kand.) – Mathematics (major) SU
1970  High School & Student Diploma - Kiukaisten Yhteiskoulu, Finland


Fluent:  Swedish, English, Finnish (native)
Passive: German   Beginner:  Italian


Distinguished Foreign Professor (25%), Nanjing Tech University,
Nanjing, China 2019-
Project Director5D-nanoP “Mimicking living matter mechanisms in 5D Chemistry”,
Iasi, Romania 2018-
Senior Professor - Physical Chemistry (40%), Ångström Laboratory,
Uppsala University, Sweden, 2018

Professor - Physical Chemistry (SU) 2000- (Emeritus 2017-)
Project LeaderiLEAP “Ionic liquids for lubrication”
(Wallenberg) 2012-2017
Project ManagerEXSELENT “center for porous material”
(VR, Vinnova, SU) 2007- 2016
National Expert & Educator in High Performance Computing
(Swedish HPC-council 50%) 1996-99.
Senior Lecturer - Physical Chemistry (SU) 1987 - 1999
Research Associate (SU) 1982-86
Teaching assistant (SU) 1977-81
First Amanuensis (SU) 1976


STIAS Fellow:  Stellenbosch Institute of Advanced Study,
Stellenbosch, South Africa 2014
KAVLI Fellow:  Kavli Institute of Theoretical Physics,
Beijing, China  2013

Visiting Professor
University of Cagliari, Department of Chemistry,
Sardinia 2008, 2009, 2011, 2015
Japan Atomic Energy Research Institute (JAERI), Tokai-Mura,
Japan  2002, 2005
Dalhousie University, Chemistry Department , Halifax,
Canada 1993-94, 1995

Post-doctoral Fellow
IBM Research Laboratories, Kingston, USA 1984-85
IBM Research Laboratories, Poughkeepsie ,USA 1983
Daresbury Laboratory, United Kingdom 1982


Multi-scale & multi-granular modeling in Materials & Nano Science,
green molecular chemical engineering and Bio Sciences & Pharma.
Metrix: 280+ scientific peer-reviewed articles, 20+ Book chapters.
Google Scholar (Jan. 2020): ca 9000 citations, H-index = 47,
I10-index = 168.


1. Swedish Science Council (VR) Project: 2019-03865
"In silico studies of multi-responsive polymers as vectors
for drug/gene delivery and controlled release" (PI)

2. Swedish Science Council (VR) Project: 2016-04023
"Multi-scale modelling of interfacial properties for CO2
separation with deep eutectic ionic liquid-based solvents" (co-PI)

3. Swedish Science Council (VR) Project: 2013-04725
"Modelling hard, porous, soft and biological materials
- across spatial and temporal scales: from first-principles
to finite elements." (PI)

4. Ministry of Research and Innovation of Romania,
within PNCDI III. (co-PI & coordinator)
"5D-nanoP Mimicking living matter mechanisms by
five-dimensional chemistry approaches"


PhD students supervised: 21. Faculty opponent in PhD
defenses 15 times & PhD committee member 25 times
(in Swedish, Finnish, Norwegian, Belgian, South African,
Australian & Irish PhD defenses).


Peer-reviewer to virtually all journals in own field,
Book reviews: 2, Editorial boards: 3, member in
European networks: 7 (in steering board: 3).
Evaluator of grant proposals for Swedish, EU,
Irish, Israeli, Belgian & Romanian National Science
Councils. Evaluator of HPC resources for Swedish,
Danish and Swiss Supercomputing centers.
Co-founder and first vice-chairman of Theoretical
Chemistry section in Swedish Chemical Society.


Organization of conferences & workshops: 22.
Invited speaker at conferences: 20 (last 10 years).


