Aatto Ilmari Laaksonen Professor Emeritus

PERSONAL INFORMATION

Laaksonen, Aatto, Date of birth: 1949-12-17, Nationality: Swedish, Finnish

ACADEMIC EDUCATION

1984 Docent (Habilitation) – Physical Chemistry – Stockholm University (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 Diploma - Kiukaisten Yhteiskoulu
(experimental boarding school), Finland

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

CURRENT PRINCIPAL SCIENTIFIC & ACADEMIC POSITIONS
Guest Professor (WISE/Creaternity) Luleå University of Technology (LTU), Sweden 2023-
ERA Chair “BioMat4CAST”, Petru Poni Institute, Iasi, Romania 2022-2027
Distinguished Foreign Professor, Nanjing Tech University, Nanjing, China 2019-2025
Full Professor - Physical Chemistry, Stockholm University since 2000- (Emeritus 2017-)

PREVIOUS RESEARCH & ACADEMIC POSITIONS AS LEADER & EDUCATOR
Project Coordinator - 5D-nanoP, Petru Poni Institute for Polymer Research,
Iasi, Romania 2018-2022
Senior Professor – Physical Chemistry, Ångström Laboratory,
Uppsala University, 2018/19
Project Leader – iLEAP “Ionic liquids for lubrication” Wallenberg 2012-2017
Project Manager – EXSELENT “center for porous materials” VR, SU 2007- 2016
Principal Investigator – SciLifeLab 2014-2016
National Expert & Educator in High Performance Computing
(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.

INTERNATIONAL RESEARCH WORK AND AWARDS
- Research Associate: IBM Research Laboratories, Kingston, USA 1984-85
Computer modelling of nucleic acid systems and ion channels,
Host: Dr Enrico Clementi
- Postdoctoral fellowship: IBM, Poughkeepsie, USA 1983
Development and applications computer simulation methodologies,
Host: Dr Enrico Clementi
- Postdoctoral fellowship: Daresbury Laboratory, United Kingdom 1982
Development of spin-unrestricted MC-SCF method for J-couplings
Host: Dr Victor R Saunders
- STIAS Fellow: Wallenberg Stellenbosch Institute of Advanced Study, South Africa 2014
- KITPC Fellow: Kavli Institute of Theoretical Physics, Beijing, China 2013

- Guest Professor & Sabbaticals:
University of Cagliari, Department of Chemistry, Sardinia 2008, 2009, 2011, 2015, 2022
Projects: Enzymatic fuel cells, Carbon nanodots, Constrained ionic liquids, and more
Japan Atomic Energy Research Institute (JAERI), Tokai-Mura, Japan
2002, 2005 Project: Damage and enzymatic repair of DNA
Dalhousie University, Chemistry Department, Halifax, Canada
1993-94, 1995Projects: Development of QM/MM methodologies, solid state NMR,
Visualisation, and more
- Visiting professor/scientist (during last 10 years):
Nanyang Technological University (Singapore); Josef Safarik University, Kosice (Slovakia);
Jilin University, Changchun (China); University of Sao Paulo (Brazil); Calgary University (Canada); University of Namur (Belgium).
Award: 1st prize: “Best business idea from academia”:
Royal Swedish Academy of Engineering Sciences

SUPERVISION, MEMBER OF PhD BOARDS & HOST OF VISITING SCIENTISTS
Own PhD students supervised: 22. Faculty opponent in PhD defences 15 times & PhD committee member 25 times (in Swedish, Finnish, Norwegian, Belgian, South African, Australian & Irish PhD defences). Supervised post-doctoral fellows: 20. Hosted visiting professors: 7.

RESEARCH
Multi-scale modeling in Materials & Biosciences 340+ scientific articles, 20+ Book chapters & review articles. 14300+ citations. H-index (Google scholar) 57, I10-index = 240 (March 2026).

CURRENT FUNDING

TEACHING ACTIVITIES @ SU
35 years of teaching at all levels of academic education, General Chemistry,
Physical Chemistry, Biophysics, Molecular modelling, Scientific programming.

Teaching in advanced international schools
COST-COSY Summer School, Belgrade 2023, Summer School in Molecular Modeling, Pula, Sardinia 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, KTH, Stockholm (1997), Jyväskylä Summer School in Chemistry, Physics and Mathematics (1992), Graduate Schoolin 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)

INVITED/PLENARY SPEAKER AT CONFERENCES (selection)
2025 12th World Congress of Chemical Engineering, Beijing, China
2022 Biodynamics - A Transdisciplinary Approach - Int'l Symposium, Bucharest, Romania
2020 New Trends in Macromolecular and Supra Molecular Chemistry, Iasi, Romania
2019 From Atomistic to Subatomistic Computational Simulations, Namur, Belgium
2018 CECAM Workshop, Coupling and Linking Simulations, Lausanne, Switzerland
2018 eSSENCE/EMMC Physics vs Data based modelling, Uppsala, Sweden
2018 International Workshop on Soft Matter & Biophysics Theories, Beijing, China
2017 Centre of Molecular Simulation Invited Seminar Series, Calgary, Canada
2017 Colloquium IFT/ICTP-SAIFR Colloquium São Paulo, Brazil
2015 PacifiChem, Honolulu, Hawaii 2015 TheoBio2015, Cagliari, Italy.
2015 Modelling & Simulation of Biological/Macromolecular Systems, Changchun, China
2015 Korea-Sweden Excellence Seminar, Seoul, Korea
2014 CECAM Multi-scale Simulation Methods for Soft Matter Systems, Mainz, Germany

ORGANISATION OF SCIENTIFIC MEETINGS
Biophotonics2006, Bratislava, Slovakia, PARA06, Scientific Computing (Simulations) Umeå, Sweden, Materials Oriented Modelling – Catalysis and Interactions (Stockholm satellite to 13 ICQC - 2009), NORDITA Workshop in Multi-scale Modelling, Stockholm 2009, Nanotechnology in Forest Industry– Helsinki, Finland 2010, Theobio2015 -7th International Theoretical Biophysics conference, Cagliari, Italy

INSTITUTIONAL RESPONSIBILITIES (National & EU)
Departmental Board (SU), Library Board (SU), Council for IT strategy of (SU), Coordinator of International Studies and Research (SU), European Materials Modelling Council (EMMC)

EDITORIAL & REVIEWING ACTIVITIES
- Book editor: Comprehensive Computational Chemistry book series (Elsevier 2023), Advances in Algorithms for Macromolecular Simulations (Springer 2003)

- Editorial board: Intl. J. Quant. Chem., J. Comput. & Theor. Nanosci., Green Chem. Eng.

- Peer-reviewer to virtually all the main journals in my own field, Book reviews: 3, Editorial boards: 3, member in European networks: 7 (of which in steering board: 3).
- Evaluator of grant proposals for Swedish, EU, Irish, Israeli, Belgian & Romanian National Science Councils, HPC computing grants for Swedish, Danish and Swiss Supercomputing centres.

MEMBERSHIPS IN SCIENTIFIC SOCIETIES
Co-founder and vice-chairman of Theoretical Chemistry section in Swedish Chemical Society, member in American Chemical Society, Biophysical Society

MAJOR COLLABORATIONS
Active collaboration with 20+ research groups world-wide – currently most important:
Prof. Rong An, Nanjing University of Science and Technology (AI-assisted education)
Prof. Xiaohua, Lu, Materials-oriented engineering, Nanjing Technical University, China (Nano Sciences)
Prof. Francesca Mocci, Dipartimento di Scienze Chimiche e Geologiche, Università di Cagliari
Prof. Lars Nordenskiöld, School of Biology, NTU, Singapore (chromatin, multi-scale modelling)
Prof. Zhongyan Lu, Jilin University, China (multi-scale modelling of ionic liquids)
Prof. Fernando da Silva, Universidade de São Paulo, Brazil (In silico therapeutics - SARS-CoV-2)
Prof. Xiaoyan Ji, Luleå Technical University, Sweden (Ionic liquids as catalysts in CO2 conversion)

MAJOR SOFTWARE DEVELOPMENT
1. A Coupled Hatree-Fock (CHF) ab initio perturbation theory program for NMR J-couplings)
2. A Spin-Unrestricted Multi-Configurational Self Consistent Field (SU-MCSCF) software package)
3. McMoldyn: Computer simulation package for liquids & solids
(Comp. Comm., 1986, 42, 271.
4. DynaMix* - a scalable portable parallel MD simulation package
(Comp. Phys. Comm., 2000, 128, 565.
5. gOpenMol* – molecular visualisation software:
(J. Molec. Graph. & Model. 1998, 15, 301)
* co-developer

Publications April 2026

2026

351. Qilong Zhou, Tao Jin, Huaze Sun, Aatto Laaksonen, Jiahua Zhu, Xiaohua Lu, Liwen Mu
     Electrochemical Potential–Driven Ion Migration and Interfacial Adsorption in Ionic Liquids
     Green Chemical Engineering, 2026, xx, yy
     https://doi.org/10.1016/j.gce.2026.03.003
     
     350. Rong An, Weian Zhu, Qian Zhao, Aatto Laaksonen, Si Lan
     From Literature to Research-based Learning: An AI-powered Information Extraction System to Enhance Undergraduate Thesis Completion
     Computers and Education: Artificial Intelligence, 2026, 10, 100591
     https://doi.org/10.1016/j.caeai.2026.100591
352. Sergiy Perepelytsya, Dmytro Piatnytskyi, Tetiana Bubon, Narcis Cibotariu,
     Aatto Laaksonen and Francesca Mocci,
     Ions as Architects of DNA Nanostructures: Mechanisms, Simulations, and Technological Frontiers
     Small Structure, 2026, 7(3), e202500786
     https://doi.org/10.1002/sstr.202500786
353. Razvan Puf, Michael L. Smith and Aatto Laaksonen
     The mechanism of mammalian peroxidase destruction of invasive microbes
     PLOS One 2026, 21(1): e033935 https://doi.org/10.1371/journal.pone.0339356 J
354. Mengfei Niu, Wenqiang Wang, Rugang Ma, Yao Qin, Aatto Laaksonen,
     Yudan Zhu and Xiaohua Lu
     Equilibrium CO2 solubility in choline chloride-urea confined in ionic cylindrical nanopores model: A molecular simulation study
     Fluid Phase Equilibria 606 (2026) 114704
     https://doi.org/10.1016/j.fluid.2026.114704
355. Mingyu Wei, Xinyi Xia, Yao Qin, Wenqiang Wang, Xiaohua Lu, Aatto Laaksonen
     and Yudan Zhu
     Hydrogen-bond networks govern ionic liquid dynamics within the interfacial contact layer of sub-nanometer confinement
     Chemical Engineering Science, 2026, 327, 123505
     https://doi.org/10.1016/j.ces.2026.123505
356. Jian Cao, Xueting Deng, Zehui Liu, Aatto Laaksonen, Xiaoyan Ji,
     Francesca Mocci, Xin Feng, Yudan Zhu, Xiang Ling, Xiaohua Lu
     Beyond Murray’s Law: Resistance Matching Principle for Optimal Fluid Transport in Hierarchical Nanomaterials
     ACS Nano2026, 2026, 20(2), 2073–2081 https://doi.org/10.1021/acsnano.5c14732
357. Muqiu Wu, Guobing Zhou, Renxi Le, Yi Xie, Aatto Laaksonen. Francesca Mocci,
     Xiaoduo Zhao, Meirong Cai and Rong An
     High-Load-Triggered Nanoscale Superlubricity in Long-Chain Borate Ionic Liquids
     ACS Sustainable Chemistry & Engineering, 2026, 14, 3, 1441–1450. https://doi.org/10.1021/acssuschemeng.5c10210