35 years’ teaching experience at all levels of education.
General Chemistry, Physical Chemistry and Molecular
modelling, including high school Chemistry within “Basåret”


Winter/Summer Schools & workshops
Summer School in Molecular Modeling, Pula, Sardinia
2019 & 2020. Second GALAMOST training workshop,
Changchun, China 2019.Molecular Modelling, Petru Poni
Institute,Iasi, Romania, 2019. Multiscale Modeling, Nanjing
Tech University, China 2018. School on Biological Soft Matter,
São Paulo, Brazil 2017. III Escola Brasileira de Modelagem
Molecular 2015. Molecular modeling, Kosice, Slovakia,
2015. Advanced Molecular Simulation Methods in Physical
Sciences, Kavli Institute of Theoretical Physics, Beijing
China, 2013. II Escola Brasileira de Modelagem Molecular
2013.  Multi-scale modeling, Cagliari (2012), Namur,
Belgium (2011), Changchun, China (2010), Singapore
(2010). CCP5 Summer school, Bath, UK (2006),
SoftSimu2002,  Summer graduate school in Helsinki,
Finland (2002), Research School in High Performance
Computing, Ångström Laboratory, Uppsala (1999),
Summer School in Message Passing for MD and MC
methods (1996), Summer School in Biocomputing,
Royal Institute of Technology, Stockholm (1997),
Jyväskylä Summer School in Chemistry, Physics
and Mathematics (1992), Graduate School in Laser
Spectroscopy, Moscow State University (1992),
Winter School in Ultrafast Phenomena, Borgafjäll
(1993), Helsinki Winter Schools in Theoretical
Chemistry: Solvation Phenomena (1989),
Quantum Pharmacology (1991), Solvation
Models (1997)



Quantum Chemistry

1. A Coupled Hatree-Fock (CHF) ab initio perturbation
theory program for calculations of electron-mediated
NMR spin-spin coupling constants
Aatto Laaksonen, Jozef Kowalewski, and Bo Jönsson.
Intermolecular Nuclear Spin-spin Coupling and Scalar
Relaxation: A Quantum-Mechanical and Statistical
-Mechanical Study for the Aqueous Fluoride Ion.
Chemical Physics Letters, 89, 412-417, (1982).

2. A Spin-unrestricted Multi-Configurational Self-
Consistent-Field program for calculations of NMR 
spin-spin coupling constants for triplet unstable
molecules and molecules with multiple bonds.
in: Aatto Laaksonen and Victor R. Saunders.
A Spin-unrestricted MC SCF Calculation of Nuclear
Spin-spin Coupling Constants in the HCN Molecule.
Chemical Physics Letters, 95, 375-378, (1983).

Aatto Laaksonen, Jozef Kowalewski, and Victor R. Saunders.
Finite Perturbation MCSCF and CI Calculations of J Coupling
Constants for Molecules with Multiple Bonds.
Chemical Physics, 80, 221-227, (1983).

Molecular Dynamics simulations

3. Aatto Laaksonen. Computer simulation
package for liquids and solids with polar
interactions I:McMoldyn/H2O: Aqueous systems.
Computer Physics Communications, 42, 271, (1986).

4. Alexander P. Lyubartsev and Aatto Laaksonen
M.DynaMix - a scalable portable parallel MD
simulation package for arbitrary molecular mixtures.
Computer Physics Communications, 128, 565, (2000).


Did register a consulting company BIO4CAST in
Computer Modeling of Scientific Problems and
data analysis after won the first prize for the best
commercialization idea in the first edition of the
Swedish Royal Academy of Engineering
Mentor4Reseach competition (2006).
The prize money 10000 euro was used to start
the company. The company is currently on hold.


- Lease of a tourist area with a campsite and cottages
in Padasjoki, Finland and its management (1970).
- Owner of a two-floor quarter restaurant and
a hamburger bar in Tampere, Finland (1970-1972).
- Younger cook at the restaurant  and night club
Ikituuri, Turku, Finland (1972).
- Nurse (Summer substitute) at Beckomberga
mental hospital, Stockholm (1973-1976)