2025

343. 343. Muqiu Wu, Renxi Le, Li Wang, Faiz Ullah Shah, Aatto Laaksonen,
     Francesca Mocci and Rong An
     Voltage-Dependent Molecular Assembly at Ionic Liquid-Gold Interfaces: Quantifying Ion Structuring and Interaction Forces
     Langmuir2025, 41(48), 32576–32587 https://doi.org/10.1021/acs.langmuir.5c04481
344. 342. Qilong Zhou, Zhongyang Dai, Tao Jin, Zehui Liu, Aatto Laaksonen,
     Jiahua Zhu, Xiaohua Lu, Liwen Mu
     Light-responsive friction control and superlubricity on TiO2 surfaces with layered ionic liquids: Reversible changes and high-pressure performance,
     Applied Surface Science, 2025, 164369 https://doi.org/10.1016/j.apsusc.2025.164369
345. Xueling Pan, Yuge Yang, Shiwen Yi, Han Wang, Xiaohua Lu, Xin Feng, Aatto Laaksonen and Yudan Zhu
     Charge-regulated reversal of acetate/chloride selectivity on functionalized graphene via dehydration-driven diffusion
     Separation and Purification Technology, 2026, 382(1), 135793
     https://doi.org/10.1016/j.seppur.2025.135793
346. Razvan Puf, Gheorghe Fundueanu, Marieta Constantin, Adina Ferariu and Aatto Laaksonen
     Beyond poly(NIPAAm): Molecularly engineered biodegradable pullulan microgels with excellent thermosensitivity. Design, modeling, and realization
     Chemical Engineering Journal, 2025, 523, 167673 https://doi.org/10.1016/j.cej.2025.167673
347. Einaras Sipavicius, Greta Majauskaite, Dovile Lengvinaite Vytautas Klimavicius,
     Francesca Mocci, Stase Bielskute, Aatto Laaksonen and Kestutis Aidas
     Towards accurate modelling of 1H NMR spectra of ionic liquids: The case of [C4mim][BF4] and its aqueous mixtures
     Chemical Physics Letters 877 (2025) 142295 https://doi.org/10.1016/j.cplett.2025.142295
348. Cristina M Al Matarneh, Alina Nicolescu, Sergiu Shova, Mircea Apostu, Razvan Puf, Francesca Mocci, Aatto Laaksonen, Ionel I Mangalagiu, Ramona Danac
     Revisiting Fused-Pyrrolo-1, 10-Phenanthroline Derivatives: Novel Transformations and Stability Studies
     ChemistryOpen, (2025) 2400365 doi.org/10.1002/open.202400365
349. Yiqun Su, Mian Gong, Yipeng Liu, Faiz Ullah Shah, Aatto Laaksonen, Rong An
     Step toward Superior Nanoscale Biosensing: Investigation of Trace Cytochrome c Using TiO2 SERS Substrates and Phosphonium-Based Fluorine-Free Ionic Liquid “Linkers”
     ACS Applied Nano Materials (2025), 8(12), 6234-6241
     https://doi.org/10.1021/acsanm.5c00889
350. Žyginta Murnikova, Vytautas Klimavicius, Francesca Mocci, Aatto Laaksonen
     and Kestutis Aidas
     On the mechanism behind the enhanced solubility of glibenclamide in aqueous ionic liquid solution
     Journal of Molecular Liquids, (2025), 422, 127153 https://doi.org/10.1016/j.molliq.2025.127153
351. Fernando Luís Barroso da Silva, Karen Paco, Aatto Laaksonen, Animesh Ray
     Biophysics of SARS-CoV-2 spike protein’s receptor-binding domain interaction with ACE2 and neutralizing antibodies: from computation to functional insights
     Biophysical Reviews, (2025), 1-25 https://doi.org/10.1007/s12551-025-01276-z
352. Asad Ali, Guo Huang, Jinliang Zhu, Aatto Laaksonen, Xiaoyan Ji
     Selective Electrocatalytic Oxidation of Phenol to Benzoquinone via Water Splitting Using a Nonprecious Metal-Based Electrocatalyst
     Advanced Energy and Sustainability Research, (2025), 2500108
     https://doi.org/10.1002/aesr.202500108.
353. Yaoquan Tu and Aatto Laaksonen
     RADE: A reduced approach to density-functional expansion
     The Journal of Chemical Physics 162 (5) https://doi.org/10.1063/5.0241930
354. Dragos Lucian Isac, Emilian Rosca, Anton Airinei, Elena Laura Ursu, Razvan Puf,
     Isabela Costinela Man, Andrei Neamtu and Aatto Laaksonen
     Signature of electronically excited states in Raman spectra of azobenzene derivatives. Computational and experimental approaches
     Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2025, 125828
     https://doi.org/10.1016/j.saa.2025.125828
355. Sten Sarman and Aatto Laaksonen
     Orientation and rotation of cholesteric liquid crystals relative to a heat flow studied by molecular dynamics simulation and implications for the Lehmann effect
     Physical Chemistry Chemical Physics 2025, 27(2), 1132-1142 https://doi.org/10.1039/D4CP03576C
356. Kai-Xuan Li, Wei-Wei Wang, Yu Ding, Ting Wang, Lan Sun, Xiao-Yan Ji,
     Aatto Laaksonen, Bing-Wei Mao, Jia-Wei Yan
     Real-time AFM analysis of the impact of CO2 on solid-supported ionic liquid nanomembranes
     Journal of Membrane Science 2025, 713, 123330 https://doi.org/10.1016/j.memsci.2024.123330
357. 2024
     Rong An, Ruizhe Zeng, Junsen Huang, Feng Xu, Haibo Zeng, Zhongyang Dai, Faiz Ullah Shah, Aatto Laaksonen, Si Lan,
     Classical Surface Wetting Models Retrieved by Heuristic Approach, Computational Exercises, and Experimental Validation
     Journal of Chemical Education 101 (12), 5221-5230 https://doi.org/10.1021/acs.jchemed.4c00401
358. Leon de Villiers Engelbrecht, Narcis Cibotariu, XiaoYan Ji, Aatto Laaksonen and
     Francesca Mocci
     Deep Eutectic Solvents Meet Non-Aqueous Cosolvents: A Modeling and Simulation Perspective. A Tutorial Review
     Journal of Chemical & Engineering Data 70 (1), 19-43
     https://doi.org/10.1021/acs.jced.4c00505
359. 337. Xin Wang, Qingwei Gao, Licheng Li, Gaurav Tatrari, Faiz Ullah Shah, Aatto Laaksonen, Xiaoyan Ji, Rong An
     Quantifying and Decoupling Molecular Interactions of Ionic Liquids with Gold Electrodes
     Langmuir 2024, 40(23), 12017–12026 https://doi.org/10.1021/acs.langmuir.4c00688
360. 336. Asad Ali, Aatto Laaksonen, Guo Huang, Shahid Hussain, Shuiping Luo, Wen Chen, Pei Kang Shen, Jinliang Zhu, Xiaoyan Ji
     Emerging strategies and developments in oxygen reduction reaction using high-performance platinum-based electrocatalysts
     Nano Research 2024, 17(5): 35163532 https://doi.org/10.1007/s12274-023-6310-x
361. 335. Olesia Kulyk, Alexander Krivoshey, Olga Kolosova, Ivanna Prylutska, Tudor Vasiliu, Razvan Puf, Francesca Mocci, Aatto Laaksonen, Sergiy Perepelytsya, Dmytro Kobzev,
     Rostyslav Svoiakov, Zenoviy Tkachuk, Anatoliy Tatarets
     Nucleic acid-binding bis-acridine orange dyes with improved properties for bioimaging
     and PCR applications
     Journal of Materials Chemistry. B, 2024, ,12, 11968-11982 DOI: 10.1039/D4TB01775G
362. 334. Rong An, Nanhua Wu, Qingwei Gao, Yihui Dong, Aatto Laaksonen, Faiz Ullah Shah, Xiaoyan Ji, Harald Fuchs
     Integrative studies of ionic liquid interface layers: bridging experiments,
     theoretical models and simulations
     Nanoscale Horizons, 2024, 9, 506 DOI: 10.1039/d4nh00007b
363. Sergiy Perepelytsya, Tudor Vasiliu, Aatto Laaksonen, Leon De Villiers Engelbrecht,
     Francesca Mocci
     Unusual bending patterns of spermidine 3+ bound to DNA double helix
     Physics of Low Temperatures, 2024, 50(3), 219-230.
     https://doi.org/10.1063/10.0024969
364. 332. Carlo Maria Carbonaro, Leon Engelbrecht, Chiara Olla, Antonio Cappai, Maria, Francesca Casula, Claudio Melis, Luigi Stagi, Aatto Laaksonen, Francesca Mocci
     Graphene quantum dots and carbon nanodots: modeling of zero-dimensional carbon nanomaterials, pp. 411-482, in Zero-Dimensional Carbon Nanomaterials. Material Design Methods, Properties and Applications, (Eds. Kuruvilla Joseph, Runcy Wilson, George Gejo, Saritha Appukuttan), 1st Edition, Elsevier, 2024. ISBN: 9780323995351
     https://doi.org/10.1016/B978-0-323-99535-1.00014-7
365. 2023
     Carolina Correa Girona, Aatto Laaksonen and Fernando Barroso da Silva
     Differences between Omicron SARS-CoV-2 RBD and other variants in their ability to interact with cell receptors and monoclonal antibodies
     Journal of Biomolecular Structure and Dynamics 2023. 41, 5707–5727 https://doi.org/10.1080/07391102.2022.2095305
366. 330. Shashi Kant Shukla, Yong-Lei Wang, Aatto Laaksonen and Xiaoyan Ji
     Superior gravimetric CO2 uptake of aqueous deep-eutectic solvent solutions
     Chemical Communications, 2023 59, 10516
     https://doi.org/10.1039/d3cc02404k
367. 329. Sten Sarman and Aatto Laaksonen
     Diffusion-driven rotation in cholesteric liquid crystals studied using molecular dynamics
     simulation of a mixture of the Gay–Berne fluid and the Lennard-Jones fluid
     Physical Chemisry Chemical Physics, 2023, 25, 18833.
     DOI: 10.1039/d3cp01374j
368. Sergiy Perepelytsya, Tudor Vasiliu, Aatto Laaksonen, Leon De Villiers Engelbrecht, Giuseppe Brancato, Francesca Mocci
     Conformational flexibility of spermidine3+ interacting with DNA double helix
     Journal of Molecular Liquids 389, (2023) 122828
     https://doi.org/10.1016/j.molliq.2023.122828
369. 327. Andrei Neamtu, Dragomir N. Serban, Greg J. Barritt, Dragos Lucian Isac, Tudor Vasiliu, Aatto Laaksonen, and Ionela Lacramioara Serban
     Molecular dynamics simulations reveal the hidden EF-hand of EF-SAM as a possible key thermal sensor for STIM1 activation by temperature
     Journal of Biological Chemistry (2023) 299(8) 104970
     https://doi.org/10.1016/j.jbc.2023.104970
370. Yangshuo Li, Fangfang Li, Aatto Laaksonen, Chuan Wang, Paul Cobden, Per Boden, Yanrong Liu, Xiangping Zhang and Xiaoyan Ji
     Electrochemical CO2 reduction with ionic liquids: review and evaluation
     Industrial Chemistry & Materials, 2023, 1,410 DOI: 10.1039/d2im00055e
371. Rong An, Hangbing Zheng, Yihui Dong, Chang Liu, Luyu Zou, Tao Feng,
     Aatto Laaksonen and Xiaoyan Ji
     Ti-Si-Zr-Zn Nanometallic Glass Substrate with a Tunable Zinc Composition for Surface-Enhanced Raman Scattering of Cytochrome c
     ACS Applied Materials & Interfaces 2023, 15, 25275-25284
     https://doi.org/10.1021/acsami.3c00498
372. 324. Asad Ali, Aatto Laaksonen, Guo Huang, Shahid Hussain, Shuiping Luo, Wen Chen,
     Pei Kang Shen, Jinliang Zhu, Xiaoyan Ji
     Emerging strategies and developments in oxygen reduction reaction using high-performance Platinum-based electrocatalysts
     Nano Research, 2023
     https://doi.org/10.1007/s12274-023-6310-x
373. 323. Aatto Laaksonen and Francesca Mocci,
     Molecular Dynamics Simulations and Reaction Rates,
     in “Comprehensive Computational Chemistry” (Eds. R. Boyd & M. Yanez), Elsevier 2023. https://doi.org/10.1016/B978-0-12-821978-2.00130-6
374. 322. Alexander Lyubartsev and Aatto Laaksonen,
     Hierarchical Multiscale Modeling Through Inverse Problem Solving
     in “Comprehensive Computational Chemistry” (Eds. R. Boyd & M. Yanez), Elsevier 2023. https://doi.org/10.1016/B978-0-12-821978-2.00121-5
375. 321. Yonglei Wang, Xiaoyan Ji, Francesca Mocci and Aatto Laaksonen
     The Development of Hierarchical Ion Models and Multiscale Modeling of Tetraalkyl-phosphonium and Imidazolium Ionic Liquids
     in “Comprehensive Computational Chemistry” (Eds. R. Boyd & M. Yanez), Elsevier 2023 DOI: 10.1016/B978-0-12-821978-2.00131-8
376. 320. Sten Sarman and Aatto Laaksonen
     Nonequilibrium Molecular Dynamics Simulation of Liquid Crystals and Variational Principle for Nonequilibrium Steady States
     in “Comprehensive Computational Chemistry” (Eds. R. Boyd & M. Yanez), Elsevier 2023. https://doi.org/10.1016/B978-0-12-821978-2.00091-X
377. Hui Wang, Zhida Zuo, Linghong Lu, Aatto Laaksonen, Yonglei Wang, Xiaohua Lu
     and Xiaoyan Ji
     Experimental and theoretical study on ion association in [Hmim] [halide] + water/isopropanol mixtures
     Fluid Phase Equilibria 566 (2023) 113680
     https://doi.org/10.1016/j.fluid.2022.113680
378. 318. Andrei Neamtu, Francesca Mocci, Aatto Laaksonen, Fernando L. Barroso da Silva
     Towards an optimal monoclonal antibody with higher binding affinity to the receptor-binding domain of SARS-CoV-2 spike proteins from different variants
     Colloids and Surfaces B: Biointerfaces 221 (2023) 112986
     https://doi.org/10.1016/j.colsurfb.2022.112986
379. 2022
     317. Leon de Villiers Engelbrecht, Xiaoyan Ji, Carlo Maria Carbonaro, Aatto Laaksonen and Francesca Mocci
     MD simulations explain the excess molar enthalpies in pseudo-binary mixtures of a choline chloride-based deep eutectic solvent with water or methanol
     Frontiers Chemistry, 14 November 2022, Section: Green and Sustainable Chemistry
     https://doi.org/10.3389/fchem.2022.983281
380. Francesca Mocci, Leon Engelbrecht, Chiara Olla, Antonio Cappai, Maria Francesca Casula, Claudio Melis, Luigi Stagi, Aatto Laaksonen and Carlo Maria Carbonaro
     Carbon Nanodots from in Silico Perspective
     Chemical Reviews, 2022, 122(16), 13709-13799.
     https://doi.org/10.1021/acs.chemrev.1c00864
381. Fernando Luis Barroso da Silva, Carolina Correa Giron and Aatto Laaksonen
     Electrostatic Features for the Receptor Binding Domain of SARS-COV-2 Wildtype and Its Variants. Compass to the Severity of the Future Variants with the Charge-Rule
     Journal of Physical Chemistry B, 2022, 26(36), 6835-6852. https://doi.org/10.1021/acs.jpcb.2c04225
382. 314. Rong An, Aatto Laaksonen, Muqiu Wu, Yudan Zhu, Faiz Ullah Shah,
     Xiaohua Lu and Xiaoyan Ji
     AFM probing interactions and microstructures of ionic liquids at solid surfaces
     Nanoscale, 2022 14, 11098. DOI: 10.1039/d2nr02812c
383. 313. Carolina Correa Giron, Aatto Laaksonen and Fernando Luis Barroso da Silva
     Differences between Omicron SARS-CoV-2 RBD and other variants in their ability to interact with cell receptors and monoclonal antibodies
     Journal of biomolecular structure and dynamics, 2022,1-21.
     https://doi.org/10.1080/07391102.2022.2095305
384. Yihui Dong, Mian Gong, Faiz Ullah Shah, Aatto Laaksonen, Rong An and Xiaoyan Ji
     Phosphonium-Based Ionic Liquid Significantly Enhances SERS of Cytochrome c on TiO2 Nanotube Arrays
     ACS Applied Materials & Interfaces 2022, 14(23), 27456-27465. https://doi.org/10.1021/acsami.2c05781
385. Carolina Correa Giron, Aatto Laaksonen and Fernando Luis Barroso da Silva
     Differences between Omicron SARS-CoV-2 RBD and other variants in their ability to interact with cell receptors and monoclonal antibodies
     BioRxiv, Jan 31 2022, 1-69. doi: https://doi.org/10.1101/2022.01.29.478316
386. 310. Yihui Dong, Aatto Laaksonen, Mian Gong, Rong An and Xiaoyan Ji
     Selective Separation of Highly Similar Proteins on Ionic Liquid-Loaded Mesoporous TiO2
     Langmuir 2022, 38, 32023211 https://doi.org/10.1021/acs.langmuir.1c03277
387. Zhibo Zhang, Tudor Vasiliu, Fangfang Li, Aatto Laaksonen, Xiangping Zhang, Francesca Mocci and Xiaoyan Ji
     Novel artificial ionic cofactors for efficient electro-enzymatic conversion of CO2 to formic acid
     Journal of CO2 Utilization, 2022, 60, 101978
     https://doi.org/10.1016/j.jcou.2022.101978
388. Andrei Neamtu, Francesca Mocci, Aatto Laaksonen and Fernando L. Barroso da Silva
     Towards an optimal monoclonal antibody with higher binding affinity to the receptor-binding domain of SARS-CoV-2 spike proteins from different variants
     BioRxivJan 5, 2022, 1-59. https://doi.org/10.1101/2022.01.04.474958
389. Yihui Dong, Weifeng Lin, Aatto Laaksonen and Xiaoyan Ji
     Complementary Powerful Techniques for Investigating the Interactions of Proteins with Porous TiO2 and Its Hybrid Materials: A Tutorial Review
     Membranes 2022, 12, 415. https://doi.org/10.3390/membranes12040415
390. 306. Fangfang Li, Aatto Laaksonen, Xiangping Zhang and Xiaoyan Ji
     Rotten Eggs Revaluated: Ionic Liquids and Deep Eutectic Solvents for Removal and Utilization of Hydrogen Sulfide
     Industrial & Engineering Chemistry Research, 2022, 61, 26432671 https://doi.org/10.1021/acs.iecr.1c04142
391. 305. Yudi Wei, Zhongyang Dai, Yihui Dong, Andrei Filippov, Xiaoyan Ji, Aatto Laaksonen,
     Faiz Ullah Shah, Rong An and Harald Fuchs
     Molecular interactions of ionic liquids with SiO2 surfaces determined from colloid probe atomic force microscopy
     Physical Chemistry Chemical Physics, 2022, 24, 12808–12815
     DOI: 10.1039/d2cp00483f
392. 304. Yudi Wei, Yihui Dong, Xiaoyan Ji, Faiz Ullah Shah, Aatto Laaksonen, Rong An and
     Kristina Riehemann
     Detailing molecular interactions of ionic liquids with charged SiO2 surfaces:
     A systematic AFM study.
     Journal of Molecular Liquids, 2022, 350, 118506.
     https://doi.org/10.1016/j.molliq.2022.118506
393. Fernando L. Barroso da Silva, Carolina Corrêa Giron and Aatto Laaksonen
     Electrostatic features for the Receptor binding domain of SARS-COV-2 wildtype and its variants. Compass to the severity of the future variants with the charge-rule.
     bioRxiv (2022), 1-43. https://doi.org/10.1101/2022.06.16.496458
394. Tudor Vasiliu, Francesca Mocci, Aatto Laaksonen, Leon De Villiers Engelbrecht
     and Sergiy Perepelytsya
     Caging polycations: Effect of increasing confinement on the modes of interaction of spermidine3+ with DNA double helices
     Frontiers in Chemistry, 2022, 10, 836994.
     doi: 10.3389/fchem.2022.836994
395. 2021
     Leon Engelbrecht, Francesca Mocci, Yonglei Wang, Sergiy Perepelytsya, Tudor Vasiliu
     and Aatto Laaksonen
     Molecular Perspective on Solutions and Liquid 2 Mixtures from Modelling & Experiment
     Chapter 3 in “Soft Matter Systems for Biomedical Applications”
     (Bulavin, Leonid, Lebovka, Nikolai (Eds.), Springer Nature Switzerland AG, 2021
     DOI : 10.1007/978-3-030-80924-9
396. Francesca Mocci, Aatto Laaksonen, Leon Engelbrecht, Tudor Vasiliu and Sergiy Perepelytsya DNA-polyamine interactions: Insight from 2 Molecular Dynamics simulations on the sequence-specific binding of spermidine
     Chapter 4 in “Soft Matter Systems for Biomedical Applications”
     (Bulavin, Leonid, Lebovka, Nikolai (Eds.), Springer Nature Switzerland AG, 2021
     DOI : 10.1007/978-3-030-80924-9
397. Alexander Lyubartsev and Aatto Laaksonen
     Inverse Problems and Hierarchical Multiscale Modelling of Biological Matter
     Pages 213-238, In “New Trends in Macromolecular and Supramolecular Chemistry for Biological Applications”, (Marc J. M. Abadie, Mariana Pinteala, Alexandru Rotaru Editors)
     Springer Nature Switzerland AG, 2021
     https://doi.org/10.1007/978-3-030-57456-7
398. Yihui Dong, Aatto Laaksonen, Qingwei Gao and Xiaoyan Ji
     Molecular mechanistic insight into ionic strength controlled interfacial behavior
     of a single protein on TiO2 surface
     Langmuir, 2021, 37(39) 11499-11507.
     https://doi.org/10.1021/acs.langmuir.1c01726
399. Dovile Lengvinaite, Sonata Kvedaraviiute, Stase Bielskute, Vytautas, Klimavicius, Vytautas Balevicius, Francesca Mocci, Aatto Laaksonen and Kstutis Aidas
     Structural features of the [C4mim][Cl] ionic liquid and its mixtures with water: insight from a 1H NMR experimental and QM/MD study
     Journal of Physical Chemistry B, 2021, 125(48), 13255-13266.
     https://doi.org/10.1021/acs.jpcb.1c08215
400. Sten Sarman and Aatto Laaksonen
     Microscopic shear flow simulations of a biaxial smectic A liquid crystal based on the soft ellipsoid string-fluid
     Physical Chemistry Chemical Physics, 2021, 23, 15183
     DOI: 10.1039/d1cp00957e
401. 295. Carolina Corrêa Giron, Aatto Laaksonen and Fernando Luís Barroso da Silva,
     Up State of the SARS-COV-2 Spike Homotrimer Favors an Increased Virulence for New Variants
     Frontiers in Medical Technology 2021, 3, 694347.
     doi: 10.3389/fmedt.2021.694347
402. Simone Mulliri, Aatto Laaksonen, Pietro Spanu, Riccardo Farris, Matteo Farci, Francesco Mingoia, Giovanni N. Roviello and Francesca Mocci
     Spectroscopic and In Silico Studies on the Interaction of Substituted Pyrazolo[1,2-a] benzo[1,2,3,4]tetrazine-3-one Derivatives with c-Myc G4-DNA
     International Journal of Molecular Sciences, 2021, 22, 6028. https://doi.org/10.3390/ijms22116028
403. Tudor Vasiliu, Bogdan Florin Craciun, Andrei Neamtu, Lilia Clima, Dragos Lucian Isac, Stelian S. Maier, Mariana Pinteala, Francesca Mocci and Aatto Laaksonen
     In silico study of PEI-PEG-squalene-dsDNA polyplex formation: the delicate role of the PEG
     length in the binding of PEI to DNA
     Biomaterials Science, 2021, 9, 6623 – 6640.
     DOI: 10.1039/d1bm00973g
404. Yong-Lei Wang, Bin Li and Aatto Laaksonen
     Coarse-grained simulations of ionic liquid materials: from monomeric ionic liquids to ionic liquid crystals and polymeric ionic liquids
     Physiscal Chemistry Chemical Physics, 2021, 23, 19435
     DOI: 10.1039/d1cp02662c
405. Zhibo Zhang, Tudor Vasiliu, Fangfang Li, Aatto Laaksonen, Francesca Mocci, Xiaoyan Ji Electrochemically driven efficient enzymatic conversion of CO2 to formic acid with artificial cofactors
     Journal of CO2 Utilization 52 (2021) 101679.
     https://doi.org/10.1016/j.jcou.2021.101679
406. Carolina Correa Giron, Aatto Laaksonen and Fernando Luis Barroso da Silva
     The Up state of the SARS-COV-2 Spike homotrimer favors an increased virulence for new variants
     BioRxiv doi: https://doi.org/10.1101/2021.04.05.438465
407. Dong, Yihui; Laaksonen, Aatto; Huo, Feng ; Gao, Qingwei; Ji, Xiaoyan
     Hydrated ionic liquids boost the trace detection capacity of proteins on TiO2 support
     Langmuir, 2021, 37, 50125021
     https://doi.org/10.1021/acs.langmuir.1c00525
408. Siarhei Hrom, Vladimir V. Sizov, Oleg V. Levin, Aatto Laaksonen
     Assembly of [Ni(Schiff)] films on inert surface: A multiscale computational study
     Journal of Physical Chemistry C, 2021, 125(5), 2926-2937.
     DOI:10.1021/acs.jpcc.0c09085
409. 287. Leon de Villiers Engelbrecht, Riccardo Farris, Tudor Vasiliu, Monica Demurtas,Aatto Laaksonen, Alessandra Piras, Flaminia Cesare Marincola, Silvia Porcedda and Francesca Mocci
     Theoretical and experimental study of the excess thermodynamic properties of highly non-ideal liquid mixtures of butanol isomers + DBE.
     Journal of Physical Chemistry C (2021) 125(2), 587-600.
     DOI 10.1021/acs.jpcb.0c10076.
410. 286. Fangfang Li, Francesca Mocci, Xiangping Zhang, Xiaoyan Ji and Aatto Laaksonen
     Ionic liquids for CO2 electrochemical reduction
     Chinese Journal of Chemical Engineering (2021), 31 75-93,
     https://doi.org/10.1016/j.cjche.2020.10.029
411. Yihui Dong, Feng Huo and Aatto Laaksonen
     Detecting Confined Fluid Behavior by SFA: Past, Present, and Future
     Green Energy & Environment (2021), 6(2), 167-168.
     https://doi.org/10.1016/j.gee.2020.08.002
412. 284. Qingwei Gao; Yumeng Zhang; Aatto Laaksonen; Xiaoyan Ji; Shuangliang Zhao; Yaojia Chen; Xiaohua Lu
     Effect of dimethyl carbonate on the behavior of water confined in carbon nanotube
     Chinese Journal of Chemical Engineering (2021), 31, 177-185.
     http://dx.doi.org/10.1016/j.cjche.2020.10.041
413. 2020
     Sten Sarman, Yonglei Wang and Aatto Laaksonen
     Variational Principle for Nonequilibrium Steady States Tested by Molecular Dynamics Simulation of Model Liquid Crystal Systems
     in Non-Equilibrium Particle Dynamics (Ed. Albert S. Kim), IntechOpen
     DOI: 10.5772/intechopen.80977.
414. Yihui Dong, Na Wu, Xiaoyan Ji, Aatto Laaksonen, Xiaohua Lu, and Suojiang Zhang
     Excellent Trace Detection of Proteins on TiO2 Nanotube Substrates through Novel Topography Optimization
     Journal of Physical Chemistry C, (2020) 124 (50) 27790-27800.
     https://doi.org/10.1021/acs.jpcc.0c08793
415. Guancong Jiang, Liangcheng Cai, Shibo Wang, Aatto Laaksonen, Xin Feng, Liwen Mu, Xiaohua Lu and Jiahua Zhu
     Critical Role of Carbonized Cellulose in the Evolution of Highly Porous Biocarbon:
     Seeing the Structural and Compositional Changes of Spent Mushroom Substrate by Deconvoluted Thermogravimetric Analysis
     ACS Industrial & Engineering Chemistry Research (2020), 59(52), 22541-22548.
     https://dx.doi.org/10.1021/acs.iecr.0c05174
416. Yunhao Sun, Aatto Laaksonen, Aatto, Xiaohua Lu and Xiaoyan Ji
     How to detect possible pitfalls in ePC-SAFT modelling. 2.
     Extension to binary mixtures of 96 ionic liquids with CO2, H2S, CO, O2, CH4, N2, and H2
     ACS Industrial & Engineering Chemistry Research (2020), 59(49), 21579-21591
     https://doi.org/10.1021/acs.iecr.0c04485
417. Qingwei Gao, Yumeng Zhang, Shuting Xu, Aatto Laaksonen, Yudan Zhu, Xiaoyan Ji and
     Xiaohua Lu
     Physicochemicalproperties and structure of fluid at nano-/micro-interface: Progress in simulation and experimental study,
     Green Energy & Environment (2020) 5(3), 274-285.
     https://doi.org/10.1016/j.gee.2020.07.013
418. 278. Yurij A. Dmitriev, Aatto Laaksonen and Nikolas P. Benetis
     H/D isotope effect observed in the isotropic Fermi contact interaction of formyl radical:
     Experimental and theoretical analysis of the inter- and intra-molecular dynamics
     AIP Advances, (2020), 10, 125309. https://doi.org/10.1063/5.0027835
419. Yihui Dong, Xiaoyan Ji, Aatto Laaksonen, Wei Cao, Hongyan He, and Xiaohua Lu
     Excellent Protein Immobilization and Stability on Heterogeneous CTiO2 Hybrid Nanostructures: A Single Protein AFM Study
     Langmuir (2020), 36, 93239332 https://dx.doi.org/10.1021/acs.langmuir.0c01942
420. Adina Coroaba, Dragos-Lucian Isac, Cristina Al-Matarneh, Tudor Vasiliu, Sorin-Alexandru Ibanescu, Radu Zonda, Rodinel Ardeleanu, Andrei Neamtu, Daniel Timpu, Alina Nicolescu, Francesca Mocci, Stelian S. Maier, Aatto Laaksonen, Marc Jean Medard Abadie
     and Mariana Pinteala
     Probing the supramolecular features via p–p interaction of a di-iminopyrene-di-benzo-18- crown-6-ether compound: experimental and theoretical study
     RSC Advances ( 2020), 10, 38304-38315.
     https://doi.org/10.1039/D0RA06929A
421. Qingwei Gao, Nanhua Wua, Yao Qin, Aatto Laaksonen, Yudan Zhu, Xiaoyan, Xiaohua Lu
     Molecular insight into wetting behavior of deep eutectic solvent droplets on ionic substrates: A molecular dynamics study
     Journal of Molecular Liquids (2020) 319 114298 https://doi.org/10.1016/j.molliq.2020.114298
422. Carolina Correa Girona, Aatto Laaksonen and Fernando L. Barroso da Silva
     On the interactions of the receptor-binding domain of SARS-CoV-1 and SARS-CoV-2 spike proteins with monoclonal antibodies and the receptor ACE2
     Virus Research (2020) 285 198021 https://doi.org/10.1016/j.virusres.2020.198021
423. Yang, Sheng-Chun; Li, Bin; Zhu, You-Liang; Laaksonen, Aatto; Wang, Yong-Lei
     The ENUF method - Ewald summation based on non-uniform fast Fourier transform: implementation, parallelization, and application
     Journal of Computational Chemistry (2020) 41, 2316-2335
     https://doi.org/10.1002/jcc.26395
424. Sun, Yunhao; Zuo, Zhida; Laaksonen, Aatto; Lu, Xiaohua; Ji, Xiaoyan
     How to detect possible pitfalls in ePC-SAFT modelling: Extension to ionic liquids
     Fluid Phase Equilibria(2020), 519, 112641 https://doi.org/10.1016/j.fluid.2020.112641
425. 270. Honglin Wang, Yanrong Liu, Aatto Laaksonen, Anna Krook-Riekkola, Zhuhong Yang,
     Xiaohua Lu, Xiaoyan Ji
     Carbon recycling – an immense resource and key to a smart climate engineering:
     A survey of technologies, cost and impurity impact
     Renewable and Sustainable Energy Reviews, (2020) 131, 110010 https://doi.org/10.1016/j.rser.2020.110010
426. 269. Yong-Lei Wang, Bin Li, Sten Sarman, Francesca Mocci, Zhong-Yuan Lu, Jiayin Yuan, Aatto Laaksonen, and Michael D. Fayer
     Microstructural and Dynamical Heterogeneities in Ionic Liquids
     Chemical Reviews (2020), 120, 5798-5877 https://dx.doi.org/10.1021/acs.chemrev.9b00693
427. Han-Wen Pei, Bin Li, Aatto Laaksonen and Yong-Lei Wang
     How Molecular Chiralities of Bis(mandelato)borate Anions Affect Their Binding Structures With Alkali Metal Ions and Microstructural Properties in Tetraalkylphosphonium Ionic Liquids
     Frontiers in Chemistry, 8, 65 (2020) doi: 10.3389/fchem.2020.00065
428. Yonglei Wang, Bin Li, Jiayin Yuan and Aatto Laaksonen
     The Effect of Phenyl Substitutions on Microstructures and Dynamics of Tetraalkylphosphonium Bis(trifluoromethylsulfonyl)imide Ionic Liquids
     ChemPhysChem, (2020) 21(11), 1202-1214.
     https://doi.org/10.3389/fchem.2020.00065

2019
266. Dragos Isac, Anton Airinei, Dan Maftei, Ionel Humelnicu, Francesca Mocci, Aatto Laaksonen and Mariana Pinteala
On the Charge-Transfer Excitations in Azobenzene Maleimide Compounds. A Theoretical Study.
Journal of Physical Chemistry A 123(26), 5525-5536, (2019)
https://doi.org/10.1021/acs.jpca.9b02082

265. 265. YongLei Wang, Sten Sarman, Mikhail Golets, Francesca Mocci, Zhong-Yuan Lu
     and Aatto Laaksonen
     Multi-Granular Modelling of Ionic Liquids,
     In Ionic Liquids (Eds. Rasmus Fehrmann & Catherine Santini) ISBN 978-3-11-058363-2 de Gruyter gmbh (2019)
     https://doi.org/10.1515/9783110583632-004
266. Han-Wen Pei & Aatto Laaksonen
     Feature vector clustering molecular pairs in computer simulations
     Journal of Computational Chemistry 40(29), 2539-2549, 2019.
     https://doi.org/10.1002/jcc.26028
267. Yihui Dong, Aatto Laaksonen, Wei Cao, Xiaoyan Ji and Xiaohua Lu
     AFM study of pH dependent adhesion of single protein to TiO2 surface
     Advanced Materials Interfaces, 6(14) 1900411 (2019).
     https://doi.org/10.1002/admi.201900411
268. 262. Sergiy Perepelytsya, Jozef Ulicný, Aatto Laaksonen and Francesca Mocci
     Pattern preferences of DNA nucleotide motifs by polyamines putrescine2+,
     spermidine3+, and spermine4+
     Nucleic Acid Research, 47(12), 6084-6097, 2019
     https://doi.org/10.1093/nar/gkz434
269. Shuai Liang, Kyle Wm Hall, Aatto Laaksonen, Zhengcai Zhang and Peter G. Kusalik Characterizing key features in the formation of ice and gas hydrate systems.
     Philosophical Transactions. A. 377(2146) 20180167 (2019)
     https://doi.org/10.1098/rsta.2018.0167
270. Chunyan Ma, Aatto Laaksonen, Chang Liu, Xiaohua Lu, and Xiaoyan Ji,
     The Peculiar Effect of Water on Ionic Liquids and Deep Eutectic Solvents,
     Chemical Society Reviews, 21, 8685-8720 (2018)
     https://doi.org/10.1039/C8CS00325D
271. 259. Yihui Dong, Xiaoyan Ji, Aatto Laaksonen, Wei Cao, Rong An, Linghong Lu, Xiaohua Lu
     Determination of the extremely small amount of protein interacting with TiO2 nanotubes by AFM-measurement,
     Biomaterials, 192, 368-376 (2019)
     https://doi.org/10.1016/j.biomaterials.2018.11.013
272. 258. Sten Sarman, Yong-Lei Wang and Aatto Laaksonen,
     Shear flow of smectic liquid crystals based on the Gay-Berne fluid and the soft sphere string-fluid
     Physical Chemistry Chemical Physics 21, 292-305 (2019)
     https://doi.org/10.1039/C8CP05077E

257.Mathieu Fossépré, Laurence Leherte, Aatto Laaksonen, and Daniel P. Vercauteren
Understanding structure and dynamics of small peptides and proteins through the lens of network science.
in Biomolecular Simulations in Drug Design, (Eds. Francesco Gervasio &Vojtech Spiwok)
Wiley 2019
doi.org/10.1002/9783527806836.ch6

2018256. 2018
         256. Leon Engelbrecht, Francesca Mocci, Aatto Laaksonen and Klaus R Koch
         A 195Pt NMR and MD Simulation Study of the Solvation of [PtCl6]2 in Water-Methanol and Water-Dimethoxyethane Binary Mixtures,
         Inorganic Chemistry, 57(19), 12025-12037 (2018)
         https://doi.org/10.1021/acs.inorgchem.8b01554
2018257. 255. A. V. Egorov, E. N. Brodskaya, and A. Laaksonen
         The Effect of Single-Atomic Ions on the Melting of Microscopic Ice Particles According to Molecular Dynamics Data
         Colloid Journal(2018), 80(5), 484-491.
         DOI: 10.1134/S1061933X1805006X
2018258. 254. Shen, Gulou; Laaksonen, Aatto; Lu, Xiaohua; Ji, Xiaoyan
         Developing Electrolyte Perturbed-Chain Statistical Associating Fluid Theory
         Density Functional Theory for CO2 Separation by Confined Ionic Liquids,
         Journal of Physical Chemistry C 122(27), 15464-15473, (2018)
         https://doi.org/10.1021/acs.jpcc.8b04120
2018259. 253. Yonglei Wang, Youliang Zhu, Zhongyuan Lu, and Aatto Laaksonen
         Electrostatic Interactions in Soft Particle Systems: Mesoscale Simulations of Ionic Liquids
         Soft Matter, (2018), 14(21), 4252-4267.
         https://doi.org/10.1039/C8SM00387D
2018260. 252. Sten Sarman, Yong-Lei Wang, Patrick Rohlmann, Sergei Glavatskih, and Aatto Laaksonen
         Rheology of phosphonium ionic liquids: An MD and experimental study.
         Physical Chemistry Chemical Physics, (2018), 20, 10193.
         https://doi.org/10.1039/C7CP08349A
2018261. 2017
         251. Yonglei Wang, Aatto Laaksonen and Michael D. Fayer
         Hydrogen Bonding vs pi-pi Stacking Interactions in Imidazolium-Oxalatoborate Ionic Liquid
         Journal of Physical Chemistry B (2017), 121(29), 7173-7179
         https://doi.org/10.1021/acs.jpcb.7b05564
2018262. Sten Sarman, Yonglei Wang and Aatto Laaksonen,
         Minimal Energy Dissipation Rate and Director Orientation Relative to External Dissipative Fields such as Temperature and Velocity Gradients in Nematic and Cholestric Liquid Crystals
         Computational Methods in Science and Technology, 23, 239 (2017)
         DOI:10.12921/cmst.2016.0000066
2018263. Matus Rebic, Francesca Mocci, Jozef Ulicny, Alexander Lyubartsev, Aatto Laaksonen,
         Coarse-Grained Simulation of Rodlike Higher-Order Quadruplex Structures at Different Salt Concentrations.
         ACS Omega(2017), 2(2), 386-396.
         https://doi.org/10.1021/acsomega.6b00419
2018264. 248. Wang, Yong-Lei; Golets, Mikhail; Li, Bin; Sarman, Sten; Laaksonen, Aatto
         Interfacial Structures of Trihexyltetradecylphosphonium-bis(mandelato)borate Ionic Liquid Confined between Gold Electrodes
         ACS Applied Materials & Interfaces(2017), 9(5), 4976-4987. https://doi.org/10.1021/acsami.6b14429
2018265. 247. Driver, G. W.; Huang, Y.; Laaksonen, A.; Sparrman, T.; Wang, Y.-L.; Westlund, P.-O.
         Correlated/non-correlated ion dynamics of charge-neutral ion couples:
         the origin of ionicity in ionic liquids
         Physical Chemistry Chemical Physics(2017), 19(7), 4975-4988.
         https://doi.org/10.1039/C6CP05801A
2018266. 2016
         Atzori, Alessio; Liggi, Sonia; Laaksonen, Aatto; Porcu, Massimiliano; Lyubartsev, Alexander P.; Saba, Giuseppe; Mocci, Francesca
         Base sequence specificity of counterion binding to DNA: what can MD simulations tell us
         Canadian Journal of Chemistry (2016), 94(12), 1181-1188.
         https://doi.org/10.1139/cjc-2016-0296
2018267. Wang, Yong-Lei; Sarman, Sten; Kloo, Lars; Antzutkin, Oleg N.; Glavatskih, Sergei;
         Laaksonen, Aatto
         Solvation structures of water in trihexyltetradecylphosphonium-orthoborate ionic liquids
         Journal of Chemical Physics(2016), 145(6), 064507/1-064507/11. https://doi.org/10.1063/1.4960506
2018268. 244. Mikhail Golets, Manishkumar Shimpi, Yonglei Wang, Oleg Antzutkin, Sergei Glavatskih and Aatto Laaksonen,
         Understanding the thermal decomposition mechanism of a halogen-free chelated orthoborate-based ionic liquid: a combined computational and experimental study
         Physical Chemistry Chemical Physics(2016),18(32), 22458-22466. https://doi.org/10.1039/C6CP03191A
2018269. 243. Matúš Rebic, Aatto Laaksonen, Jirí Šponer, Jozef Ulicný and Francesca Mocci
         Molecular Dynamics Simulation Study of Parallel Telomeric DNA Quadruplex at Different Ionic Strengths. Evaluation of Water and Ion Models
         Journal of Physical Chemistry B (2016), 120(30), 7380-7391.
         https://doi.org/10.1021/acs.jpcb.6b06485
2018270. Vereshchagin, Anatoliy A.; Sizov, Vladimir V.; Verjuzhskij, Mikhail S.; Hrom, Siarhei I.; Volkov, Alexey I.; Danilova, Julia S.; Novozhilova, Maria V.; Laaksonen, Aatto; Levin, Oleg V
         Interaction of amines with electrodes modified by polymeric complexes of Ni
         with salen-type ligands
         Electrochimica Acta(2016), 211, 726-734.
         https://doi.org/10.1016/j.electacta.2016.06.087
2018271. 241. Sten Sarman and Aatto Laaksonen
         Thermomechanical coupling in coarse grained cholesteric liquid crystal model systems with pitches of realistic length
         Physical Chemistry Chemical Physics(2016), 18(25), 16822-16829.
         https://doi.org/10.1039/C6CP02972H
2018272. 240. Yong-Lei Wang, Manishkumar R. Shimpi, Sten Sarman, Oleg N. Antzutkin, Sergei Glavatskih, Lars Kloo and Aatto Laaksonen.
         Atomistic Insight into Tetraalkylphosphonium-Bis(oxalato)borate Ionic Liquid/Water Mixtures II. Volumetric and Transport Properties.
         Journal of Physical Chemistry B, (2016), 120(30), 7446-7455
         DOI: 10.1021/acs.jpcb.6b02921
2018273. 239. Fossépré, Mathieu; Leherte, Laurence; Laaksonen, Aatto; Vercauteren, Daniel
         Multiscale design of coarse-grained elastic network-based models for
         the µ opioid receptor flexibility
         Journal of Molecular Modeling, (2016), 22(9), 1-20
         DOI: 10.1007/s00894-016-3092-z
2018274. Ilich A. Ibarra, Amber Mace, Sihai Yang, Junliang Sun, Sukyung Lee, Jong-San Chang,
         Aatto Laaksonen, Martin Schröder, and Xiaodong Zou,
         Adsorption Properties of MFM-400 and MFM-401 with CO2 and Hydrocarbons:
         Selectivity Derived from Directed Supramolecular Interactions.
         Inorganic Chemistry, (2016), 55(15), 7219-7228.
         Special Issue: Metal-Organic Frameworks for Energy Applications
         https://doi.org/10.1021/acs.inorgchem.6b00035
2018275. Guido Todde, Sven Hovmöller, Aatto Laaksonen
         The Influence of Mutations at the Proximal Histidine Position on the Fe-O2 Bond
         in Hemoglobin from Density Functional Theory
         Journal of Chemical Physics 144(9), 095101/1-095101/8 (2016)
         DOI: 10.1063/1.4942614
2018276. Sten Sarman, Yonglei Wang and Aatto Laaksonen
         Self-diffusion in the non-Newtonian regime of shearing liquid crystal model systems
         based on the Gay-Berne potential.
         Journal of Chemical Physics144(5), 054901/1-054901/10 (2016).
         https://doi.org/10.1063/1.4940731
2018277. 2015
         235. Alexander Lyubartsev, Aymeric Naome, and Aatto Laaksonen.
         Systematic Hierarchical Coarse-Graining with the Inverse Monte Carlo Method
         Journal of Chemical Physics,143(24), 243120/1-243120/8 (2015). https://doi.org/10.1063/1.4934095
2018278. 234. N. Benetis, Y.A. Dmitriev, F. Mocci, Francesca and A. Laaksonen
         Rotation Dynamics do not Determine the Unexpected Isotropy of Methyl Radical EPR Spectra. Journal of Physical Chemistry A, 119(35), 9385-9404. (2015).
         https://doi.org/10.1021/acs.jpca.5b05648
2018279. Amber Mace, Mikael Leetmaa, Aatto Laaksonen
         Temporal coarse graining of CO2 diffusion in Zeolite NaKA; from the quantum scale to the macroscopic
         Journal of Chemical Theory and Computation, 11(10), 4850-4860. (2015).
         https://doi.org/10.1021/acs.jctc.5b00401
2018280. Wang, Yong-Lei; Sarman, Sten; Li, Bin; Laaksonen, Aatto
         Multiscale modeling of the trihexyltetradecylphosphonium chloride ionic liquid
         Physical Chemistry Chemical Physics, 17(34), 22125-22135 (2015).
         https://doi.org/10.1039/C5CP02586A
2018281. 231. Naômé, Aymeric; Laaksonen, Aatto; Vercauteren, Daniel P.
         A coarse-grained simulation study of the structures, energetics, and dynamics of linear and circular DNA with its ions
         Journal of Chemical Theory and Computation, (2015), 11(6), 2813-2826
         https://doi.org/10.1021/acs.jctc.5b00113
2018282. 230. Sarman, Sten; Wang, Yong-Lei; Laaksonen, Aatto
         Non-Newtonian rheological properties of shearing nematic liquid crystal model systems based on the Gay-Berne potential
         Physical Chemistry Chemical Physics(2015), 17(25), 16615-16623
         https://doi.org/10.1039/C5CP02468D
2018283. Francesca Mocci and Aatto Laaksonen
         Combining MD simulations and NMR spectroscopy for molecular insight and methodological synergy. The integrated MD-NMR method
         Specialist Periodical Reports on Nuclear Magnetic Resonance, Volume 44
         (Ed. Krystyna Kamienska-Trela) Royal Society of Chemistry, 2015.
         https://doi.org/10.1039/9781782622758-00592
2018284. Yong-Lei Wang, Sergei Glavatskih, Oleg N. Antzutkin, Mark Rutland and Aatto Laaksonen
         Atomistic insight into tetraalkylphosphonium-bis(oxalato)borate ionic liquid/water mixtures. I. Local microscopic structure.
         Journal of Physical Chemistry C, 119(16), 5251-5264 (2015) https://doi.org/10.1021/acs.jpcb.5b00667
2018285. Todde Guido, Sven Hovmöller, and Aatto Laaksonen,
         Influence of Anti-freeze Proteins on the ice/water interface
         Journal of Physical Chemistry B (2015), 119(8), 3407-3413.
         https://doi.org/10.1021/jp5119713
2018286. Matúš Rebic Francesca Mocci, Aatto Laaksonen and Jozef Ulicny
         Multiscale Simulations of Human Telomeric G-Quadruplex DNA
         Journal of Physical Chemistry B (2015), 119(1), 105-113
         https://doi.org/10.1021/jp5103274
2018287. Sten Sarman and Aatto Laaksonen
         Molecular dynamics simulation of planar elongational flow in a nematic liquid crystal
         based on the Gay-Berne potential
         Physical Chemistry Chemical Physics(2015), 17(5), 3332-3342.
         https://doi.org/10.1039/C4CP04891A
2018288. 2014
         Todde Guido, Christopher Whitman, Sven Hovmöller, and Aatto Laaksonen,
         Induced Ice Melting by the Snow Flea Anti-freeze Protein from MD Simulations
         Journal of Physical Chemistry B (2014), 118(47), 13527-13534.
         https://doi.org/10.1021/jp508992e
2018289. Mathieu Fossépré , Laurence Leherte, , Daniel P. Vercauteren, Aatto Laaksonen
         On the modularity of the intrinsic flexibility of the opioid receptor: a computational study
         PLoS One(2014), 9(12), e115856/1-e115856/29
         DOI: 10.1371/journal.pone.0115856
2018290. Wang, Yong-Lei; Lu, Zhong-Yuan; Laaksonen, Aatto
         Interfacial Structure and Orientation of Confined Ionic Liquids on Charged Quartz Surfaces, Physical Chemistry Chemical Physics (2014), 16(42), 23329-23339
         https://doi.org/10.1039/C4CP03077J
2018291. Wang, Yong-Lei; Lu, Zhong-Yuan; Laaksonen, Aatto
         Heterogeneous dynamics of ionic liquids in confined films with varied film thickness,
         Physical Chemistry Chemical Physics, 2014, 16, 20731—20740
         https://doi.org/10.1039/C4CP02843K
2018292. Ocean Cheung, Zoltán Bacsik, Panagiotis Krokidas, Amber Mace, Aatto Laaksonen,
         and Niklas Hedin
         K+ exchanged zeolite ZK-4 as a highly selective sorbent for CO2
         Langmuir, (2014), 30(32), 9682-9690
         https://doi.org/10.1021/la502897p
2018293. 219. Naômé, Aymeric; Laaksonen, Aatto; Vercauteren, Daniel P.
         A solvent-mediated coarse-grained model of DNA derived with the systematic Newton inversion method
         Journal of Chemical Theory and Computation, (2014), 10(8), 3541-3549.
         https://doi.org/10.1021/ct500222s
2018294. Sten Sarman and Aatto Laaksonen
         Director alignment relative to temperature gradients in nematic liquid crystal model systems studied by Molecular Dynamics simulations,
         Physical Chemistry Chemical Physics, (2014), 16(28), 14741-14749
         https://doi.org/10.1039/C4CP01451K
2018295. Yong-Lei Wang, Faiz Ullah Shah, Sergei Glavatskih, Oleg N. Antzutkin, and Aatto Laaksonen
         Atomistic insight into orthoborate-based ionic liquids I. Force field development and evaluation
         Journal of Physical Chemistry C, (2014), 118(29), 8711-8723
         https://doi.org/10.1021/jp503029d
2018296. Guido Todde, Sven Hovmöller, Aatto Laaksonen and Francesca Mocci
         Glucose oxidase from Penicillium Amagasakiense: insight on its denaturation from Molecular Dynamics Simulations.
         Proteins: Structure, Function, and Bioinformatics(2014), 82(10), 2353-2363.
         DOI: 10.1002/prot.24596
2018297. Vladimir V. Sizov, Markku J. Lampinen and Aatto Laaksonen
         Molecular Dynamics simulation of oxygen diffusion in cubic yttria stabilized Zirconia
         Solid State Ionics, (2014), 266, 29-35.
         https://doi.org/10.1016/j.ssi.2014.08.003
2018298. 214. Tianyang Sun, Guang Han, Matteus Lindgren, Zhijian Shen and Aatto Laaksonen
         Dependence of Protein Binding on Surface Hydrophobicity: Interactions between Lactoferrin and Bone Morphogenetic Protein-2 with a Rutile Surface
         Biomaterials Science(2014), 2(8), 1090-1099.
         DOI: 10.1039/C4BM00021H
2018299. 213. Joakim P. M. Jämbeck, Emma S. E. Eriksson, Aatto Laaksonen, Alexander P. Lyubartsev,
         and Leif A. Eriksson
         Molecular Dynamics Studies of Liposomes as Carriers for Photosensitizing Drugs: Development,Validation and Modeling with a Coarse-Grained Model
         Journal of Chemical Theory and Computation, 10, 5-13 (2014)
         https://doi.org/10.1021/ct400466m
2018300. 212. Hui Lu, Zhi-Jia Zheng, Xian Lin, Fei Xu, Han Bi, Aatto Laaksonen
         Grain growth behavior, surface morphology evolution, structures, and optical properties of ZnO thin films prepared by RF reactive magnetron sputtering
         Journal of Optoelectronics & Advanced Materials, 2014, 16(1-2) 170-175.
         https://www.diva-portal.org/smash/record.jsfpid=diva2:710448
2018301. 211. Yong-Lei Wang, Fredrik Hedman, Massimiliano Porcu, Francesca Mocci and
         Aatto Laaksonen
         Non-Uniform FFT and its applications in particle simulations
         Applied Mathematics, 5, 520-541 (2014).
         DOI: 10.4236/am.2014.53051
2018302. Tian-Yang Sun, Li-Jun Liang, Qi Wang, Aatto Laaksonen and Tao Wu
         A molecular dynamics study on pH response of protein adsorbed on peptide-modified polyvinyl alcohol hydrogel.
         Biomaterials Science, (2014), 2(3), 419-426.
         DOI: 10.1039/C3BM60213C
2018303. Amber Mace, Kari Laasonen and Aatto Laaksonen,
         Determining energy barriers for CO2 and N2 in zeolite NaKA using constrained Ab-initio Molecular Dynamics,
         Physical Chemistry Chemical Physics, 2014, 16 (1), 166 – 172
         https://doi.org/10.1039/C3CP52821A
2018304. 2013
         208. Amber Mace, Niklas Hedin, and Aatto Laaksonen_
         Role of ion mobility in molecular sieving CO2 over N2 with zeolite NaKA
         Journal of Physical Chemistry C (2013), 117(46), 24259-24267.
         https://doi.org/10.1021/jp4048133
2018305. A.Metere, T. Oppelstrup, S. Sarman, A. Laaksonen, and M. Dzugutov
         Formation of the smectic-B crystal from a simple monatomic liquid
         Physical Review E, (2013), 88(6-A), 062502
         https://doi.org/10.1103/PhysRevE.88.062502

206. Francesca Mocci, Aatto Laaksonen, Yong-Lei Wang, Giuseppe Saba, Adolfo Lai and Flaminia Cesare Marincola
     CompChem and NMR Probing Ionic Liquids,
     in The Structure of Ionic Liquids (Soft and Biological Matter),
     Eds. Ruggero Caminiti and Lorenzo Gontrani, Springer, New York (2013).
     DOI 10.1007/978-3-319-01698-6
207. 205. Zhijia Zheng, Hui Lu, Han Bi, Xian Lin, Aatto Laaksonen
     Photoluminescence properties of ZnO:Al films deposited on flexible PET substrate by RF reactive magnetron sputtering
     Optoelectronics & Advanced Materials (Rapid Commun.) 2013, 7(9-10) 676-679.
     https://www.researchgate.net/publication/289209329_Photoluminescence_properties_of_ZnOAl_films_deposited_on_flexible_PET_substrate_by_RF_reactive_magnetron_sputtering
208. Yong-Lei Wang, Aatto Laaksonen, and Zhong-Yuan Lu,
     Influence of ionic liquid film thickness on ion pair distributions and orientations at graphene and vacuum interfaces
     Physical Chemistry Chemical Physics, (2013), 15(32), 13559-13569.
     https://doi.org/10.1039/C3CP51226F
209. Yong-Lei Wang, Alexander Lyubartsev, Zhong-Yuan Lu and Aatto Laaksonen,
     Multiscale coarse-grained simulations of ionic liquids: comparison of three approaches to derive
     effective potentials
     Physical Chemistry Chemical Physics, 15(20), 7701-7712 (2013).
     https://doi.org/10.1039/C3CP44108C
210. Sten Sarman and Aatto Laaksonen
     Thermomechanical coupling, heat conduction and director rotation in cholesteric liquid crystals studied by Molecular Dynamics simulations
     Physical Chemistry Chemical Physics, 15, 3442—3453 (2013).
     DOI: 10.1039/c2cp42582c
211. 201. Yonglei Wang, Aatto Laaksonen, Zhongyuan Lu
     Implementation of non-uniform FFT based Ewald summation in dissipative particle dynamics method
     Journal of Computational Physics 235 666–682 (2013).
     https://doi.org/10.1016/j.jcp.2012.09.023
212. K. Aidas, H. Ågren, J. Kongsted, A. Laaksonen, F. Mocci.
     A quantum mechanics/molecular dynamics study of electric field gradient fluctuations in the liquid phase. The case of Na+ in aqueous solution.
     Physical Chemistry Chemical Physics, 15, 1621-1631 (2013).
     DOI: 10.1039/c2cp41993a
213. 199. Jämbeck, Joakim P. M.; Mocci, Francesca; Lyubartsev, Alexander P.; Laaksonen Aatto
     Partial atomic charges and their impact on the free energy of solvation
     Journal of Computational Chemistry 34, 187–197 (2013).
     DOI:1002/jcc.23117
214. Yong-Lei Wang, Rochelle S. Lawrence, Zhong-Yuan Lu, Aatto Laaksonen
     Molecular dynamics study of aqueous solution of polyethylene oxide. Critical test of force field models
     Soft Materials, 11, 371–383 (2013).
     https://doi.org/10.1080/1539445X.2012.669221
215. 2012
     197. Sten Sarman and Aatto Laaksonen
     Twist viscosities and flow alignment of biaxial nematic liquid crystal phases of a soft ellipsoid-string fluid studied by molecular dynamics simulation
     Physiscal Chemistry Chemical Physics, 14, 11999–12013 (2012).
     DOI: https://doi.org/10.1039/C2CP41456B
216. Francesca Mocci and Aatto Laaksonen
     Insight into nucleic acid counterion interactions from inside molecular dynamics simulations is
     “worth its salt”
     Soft Matter, 8, 9268–9284 (2012).
     https://doi.org/10.1039/C2SM25690H
217. 195. Yong-Lei Wang, Zhong-Yuan Lu and Aatto Laaksonen
     Specific binding structures of dendrimers on lipid bilayer membranes
     Physical Chemistry Chemical Physics,14, 8348–8359 (2012).
     DOI: https://doi.org/10.1039/C2CP40700K
218. 194. Konstantinos I. Vatalis, Aatto Laaksonen, George Charalampidesa, Nikolas P. Benetis
     Intermediate technologies towards low-carbon economy
     Renewable and Sustainable Energy Reviews 16, 3391– 3400 (2012).
     https://doi.org/10.1016/j.rser.2012.02.031
219. Alexander V. Larin, Amber Mace, Andrey A. Rybakov, Aatto Laaksonen
     Carbonate ‘‘door’’ in the NaKA zeolite as the reason of higher CO2 uptake relative to N2
     Microporous and Mesoporous Materials 162 98–104 (2012).
     https://doi.org/10.1016/j.micromeso.2012.06.005
220. 192. Aatto Laaksonen, Alexander Lyubartsev and Francesca Mocci,
     DynaMix Studies of Solvation, Solubility and Permeability
     in “Molecular Dynamics - Studies of Synthetic and Biological Macromolecules”
     (Ed. L. Wang) Intech Publishers 2012. ISBN 978-953-51-0444-5
     DOI:10.5772/35955
221. 2011
     191. Andrei V. Egorov, Alexander P. Lyubartsev, and Aatto Laaksonen
     Glycerol-water mixtures. A molecular dynamics simulation study
     Journal of Physical Chemistry B, (2011), 115(49), 14572-14581.
     DOI: 1021/jp208758r
222. 190. Larin, Alexander V.; Rybakov, Andrey A.; Zhidomirov, Georgii M.; Mace, Amber;
     Laaksonen, Aatto; Vercauteren, Daniel P.
     Oxide clusters as source of the third oxygen atom for the formation of carbonates in alkaline earth dehydrated zeolites.
     Journal of Catalysis (2011), 281(2), 212-221.
     https://doi.org/10.1016/j.jcat.2011.05.002
223. Sarman, Sten; Laaksonen, Aatto.
     Molecular dynamics simulation of viscous flow and heat conduction in liquid crystals.
     Journal of Computational and Theoretical Nanoscience (2011), 8(7), 1081-1100. DOI: 10.1166/jctn.2011.1784
224. Sarman, Sten; Laaksonen, Aatto.
     The heat conductivity of liquid crystal phases of a soft ellipsoid string-fluid evaluated by molecular dynamics simulation.
     Physical Chemistry Chemical Physics, (2011), 13(13), 5915-5925.
     DOI: https://doi.org/10.1039/C0CP02617D
225. Rios, Ramon; Schyman, Patric; Sunden, Henrik; Zhao, Gui-Ling; Ullah, Farman; Chen, Li-Jun; Laaksonen, Aatto; Cordova, Armando.
     Nonlinear Effects in Asymmetric Amino Acid Catalysis by Multiple Interconnected Stereoselective Catalytic Networks.
     Chemistry - A European Journal (2010), 16(47), 13935-13940.
     https://doi.org/10.1002/chem.201002249
226. 2010
     186. Hedin, Niklas; Chen, Li Jun; Laaksonen, Aatto.
     Sorbents for CO2 capture from flue gas - aspects from materials and theoretical chemistry. Nanoscale (2010), 2(10), 1819-1841.
     DOI: https://doi.org/10.1039/C0NR00042F
227. Lu, Hui; Tu, Yaoquan; Lin, Xian; Fang, Bin; Luo, Duanbin; Laaksonen, Aatto.
     Effects of laser irradiation on the structure and optical properties of ZnO thin films.
     Materials Letters (2010), 64(19), 2072-2075.
     https://doi.org/10.1016/j.matlet.2010.06.022
228. Liu, Qingling; Mace, Amber; Bacsik, Zoltan; Sun, Junliang; Laaksonen, Aatto;
     Hedin, Niklas.
     NaKA sorbents with high CO2-over-N2 selectivity and high capacity to adsorb CO2.
     Chemical Communications (Cambridge, United Kingdom) (2010), 46(25), 4502-4504.
     DOI: https://doi.org/10.1039/C000900H

183. Naome, Aymeric; Schyman, Patric; Laaksonen, Aatto; Vercauteren, Daniel P.
     Molecular dynamics simulation of 8-oxoguanine containing DNA fragments reveals altered hydration and ion binding patterns. [Erratum to document cited in CA152:519540].
     Journal of Physical Chemistry B (2010), 114(19), 6763.
     DOI: 10.1021/jp1000539
184. 182. Sarman, Sten; Laaksonen, Aatto.
     The temperature dependence of the heat conductivity of a liquid crystal studied by molecular dynamics simulation.
     Chemical Physics Letters (2010), 485(1-3), 77-82.
     https://doi.org/10.1016/j.cplett.2009.11.073
185. Lyubartsev, Alexander; Mirzoev, Alexander; Chen, LiJun; Laaksonen, Aatto
     Systematic coarse-graining of molecular models by the Newton inversion method
     Faraday Discussions, 144, 43-56, 2010.
     DOI: https://doi.org/10.1039/B901511F
186. 180. Yaoquan Tu; Aatto Laaksonen
     Implementing Quantum Mechanics into Molecular Mechanics Combined QM/MM Modelling Methods
     Advances in Quantum Chemistry, 59, Chap. 1, 1-17 (2010)
     DOI: 1016/S0065-3276(10)59001-4
187. 2009
     Lindgren, Matteus; Laaksonen, Aatto; Westlund, Per-Olof.
     A theoretical spin relaxation and MD simulation study of the Gd(H2O)_9^3+ complex. Physical Chemistry Chemical Physics (2009), 11(44), 10368-10376.
     doi: 10.1039/b907099k
188. Jesudason, C. G.; Lyubartsev, A. P.; Laaksonen, A..
     Conformational characteristics of single flexible polyelectrolyte chain.
     European Physical Journal E: Soft Matter and Biological Physics (2009), 30(4), 341-350.
     https://doi.org/10.1140/epje/i2009-10532-5
189. Sarman, Sten; Laaksonen, Aatto.
     Flow alignment phenomena in liquid crystals studied by molecular dynamics simulation.
     Journal of Chemical Physics (2009), 131(14), 144904/1-144904/12.
     DOI: 10.1063/1.3238549
190. Sarman, Sten; Laaksonen, Aatto.
     Evaluation of the viscosities of a liquid crystal model system by shear flow simulation. Chemical Physics Letters (2009), 479(1-3), 47-51.
     https://doi.org/10.1016/j.cplett.2009.07.097
191. Lyubartsev, Alexander; Tu, Yaoquan; Laaksonen, Aatto
     Hierarchical Multiscale Modelling Scheme from First Principles to Mesoscale
     Journal of Theoretical and Computational Nanoscience, 6(5), 951-959, (2009).
     DOI: 10.1166/jctn.2009.1130
192. Aatto Laaksonen and Lennart Bergström,
     Self-assembled Materials
     in Encyclopedia of Complexity and Systems Science
     (Ed. Meyers, Robert A.) Springer Verlag (2009) ISBN: 978-0-387-30440-3
     DOI: 10.1007/978-0-387-30440-3_470
193. Schyman, Patric, Eriksson, Leif A., and Laaksonen, Aatto
     Hydrogen Abstraction from Deoxyribose by a Neighboring 3 '-Uracil Peroxyl Radical,
     Journal of Physical Chemistry, B 113(18), 6574-6578, (2009).
     https://doi.org/10.1021/jp9007569
194. 2008
     172. Patric Schyman and Aatto Laaksonen
     On the effect of low-energy electron induced DNA strand break in aqueous solution:
     A theoretical study indicating guanine being a weak link in DNA.
     Journal of the American Chemical Society, 130 (37), 12254-12255 (2008).
195. J. Kowalewski, A. Egorov, D. Kruk, A. Laaksonen, S. Nikkhou Aski, G. Parigi, P.-O. Westlund,
     Extensive NMRD studies of Ni(II) salt solutions in water and water–glycerol mixtures
     Journal of Magnetic Resonance, 195(1), 103-111 (2008).
196. Patric Schyman, Aatto Laaksonen, Håkan W. Hugosson,Phosphodiester bond rupture in 50 and 30 cytosine monophosphate in aqueous environment and the effect of low-energy electron attachment: A Car–Parrinello QM/MM MD study,
     Chemical Physics Letters 462(4-6) 289–294 (2008).
197. Patric Schyman, Leif A Eriksson and Aatto Laaksonen
     Hydrogen Abstraction From a Deoxyribose by a Neighboring 3’ Uracil Peroxyl Radical
     Chemical Physics Physical Chemistry, 9(45) 5975-5979, 2008.
198. 168. Andrei V. Egorov, Elena N. Brodskaya, and Aatto Laaksonen
     Computer Simulations Studies of Solid–Liquid Phase Transitions in Solid Water Nano Particles
     Journal of Computational and Theoretical Nanoscience , 5, 1–9, 2008
199. Patric Schyman, Leif A Eriksson, Ruo B Zhang, and Aatto Laaksonen.
     Hydroxyl radical - Thymine adduct induced DNA damages
     Chemical Physics Letters 458(1-3) 186-189 2008.
200. Andrei V. Egorov, Elena N. Brodskaya and Aatto Laaksonen,
     Molecular dynamics simulation study of solid-liquid phase transition in water clusters.
     The effect of cluster size.
     Synthesis and Reactivity in Inorganic Metal-organic and Nano-metal Chemistry, 38, 62-67, 2008.
201. 165. C.J. Law, J. Almqvist, J. Bernstein, Y. Huang, A. Laaksonen, D-N Wang and S. Hovmöller.
     Salt-bridge dynamics control substrate-induced conformational change in the membrane transporter GlpT
     Journal of Molecular Biology 378(4) 828-839 (2008).
202. 2007
     164. Yaoquan Tu, Lennart Nilsson and Aatto Laaksonen,
     A highly efficient ab initio tight-binding-like approximate density-functional quantum mechanical method (2007)
     Lecture Notes in Computer Science (LNCS 4699) 100, 100-108, Springer Verlag.
203. 163. Schyman, Patric, Zhang, Rubo, Eriksson, Leif A. and Laaksonen, Aatto
     Hydrogen abstraction from deoxyribose by a neighbouring uracil-5-yl radical,
     PhysChemChemPhys, 9(45), 5975-5979 (2007).
204. 162. Almqvist, Jonas, Huang, Yafei, Laaksonen, Aatto, Wang, Da-Neng, and Hovmoeller, Sven
     Docking and homology modeling explain inhibition of the human vesicular glutamate transporters,
     Protein Science, 16(9), 1819-1829 (2007).
205. 161. Henrik Rundgren, Pekka Mark and Aatto Laaksonen,
     Molecular dynamics simulations of conserved Hox protein hexapeptides. I. Folding behavior in water solution
     Journal of Molecular Structures. (THEOCHEM), 810, 113-120, 2007.
206. 160. Henrik Rundgren, Pekka Mark and Aatto Laaksonen,
     Molecular dynamics simulations of conserved Hox protein hexapeptides. II. Folded structures in water solution
     Journal of Molecular Structures (THEOCHEM) 805 (1-3): 61-70, 2007.
207. 2006
     159. Yaoquan Tu, Sven. P. Jacobsson and Aatto Laaksonen,
     Efficient ab initio tight-binding-like method for electronic structure calculations.
     Physical Review B 74, 205104 (2006)
208. 158. Fredrik Hedman and Aatto Laaksonen
     Ewald summation based on non-uniform fast Fourier transform
     Chemical Physics Letters, 425 (1-3): 142-147, 2006
209. 157. Martin Dahlberg and Aatto Laaksonen
     Preferential solvation of phenol in binary mixed solvents
     Journal of Physical Chemistry A, 110(6), 2253-2258 (2006).
210. 156. Raimo Lohikoski and Aatto Laaksonen,
     Simple Models for Non-linear States of Double-stranded DNA
     In “Modern methods for theoretical physical chemistry of biopolymers''.
     (Eds. S. Tanaka, J. Lewis, and E. Starikow). Elsevier (2006)
211. 155. Raimo Lohikoski, Martin Dahlberg and Aatto Laaksonen,
     Computer Simulations of DNA Stretching
     In “Modern methods for theoretical physical chemistry of biopolymers''.
     (Eds. S. Tanaka, J. Lewis, and E. Starikow). Elsevier (2006)
212. Juraj Bunta, Martin Dahlberg, Leif A. Eriksson, Nikolai Korolev, Aatto Laaksonen, Raimo Lohikoski, Alexander Lyubartsev, Miroslav Pinak and Patric Schyman,
     Solvating, manipulating, damaging and repairing DNA in a computer,
     International Journal of Quantum Chemistry, 107, 279-291 (2006).
213. 153. Juraj K. Bunta, Aatto Laaksonen, Toshiuki Nemoto and Miroslav Pinak
     DNA strand break - structural properties studied by molecular dynamics simulation
     Computational Biology and Chemistry, 30, 112-119
214. Andrei Egorov, Andrei Komolkin, Alexander Lyubartsev and Aatto Laaksonen
     First and second hydration shell of Ni2+ studied by Molecular dynamics simulations.
     Theoretical Chemistry Accounts, 115(2-3), 170 (2006)
215. 151. Andrei V. Egorov, Elena N. Brodskaya and Aatto Laaksonen.
     Molecular Dynamics simulation of solid-liquid phase transition in small water aggregates.
     Computational Materials Science, 36, 166-170 (2006).
216. 2005
     Yaoquan Tu and Aatto Laaksonen,
     Towards first-principles simulations of macromolecules: From reliable semi-empirical schemes to ab initio TB-DFT.
     In ”Advances in Algorithms for Macromolecular Simulation”.
     (Eds. C. Chipot, R. Elber, A. Laaksonen, B. Leimkuhler, A. Mark, T. Schlick,
     C. Schuette, R. Skeel),
     Lecture Notes in Computational Science & Engineering, Springer Verlag, 2005.
217. R. Lohikoski, J. Timonen and A. Laaksonen
     Molecular dynamics simulation of single DNA stretching reveals a novel structure.
     Chemical Physics Letters, 407, 23-29 (2005).
218. P. Schyman , J. Danielsson , M. Pinak and A. Laaksonen
     Theoretical study of the human DNA repair protein hOGG1 activity.
     Journal of Physical Chemistry A 109 1713-1719 (2005).
219. Yaoquan Tu and Aatto Laaksonen.
     Quantum chemistry study of monomer electronic properties in water clusters
     and liquid water and methanol
     International Journal of Quantum Chemistry, 102, 888-896 (2005).
     (J.A. Pople Memorial Issue).
220. 2004
     Hritz, J. Ulicny, A. Laaksonen, D. Jancura and P. Miskovsky
     Molecular interaction model for the C1B domain of protein kinase C-gamma in the complex with its activator phorbol-12-myristate-13-acetate in water solution and lipid bilayer.
     Journal of Medicinal Chemistry, 47 6547-6555 (2004).
221. N. Korolev, AP Lyubartsev,A Laaksonen and L. Nordenskiold
     A molecular dynamics simulation study of polyamine- and sodium-DNA.
     Interplay between polyamine binding and DNA structure.
     European Biophysics Journal with Biophysics Letters, 33 671-682 (2004).
222. 144. F. Mocci, A. Laaksonen, A.P. Lyubartsev and G. Saba G
     Molecular dynamics investigation of Na-23 NMR relaxation in oligomeric DNA aqueous solution.
     Journal of Physical Chemistry B 108 16295-16302 (2004).
223. N. Korolev, A.P. Lyubartsev and A. Laaksonen
     Electrostatic background of chromatin fiber stretching.
     Journal of Biomolecular Structure and Dynamics, 22 215-226 (2004).
224. Ansuman Lahiri, Jozef Ulicny and Aatto Laaksonen.
     Theoretical analysis of the excited state properties of Wybutine: A natural probe for transfer RNA dynamics.
     International Journal of Molecular Sciences 5 75-83 (2004).
225. K. Magnus Åberg, Alexander P. Lyubartsev, Sven P. Jacobsson and Aatto Laaksonen.
     Determination of solvation free energies by adaptive expanded ensemble molecular dynamics.
     Journal of Chemical Physics, 120(8) 3770-3776 (2004).
226. 140. Nikolai Korolev, Alexander Lyubartsev, Aatto Laaksonen and Lars Nordenskiöld.
     A molecular dynamics simulation study of oriented DNA with polyamine and sodium counter-ions. Sequence specific interactions and e.ects on DNA structure.
     Biopolymers, 73(5), 542-555 (2004).
227. 2003
     139. Nikolai Korolev, Alexander Lyubartsev, Aatto Laaksonen and Lars Nordenskiöld.
     A molecular dynamics simulation study of oriented DNA with polyamine and sodium
     counter-ions. Averaged binding of water and cations
     Nucleic acids research, 31(20), 5971-5981 (2003).
228. Yaoquan Tu, Sven P. Jacobsson and Aatto Laaksonen.
     Re-examination of the NDDO approximation and introduction of a new model beyond it.
     Molecular Physics, 101(19) 3009-3015 (2003).
229. 137. Elena N. Brodskaya, Andrei V. Egorov, Alexander P. Lyubartsev
     and Aatto Laaksonen.
     Computer modeling of melting of ionized ice microcrystals.
     Journal of Chemical Physics, 119(19) 10237-10246 (2003).
230. Sergei D. Ivanov, Alexander, P. Lyubartsev and Aatto Laaksonen.
     Bead-Fourier Path Integral Molecular Dynamics.
     Physical Review E, 67(6), 066710/1-066710/11, (2003).
231. Jonas Danielsson and Aatto Laaksonen.
     Gas Phase Isomerization of Urocanic Acid.
     Chemical Physics Letters, 370(5-6) 625-630 (2003).
232. 134. A. Egorov, A.V. Komolkin, V.I. Chizhik, P.V. Yushmanov, A.P. Lyubartsev
     and A. Laaksonen.
     Temperature and concentration effects on Li+-ion hydration.
     A molecular dynamics simulation study.
     Journal of Physical Chemistry B, 107(14) 3234-3242 (2003).
233. 133. Andrei Egorov, Elena Brodskaya and Aatto Laaksonen.
     The effect of ions on solid-liquid phase transition in small water clusters.
     A molecular dynamics simulation study.
     Journal of Chemical Physics, 118(14) 6380-6386 (2003).
234. Alexander P. Lyubartsev and Aatto Laaksonen
     On the reduction of molecular degrees of freedom in computer simulations.
     In: “Novel methods in soft matter simulations”
     (Eds. M. Karttunen, I. Vattulainen and A. Lukkarinen)
     Springer Lecture Notes in Physics, Springer Verlag, 2003.
235. Raimo Lohikoski, Jussi Timonen, Alexander Lyubartsev and Aatto Laaksonen
     Internal structure and dynamics of the decamer d(ATGCAGTCAG)2
     in Li+ H2O solution. A molecular dynamics simulation study
     Molecular Simulation 29(1), 55 (2003).
236. 2002
     Alexander P. Lyubartsev, Mikko Karttunen, Ilpo Vattulainen and Aatto Laaksonen.
     On coarse-graining by the Inverse Monte Carlo method:
     Dissipative Particle Dynamics simulations made to precise tool in soft matter modeling.
     Softmaterials, 1(1), 212-137 (2002).
237. Elena Brodskaya, Alexander P. Lyubartsev and Aatto Laaksonen.
     Investigation of water clusters containing H+, OH- and H3O+ ions in atmospheric conditions.
     A Molecular Dynamics Simulation study
     Journal of Physical Chemistry B, 106(25), 6479-6487 (2002).
238. Nikolai Korolev, Alexander Lyubartsev, Lars Nordenskiöld and Aatto Laaksonen.
     On the competition between water, metal ions and spermine in binding to DNA.
     A Molecular Dynamics computer simulation study
     Biophysical Journal, 82(6), 2860-2875 (2002).
239. Elena Brodskaya Viktor Zakharov and Aatto Laaksonen.
     Spontaneous polarization of thin water films in non-wettable capillaries
     by the data from numerical experiment.
     Colloid Journal, 64(5), 544-549 (2002).
240. 126. Elena Brodskaya Viktor Zakharov and Aatto Laaksonen.
     Computer simulation of thin water .lms in non-wettable capillaries.
     The Laplace pressure and disjoining pressure
     Colloid Journal, 64(5), 538-544 (2002).
241. Göran Widmalm, E Andreas Larsson, Jozef Ulicny and Aatto Laaksonen
     Analysis of NMR J-couplings in Partially Protected Galactopyranosides
     Organic Letters, 4(11), 1831-1834 (2002).
242. 124. Jonas Danielsson, Arvid Nilsson and Aatto Laaksonen.
     Hydration Structure and Conformational Dynamics of Urocanic Acid in Aqueous Solution.
     A Computer Simulation Study.
     Molecular Physics, 100(12), 1873-1886 (2002).
243. Andrei Egorov, Elena Brodskaya, Alexander P. Lyubartsev and Aatto Laaksonen
     Molecular dynamics simulation of the solid-liquid phase transition in
     small water clusters ((H2O)n, under conditions typical for troposphere.
     Molecular Physics, 100(7), 941-951 (2002).
244. 122. Elena Brodskaya, Alexander P. Lyubartsev and Aatto Laaksonen
     Molecular Dynamics simulations of water clusters with ions in atmospheric conditions.
     Local Structure and kinetic, electric and thermodynamic properties.
     Journal of Chemical Physics, 116(18), 7879-7892 (2002).
245. 2001
     J. Arvid Nilsson, A.P. Lyubartsev, Leif A. Eriksson, and Aatto Laaksonen.
     Molecular dynamics simulations of ubi-quinone:
     A survey over torsional potentials and hydrogen bonds.
     Molecular Physics 99, 1795-1804 (2001).
246. Arvid Söderhäll and Aatto Laaksonen.
     Molecular dynamics simulations of ubiquinone inside a lipid bilayer
     Journal of Physical Chemistry B 105, 9308-9315 (2001).
247. 119. Alexander P. Lyubartsev, Sven P. Jacobsson, Göran Sundholm and Aatto Laaksonen
     Solubility of Organic Compounds in Water/Octanol System.
     An Expanded Ensemble Molecular Dynamics Simulation Study of log P parameters
     Journal of Physical Chemistry B, 105, 7775-7782 (2001).
248. 118. Christer Höög, Aatto Laaksonen and Göran Widmalm
     Molecular dynamics simulations of the phosphodiester-linked repeating units
     of the Haemophilus influenzae types c and f capsular polysaccharides
     Journal of Physical Chemisry B,105,7074-7079 (2001).
249. Yaoquan Tu and Aatto Laaksonen.
     Atomic Charges in molecular mechanical force fields: A theoretical insight
     Physical Review E 64 (2-2), 6703-6710 (2001).
250. Jonas Danielsson, Jozef Ulicny and Aatto Laaksonen.
     A TD-DFT study of the photochemistry of Urocanic acid in biologically relevant
     ionic, rotameric and protomeric forms.
     Journal of American Chemical Society 123, 9817-9821 (2001).
251. Elena Brodskaya Viktor Zakharov and Aatto Laaksonen.
     Computer Simulation Study of Water Film in Narrow Unwetted Slit
     Langmuir, 17, 4443-4450 (2001).
252. Nikolai Korolev, Alexander Lyubartsev, Lars Nordenskiöld and Aatto Laaksonen
     Spermine: An Invisible Component in the Crystals of B-DNA.
     A Grand Canonical Monte Carlo and Molecular Dynamics Simulation Study
     Journal of Molecular Biology 308(5), 907-917 (2001).
253. Ansuman Lahiri, Lennart Nilsson and Aatto Laaksonen
     Exploring the idea of self-guided dynamics
     Journal of Chemical Physics, 114(14), 5993-5999 (2001).
254. Aleksey Vishnyakov, Alexander P. Lyubartsev and Aatto Laaksonen
     Molecular Dynamics Simulations of Dimethylsulfoxide and Dimethylsulfoxide–Water Mixture
     Journal of Physical Chemistry B 105(10), 1702-1710 (2001).
255. Aleksey Vishnyakov, Göran Widmalm and Aatto Laaksonen
     Molecular dynamics simulations of -D-Manp-(1-3)--D-Glcp-OMe in methanol and in dimethylsulfoxide solutions
     Journal of Molecular Graphics and Modeling 19(2), (2001).
256. 
     Alexander P. Lyubartsev Kari Laasonen and Aatto Laaksonen
     Hydration of Li+ ion. An ab initio molecular dynamics simulation
     Journal of Chemical Physics, 114(7), 3120-3126 (2001).
257. 109. J. Arvid Nilsson, Leif A. Eriksson, and Aatto Laaksonen.
     Molecular dynamics simulations of plastoquinone in solution.
     Molecular Physics, 99, 247-253 (2001).
258. 2000
     Yaoquan Tu and Aatto Laaksonen
     Combined Hartree-Fock quantum mechanical and molecular mechanical molecular dynamics simulations of water at ambient and supercritical conditions.
     Journal of Chemical Physics, 113(24), 11264-11269 (2000).
259. 107. Peter G. Kusalik, Dan L. Bergman and Aatto Laaksonen
     The local structure in liquid methylamine and methylamine-water mixtures.
     Journal of Chemical Physics, 113(18), 8036-8046 (2000).
260. Yaoquan Tu and Aatto Laaksonen
     The electronic properties of water molecules in water clusters and liquid water.
     Chemical Physics Letters, 329(3,4), 283-288 (2000).
261. 105. Peter G. Kusalik, Alexander P. Lyubartsev, Dan L. Bergman and Aatto Laaksonen
     Computer Simulation Study of tert-Butyl Alcohol. 2. Structure in Aqueous Solution.
     Journal of Physical Chemistry B 104(40), 9533-9539 (2000).
262. Peter G. Kusalik Alexander P. Lyubartsev, Dan L. Bergman and Aatto Laaksonen
     Computer Simulation Study of tert-Butyl Alcohol. 1. Structure in the Pure Liquid.

Journal of Physical Chemistry B, 104(40), 9526-9532 (2000)

103. 103. Alexander P. Lyubartsev and Aatto Laaksonen
     Determination of effective pair potentials from ab initio simulations: application to liquid water.
     Chemical Physics Letters, 325(1,2,3), 15-21 (2000).
104. Alexander P. Lyubartsev and Aatto Laaksonen
     M.DynaMix - a scalable portable parallel MD simulation package for arbitrary molecular mixtures.
     Computer Physics Communications, 128(3), 565-589 (2000).
105. Fredrik Hedman and Aatto Laaksonen
     Parallel aspects of quantum molecular dynamics simulations of liquids.
     Computer Physics Communications, 128(1-2), 284-294. (2000).
     (Invited paper in special issue: “Parallel Computing in Chemical Physics”)
106. K. Kulinska, T. Kulinski, A. Lyubartsev, A. Laaksonen and R.W. Adamiak
     Spatial distribution functions as a tool in the analysis of ribonucleic acids hydration – molecular dynamics studies.
     Computers and Chemistry (Oxford), 24(3,4), 451-457 (2000).
107. Jozef Ulicny and Aatto Laaksonen
     Hypericin, an intriguing internally heterogenous molecule, forms a covalent intramolecular hydrogen bond.
     Chemical Physics Letters 319(3,4), 396-402 (2000).
108. Aleksey Vishnyakov, Göran Widmalm and Aatto Laaksonen
     Carbohydrates exhibit a distinct preferential solvation pattern in binary aqueous solvent mixtures.
     Angewandte Chemie, International Edition 39(1), 140-142 (2000).
109. 1999
     Peter G. Kusalik, Aatto Laaksonen and Igor M. Svishchev Spatial structure in molecular liquids. In Molecular Dynamics: from classical to quantum methods. (Eds. P.B. Balbuena & J.M. Seminario) Theoretical Chemistry Series, Elsevier Science BV, 1999.
110. Michael Odelius and Aatto Laaksonen.
     Combined MD simulation -NMR relaxation studies of molecular motion and intermolecular interactions. In Molecular Dynamics: from classical to quantum methods.
     (Eds. P.B.Balbuena & J.M.Seminario)Theoretical Chemistry Series, Elsevier Science BV,1999.
111. Fredrik Hedman and Aatto Laaksonen.
     Large scale parallel molecular dynamics simulations.
     In Molecular Dynamics: from classical to quantum methods.
     (Eds. P.B. Balbuena & J.M. Seminario) Theoretical Chemistry Series, El­sevier Science BV,1999.
112. Aatto Laaksonen and Yaoquan Tu.
     Methods of incorporating quantum mechanical calculations into molecular dynamics simulations.
     In Molecular Dynamics: from classical to quantum methods.
     (Eds. P.B. Balbuena & J.M. Seminario) Theoretical Chemistry Series, El­sevier Science BV,
113. 
     93. Alexander P. Lyubartsev and Aatto Laaksonen
     Effective potentials for ion-DNA interactions.
     Journal of Chemical Physics 111(24), 11207-11215(1999).
114. 92. Myrlene Gee, Roderick E. Wasylishen and Aatto Laaksonen
     A More Reliable Absolute Shielding Scale for Chlorine: Combined Experimental and Theoretical Approach.
     Journal of Physical Chemistry A, 103(50), 10805-10812(1999).
115. 91. Alexander P. Lyubartsev and Aatto Laaksonen
     Reconstruction of pair interaction potentials from radial distribution functions.
     Computer Physics Communications 121-122 57-59 (1999).
116. 90. Dan L. Bergman, Alexander Lyubartsev and Aatto Laakso­nen
     Topological and spatial aspects of the hydration of solutes of extreme solvation entropy.
     Physical Review E:,60, 4482-4495(1999).
117. Yaoquan Tu and Aatto Laaksonen
     On the effect of Lennard-Jones parameters on thequantum mechanical and molecular mechanical coupling in a hybrid molecular dynamics simulation of liquid water.
     Journal of Chemical Physics, 111(16), 7519-7525 (1999).
118. Stacey D. Wetmore, Russell J. Boyd, Leif A. Eriksson and Aatto Laaksonen
     A combined quantum mechanics and molecular dynamics study of small Jahn-Teller distorted hydrocarbons: Another difficult test for density-functional theory.
     Journal of Chemical Physics, 110(24), 12059-12069(1999).
119. Aleksey Vishnyakov, Göran Widmalm, Jozef Kowalewski and Aatto Laaksonen
     Molecular Dynamics Simulation of the a-D-Manp-(1.3)-ß-D-Glcp-OMe Disaccharide in Water and Water/DMSO Solution.
     Journal of American Chemical Society, 121(23), 5403-5412(1999).
120. Fredrik Hedman and Aatto Laaksonen.
     Quantum Mechanical Molecular Dynamics of Liquids.
     In: Grand Challenges in Computer Simulations (Ed. A. Tentner) pp. 31-36,
     Society of Computer Simulations (1999).
121. Kai-Mikael Jää-Aro, Johan Ihren, Fredrik Zetterling and Aatto Laaksonen.
     Visual Interactive Molecular Simulation.
     In: Grand Challenges in Computer Simulations (Ed. A. Tentner) pp. 43-46,
     Society of Computer Simulations (1999).
122. 1998
     Johan Ihren, Kai-Mikael Jää-Aro and Aatto Laaksonen.
     A generic file format for molecular dynamics simulations
     Published as a reviewed conference paper (The third International
     Conference on Technical Informatics-CONTI’98, Timisoara, Romania, 1998)
123. Leif A. Eriksson and Aatto Laaksonen.
     Hybrid density functional theory -molecular dynamics simulations of energetic and magnetic properties of radicals and radical matrix interactions.
     Recent Research Developments in Physical Chemistry, volume 2, pp: 369-405.
     Transworld Research Network, 1998.
124. Fredrik Hedman and Aatto Laaksonen.
     An embarrassingly parallel ab initio md method for liquids.
     In: Applied Parallel Computing (Eds. B.Kågström,J.Dongarra,E. Elmroth,and J. Wasniewski).
     Lecture Notes in Computational Science, 1541, 224-229 (1998)
125. Alexander Lyubartsev and Aatto Laaksonen.
     Parallel molecular dynamics simulations of biomolecular systems.
     In: Applied Parallel Computing (Eds. B.Kågström,J.Dongarra,E. Elmroth,and J. Wasniewski).
     Lecture Notes in Computational Science, 1541, 296-303 (1998)
126. Dan Bergman and Aatto Laaksonen.
     Topological and spatial structure in the liquid-water-acetonitrile mixture.
     Physical Review E, 58, 4706-4715 (1998)
127. Elena Brodskaya Viktor Zakharov and Aatto Laaksonen.
     Surface properties of methanol clusters. A molecular dynamics study.
     Journal of Chemical Physics, 109, 9487-9493 (1998).
128. 78. Alexander Lyubartsev and Aatto Laaksonen.
     Molecular Dynamics Simulations of DNA in Solution with different counter-ions.
     Journal of Biomolecular Structure and Dynamics, 16(3),579-592 (1998).
129. Lorens van Dam, Alexander Lyubartsev, Aatto Laaksonen and Lars Nordenskiöld.
     An NMR and molecular dynamics study of Cs, Na, Li and H2O in oriented DNA.
     Journal of Physical Chemistry, 102A: 10636-10642, (1998).
130. 76. Elena Brodskaya, Viktor Zakharov and Aatto Laaksonen.
     Surface properties of water clusters. A molecular dynamics study.
     Molecular Physics - A. Barker Memorial Edition, 95, 203-209 (1998).
131. 75. Katarzyna Kulinska, Tadeusz Kulinski, Jacek Stawinski, and Aatto Laaksonen.
     A molecular dynamics computer simulation study of nucleotide analogues.Comparison of the hydrationpattern of dithymidinephosphate with those of the dithymidine methylphosphonate diastereomers.
     Journal of Biomolecular Structure and Dynamics, 15, 987-997, (1998).
132. 74. Dan Bergman, Leif Laaksonen, and Aatto Laaksonen.
     On the visualization of solvation structures.
     Journal of Molecular Graphics and modelling, 15, 301-306, (1998).

73.J. Arvid Nilsson, Leif A. Eriksson, and Aatto Laaksonen.
Solvation and conformational dynamics of dicarboxylic suberic acid.
Journal of Chemical Physics, 109, 2403-2412 (1998).

72. 72. Dan Bergman and Aatto Laaksonen.
    Angularly resolved density distributions –A starting point for analysis of liquid structure.
    Molecular Simulation, 20, 245-264, (1998).
73. Aatto Laaksonen, Peter Stilbs, and Roderick E.Wasylishen.
    Molecular motion and solvation of benzene in water, carbon tetrachloride, carbon disulfide and benzene: A combined MD simulation and NMR study.
    Journal of Chemical Physics, 108 455-468, (1998).
74. Alexander P. Lyubartsev, Ole K. Førrisdahl, and Aatto Laaksonen.
    Solvation free energies of methane and alkali halide salts: An expanded ensemble MD study.
    Journal of Chemical Physics, 108, 227-233, (1998).
75. Fredrik Hedman and Aatto Laaksonen.
    A parallel quantum mechanical MD method.
    Molecular Simulation, 20, 265-284, (1998).
76. 1997
    68. Aatto Laaksonen, Peter G. Kusalik, and Igor M. Svishchev.
    Three-dimensional structure in water-methanol mixtures. A computer simulation study.
    Journal of Physical Chemistry, 101, 5910-5918, (1997).
77. Alexander P. Lyubartsev and Aatto Laaksonen.
    Osmotic and activity coefficients from effective potentials for hydrated ions.
    Physical Review E, 55 5689-5696, (1997).
78. Viktor V. Zakharov, Elena N. Brodskaya, and Aatto Laaksonen.
    Surface tension of water droplets: A molecular dynamics study of model and size dependencies.
    Journal of Chemical Physics, 107, 10675-10683, (1997).
79. Michael Odelius, Manfred Holz, and Aatto Laaksonen.
    Quadrupolar relaxation of some noble gas atoms in acetonitrile. A molecular dynamics study.
    Journal of Physical Chemistry, 101, 9537-9544, (1997).
80. Katarzyna Kulinska, Tadeusz Kulinski, Jacek Stawinski, and Aatto Laaksonen.
    MD computer simulations and FT-IR spectroscopic studies on the hydration of natural dithymine nucleotide and its methylphosphonate analogues in aqueous solution.
    ECSBM’97: Spectroscopy of Biological Molecules: Modern Trends, 1997.
81. 1996
    63. Alexander P. Lyubartsev, Ole Førrisdal, and Aatto Laaksonen.
    Calculations of free energies by expanded ensemble method.
    In: 2nd Int. Conf. Natural Gas Hydrates, page 317, 1996.
    (reviewed conference paper)
82. Leif A. Eriksson and Aatto Laaksonen.
    Hybrid DFT-MD simulations of geometry and hyper.ne structure of the CCH radical
    in argon matrices at low temperature.
    Journal of Chemical Physics, 105 8195, (1996).
83. 61. Alexander P. Lyubartsev and Aatto Laaksonen.
    Concentration effects in aqueous NaCl solutions. A molecular dynamics simulation.
    Journal of Physical Chemistry, 100, 16410, (1996).
84. 60. Alexander P. Lyubartsev, Aatto Laaksonen, and Pavel N. Vorontsov-Velyaminov.
    Determination of free energy from chemical potentials. Application of the expanded ensemble method.
    Molecular Simulation, 18, 43, (1996).
85. 59. Jian Wang, Russell J. Boyd, and Aatto Laaksonen.
    A hybrid quantum mechanical force field molecular dynamics simulation of liquid methanol:
    Vibrational frequency shifts as a probe of the quantum mechanical molecular mechanical coupling.
    Journal of Chemical Physics, 104, 7261, (1996).
86. Elena N. Brodskaya, Jan-Christer Eriksson, Aatto Laaksonen, and Anatoly I. Rusanov.
    Local structure and work of formation of water clusters studied by molecular dynamics simulations.
    Journal of Colloid and Interface Science, 180, 86, (1996).
87. 1995
    Jian Wang, Aatto Laaksonen, Leif A. Eriksson, and Russell J. Boyd.
    Internal motion and tunneling rates of CH4+ and CD4+
    Journal of Chemical Physics, 103, 8166-8173, (1995).
88. Alexander P. Lyubartsev and Aatto Laaksonen.
    Calculation of effective interaction potentials from radial distribution functions:
    An inverse Monte Carlo approach.
    Physical Review E, 52, 3730-3737, (1995).
89. Aatto Laaksonen, Jian Wang, and Russell J. Boyd.
    Trans-stilbene in methanol solution: On the effect of flexible atomic charges in computer simulations.
    Molecular Physics, 86, 327-346, (1995).
90. Aatto Laaksonen, Jian Wang, and Russell J. Boyd.
    Internal motion and flexibility of benzene. A molecular dynamics study.
    Chemical Physics Letters, 24, 380-386, (1995).
91. 53. Aatto Laaksonen and Roderick E. Wasylishen.
    Calculations of 14N and 2H nuclear quadrupolar coupling constants for liquid ammonia.
    Zeitschrift für Naturforschung, 50a, 137-144, (1995).
92. Aatto Laaksonen and Roderick E. Wasylishen.
    An absolute chemical shielding scale for tin from NMR relaxation studies
    and molecular dynamics simulations.
    Journal of American Chemical Society, 117, 392-400, (1995).
93. Michael Odelius, Aatto Laaksonen, and Göran Widmalm.
    A model glygosidic linkage: An a binitio geometry optimization study
    of 2-cyclohexoxytetrahydropyran.
    Journal of Physical Chemistry, 99,12686-12692, (1995).
94. Fredrik Hedman and Aatto Laaksonen.
    Data-parallel molecular dynamics method for liquids with Coulombic interactions.
    Molecular Simulation, 14, 235-244, (1995).
95. 1994
    49. Jian Wang, Aatto Laaksonen, Russell J. Boyd, R. Li, and P.S. Farmer.
    Ab Initio and molecular dynamics study of dibenzotricyclic calcium antagonists:
    A rigid model approach.
    International Journal of Quantum Chemistry, 21, 17, (1994).
96. 48. Alexander P. Lyubartsev, Aatto Laaksonen, and Pavel N. Vorontsov-Velyaminov.
    Free energy calculations of Lennard-Jones systems and water using the expanded ensemble method: A Monte Carlo and molecular dynamics study.
    Molecular Physics, 82, 455, (1994).
97. 47. Katarzyna Kulinska and Aatto Laaksonen.
    Hydration of cytidine, 2’-deoxycytidine and their phosphate salts in water solution:
    A molecular dynamics study.
    Journal of Biomolecular Structure and Dynamics, 11, 1307, (1994).
98. 46. Andrei V.Komolkin, Aatto Laaksonen, and Arnold Maliniak.
    Molecular dynamics simulation of a nematic liquid crystal.
    Journal of Chemical Physics, 101, 4103-4116, (1994).
99. Stephen Bagley, Michael Odelius, Aatto Laaksonen, and Göran Widmalm.
    Molecular dynamics simulation of sucrose in aqueous and dimethyl sulfoxide solution.
    Acta Chemica Scandinavica, 48, 792-799, (1994).
100. 44. Katarzyna Kulinska and Aatto Laaksonen.
     Hydration andAssociationAbilities of Cytidine, 2’deoxy cytidine and their Phosphate Salts
     in Water Solution Studied by Molecular Dynamics Simulation and FTIR Spectroscopy,
     page 1. Nato ASI Series. Kluwer Academic Publishers, 1994.
101. Aatto Laaksonen and Helena Kovacs.
     Silver nitrate in aqueous solution and as molten salt: A molecular dynamics and NMR study.
     Canadian Journal of Chemistry, 72, 2278-2285, (1994).
102. 42. Michael Odelius and Aatto Laaksonen.
     Molecular dynamics simulations of quadrupolar relaxation of 131Xe in carbon tetrachloride, acetonitrile, and methanol.
     Molecular Physics, 82, 487-501, (1994).
103. 1993
     41. Elena N. Brodskaya, Jan-Christer Eriksson, Aatto Laaksonen, and Anatoly I. Rusanov.
     The pressure tensor and local density pro.les of computer simulated water clusters.
     Mendeleev Communications, 4, 136, (1993).
104. 40. Fredrik Hedman and Aatto Laaksonen.
     A data-parallel large-scale molecular dynamics simulations for liquids.
     International Journal of Quantum Chemistry, 46, 27, (1993).
105. Fredrik Hedman and Aatto Laaksonen.
     An approach to data-parallel molecular dynamics.
     International Journal of Modern Physics C: Physics and Computers, 4, 41 (1993).
106. Michael Odelius, Aatto Laaksonen, Malcolm H. Levitt, and Jozef Kowalewski.
     Intermolecular dipole-dipole relaxation. A molecular dynamics study.
     Journal of Magnetic Resonance, A 105, 289, (1993).
107. Michel Luhmer, Daniel van Belle, Jacques Reisse, Michel Odelius, Jozef Kowalewski,
     and Aatto Laaksonen.
     Magnetic relaxation of xenon-131 dissolved in benzene: A study of molecular dynamics
     and Monte Carlo simulations.
     Journal of Chemical Physics, 98, 1566, (1993).
108. 1992
     Fredrik Hedman and Aatto Laaksonen.
     An approach to Data Parallel Molecular Dynamics for Liquids.
     In: Science on the Connection Machine (Eds. Th. Lippert,K.Schilling, and P. Ueberholz),
     pp. 41-48, World Scientific (1992).
109. Aatto Laaksonen.
     Molecular dynamics simulation of fast conformational changes in double helix DNA in solution.
     Laser Spectroscopy of Biomolecules, SPIE, 1921:412-417, 1992.
110. Katarzyna Kulinska and Aatto Laaksonen.
     Molecular dynamiocs simulation of cytidine, 2’-deoxy cytidine and their phosphate
     salts in water solution.
     Laser Spectroscopy of Biomolecules, SPIE, 1921:402-406, 1992.
111. Mats A.L. Eriksson and Aatto Laaksonen.
     Molecular dynamics study of conformational changes and hydration of left-handed d(CGCGCGCGCGCG)2 in a non-salt solution.
     Biopolymers, 32,1035-1065, (1992).
112. 1991
     32. Jan-Erik Berg, Aatto Laaksonen, and Inger Wahlberg.
     Conformational analysis of a 7,8-epoxycembranoid.
     Tetrahedron, 47, 9915-9928, (1991).
113. 31. Aatto Laaksonen and Peter Stilbs.
     Molecular dynamics and NMR study of methane-water systems.
     Molecular Physics, 74,747-764, (1991).
114. Helena Kovacs and Aatto Laaksonen.
     Molecular dynamics simulation and NMR study of water-acetonitrile mixtures.
     Journal of American Chemical Society, 113, 5596-5605, (1991).
115. Jozef Kowalewski and Aatto Laaksonen.
     Theoretical Parameters of NMR Spectroscopy. In: Theoretical Models of Chemical Bonding – Part 3. Molecular Spectroscopy, Electronic Structure and Intramolecular Interactions.
     (Ed. Z.B. Maksic), Springer-Verlag, Berlin, 1991.
116. Aatto Laaksonen and Per-Olof Westlund.
     Molecular dynamics simulation of HCl. a study of the vibrational dephasing mechanism.
     Molecular Physics, 73, 663-683, (1991).
117. 1990
     Carl Ribbing, Michael Odelius, Aatto Laaksonen, Jozef Kowalewski, and Björn Roos.
     Simple non-empirical calculations of the zero-field splitting in transition metal systems:
     The Ni(II) water systems.
     International Journal of Quantum Chemistry, 24, 295-309, (1990).
118. 26. Helena Kovacs, Aatto Laaksonen, and Jozef Kowalewski.
     Molecular dynamics simulation of liquid mixtures of acetonitrile and chloroform.
     Journal of Physical Chemistry, 94, 7378-7385, (1990).
119. Arnold Maliniak, Aatto Laaksonen, and Jouko Korppi-Tommola.
     Molecular dynamics simulation study of associations in aqueous solution of quinuclidine.
     Journal of American Chemical Society, 112, 86-93, (1990).
120. 1989
     Aatto Laaksonen, Lars G.Nilsson, Bo Jönsson, and OlleTeleman.
     Molecular dynamics simulation of double helix Z-DNA in solution.
     Chemical Physics, 129, 175-183, (1989).
121. 1988
     23. Arnold Maliniak, Aatto Laaksonen, Jozef Kowalewski, and Peter Stilbs.
     Molecular dynamics simulation study of a weakly interacting system, quinuclidine-benzene.
     Journal of Chemical Physics, 89, 6434-6441, (1988).
122. 22. Jouko Korppi-Tommola, Anne Hakkarainen, Timo Hukka, Aatto Laaksonen, and Arnold Maliniak.
     A picosecond and molecular dynamics simulation study of association of quinuclidine in water.
     Finnish Chemical Letters, pages 60-62, (1988).
123. 1987
     Arnold Maliniak and Aatto Laaksonen.
     Molecular dynamics simulation study of the solvation of quinuclidine in benzene.
     Molecular Physics, 62, 489-496, (1987).
124. 1986
     20. Roland Sonnenschein, Aatto Laaksonen, and Enrico Clementi.
     The treatment of rotational motion in molecular dynamics.
     Journal of Computational Chemistry, 7, 645-647, (1986).
125. Aatto Laaksonen.
     Computer simulation package for liquids and solids with polar interactions I:
     McMoldyn/H2O: Aqueous systems.
     Computer Physics Communications, 42, 271-300, (1986).
126. P.K. Swaminathan, Aatto Laaksonen, Giorgina Corongiu, and Enrico Clementi.
     Accurate theoretical modeling of NaCl.
     Journal of Chemical Physics, 84, 867-871, (1986).
127. 1985
     Enrico Clementi, Giorgina Corongiu, John H. Detrich, Hassan Khanmohammadbaigi, Steve Chin, Lorenzo Domingo, Aatto Laaksonen, and H.L. Nguyen.
     Parallellism in Computational Chemistry.
     Physica, 131B, 74-102, (1985).
128. Aatto Laaksonen and Enrico Clementi.
     Theoretical study of some gas, liquid, and crystal properties of sodium chloride using ab initio potentials.
     Molecular Physics, 56, 495-524, (1985).
129. Enrico Clementi, Giorgina Corongiu, John H. Detrich, Hassan Khanmohammadbaigi, Steve. Chin, Lorenzo. Domingo, Aatto Laaksonen, and H.L. Nguyen.
     Parallellism in Computational Chemistry: Applications in Quantum and Statistical Mechanics,
     (Eds. E.Clementi,G.Corongiu,M.H.Sarma &R.H.Sarma) 49­85. Adenine Press, New York, 1985
130. Aatto Laaksonen.
     Theoretical Aspects in Spin-Spin Coupling,(ed. G.Webb), volume15
     of The Royal Society of Chemistry A Specialist Periodical Report,
     pages 81-93. Burlington House, London, 1985.
131. 1984
     Aatto Laaksonen.
     Theoretical Aspects in Spin-Spin Coupling,(ed. G.Webb), volume14
     of The Royal Society of Chemistry A Specialist Periodical Report, pages 62–80.
     Burlington House, London, 1984.
132. Aatto Laaksonen, Giorgina Corongiu, and Enrico Clementi.
     Theoretical modeling of sodium chloride and related systems. I. The interaction energies.
     International Journal of Quantum Chemistry, 18,131-140, (1984).
133. 1983
     Jozef Kowalewski, Aatto Laaksonen, Lars Nordenskiöld, and Victor R.Saunders.
     Deviation from the Point-Dipole Approximation in the Electron-Nuclear Dipole-Dipole Interaction: Nonempirical Calculations for Complexes of bis-Malonato-Nickel(II).
     Journal of Magnetic Resonance, 53, 346-349, (1983).
134. 10. Aatto Laaksonen.
     Theoretical Aspects in Spin-Spin Coupling,(ed. G.Webb), volume13
     of The Royal Society of Chemistry A Specialist Periodical Report, pages 64-80.
     Burlington House, London, 1983.
135. Aatto Laaksonen, Jozef Kowalewski, and Victor R.Saunders.
     Finite Perturbation MCSCF and CI Calculations of Nuclear Spin-spin Coupling Constants
     for Some Molecules with Multiple Bonds.
     Chemical Physics, 80, 221-227, (1983).
136. 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).
137. 1982
     7. 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).
138. 6. Lars Nordenskiöld, Aatto Laaksonen, and Jozef Kowalewski.
     Applicability of the Solomon-Bloembergen Equation to the Study of Paramagnetic
     Transition-Metal-Water Complexes: An ab Initio SCF­MO Study.
     Journal of American Chemical Society, 104, 379-382, (1982).

1981
Aatto Laaksonen.
Finite Perturbation-Configuration Interaction Calculations of Nuclear Magnetic Resonance Spin-spin Coupling Constants. PhD thesis, Stockholm University, 1981.

5. Aatto Laaksonen and Jozef Kowalewski.
   Finite Perturbation-Configuration Interaction Calculations of Nuclear Spin-spin Coupling Constants for Some Monosubstituded Methanes.
   Journal of American Chemical Society, 103, 5277-5283, (1981).
6. Jozef Kowalewski, Aatto Laaksonen, Lars Nordenskiöld, and Margareta Blomberg.
   A Nonempirical SCF-MO Study of the Validity of the Solomon-Bloembergen
   Equation for the Hexaaquo nickel(II) Ion.
   Journal of Chemical Physics, 74, 2927-2930, (1981).
7. 3. Jozef Kowalewski, AattoLaaksonen, and Victor R.Saunders.
   Coupled Hartree-Fock and Finite Perturbation Configuration Interaction Calculations
   of Nuclear Spin-spin Coupling Constants in the Second Row Hydrides.
   Journal of Chemical Physics, 74, 2412–2415, (1981).
8. 1980
   2. Aatto Laaksonen, Jozef Kowalewski, and Per Siegbahn.
   Finite Perturbation-Configuration Interaction Calculations of Nuclear Spin-spin Coupling Constant Vicinal Proton-proton Coupling in Ethane.
   Chemical Physics Letters, 69, 109-112, (1980).
9. 1979
   1. Jozef Kowalewski, Aatto Laaksonen, Björn Roos, and Per Siegbahn.
   Finite Perturbation-Configuration Interaction Calculations of Nuclear Spin-spin Coupling Constants. I. First Row Hydrides and the Hydro­gen Molecule.
   Journal of Chemical Physics, 71, 2896-2902, (1979).