Kari Laasonen

Peer-reviewed scientific articles

Journal article-refereed, Original research

Hydrogen adsorption on MoS₂-surfaces: a DFT study on preferential sites and the effect of sulfur and hydrogen coverage

Kronberg, Rasmus; Hakala, Mikko; Holmberg, Nico; Laasonen, Kari

2017 in PHYSICAL CHEMISTRY CHEMICAL PHYSICS (ROYAL SOC CHEMISTRY)

ISSN: 1463-9076

Catalytic Activity of AuCu Clusters on MgO(100) Effect of Alloy Composition for CO Oxidation

Ma, Li; Laasonen, Kari; Akola, Jaakko

2017 in Journal of Physical Chemistry C (AMER CHEMICAL SOC)

ISSN: 1932-7447

Functionalized Carbon Nanotubes with Ni(II) Bipyridine Complexes as Efficient Catalysts for the Alkaline Oxygen Evolution Reaction

Tavakkoli, Mohammad; Nosek, Magdalena; Sainio, Jani; Davodi, Fatemeh; Kallio, Tanja; Joensuu, Pekka; Laasonen, Kari

2017 in ACS CATALYSIS (American Chemical Society)

ISSN: 2155-5435

Electrochemical Activation of Single-Walled Carbon Nanotubes with Pseudo-Atomic-Scale Platinum for the Hydrogen Evolution Reaction

Tavakkoli, Mohammad; Holmberg, Nico; Kronberg, Rasmus; Jiang, Hua; Sainio, Jani; Kauppinen, Esko; Kallio, Tanja; Laasonen, Kari

2017 in ACS CATALYSIS (American Chemical Society)

ISSN: 2155-5435

Fe-Ni nanoparticles A multiscale first-principles study to predict geometry, structure, and catalytic activity

Teeriniemi, Juhani; Melander, Marko; Lipasti, Saana; Hatz, Richard; Laasonen, Kari

2017 in Journal of Physical Chemistry C (AMER CHEMICAL SOC)

ISSN: 1932-7447

Efficient Constrained Density Functional Theory Implementation for Simulation of Condensed Phase Electron Transfer Reactions

Holmberg, Nico; Laasonen, Kari

2016 in JOURNAL OF CHEMICAL THEORY AND COMPUTATION (AMER CHEMICAL SOC)

ISSN: 1549-9618

Charge distribution and Fermi level in bimetallic nanoparticles

Holmberg, Nico; Laasonen, Kari; Peljo, Pekka

2016 in PHYSICAL CHEMISTRY CHEMICAL PHYSICS (ROYAL SOC CHEMISTRY)

ISSN: 1463-9076

Isomerism of Trimeric Aluminum Complexes in Aqueous Environments Exploration via DFT-Based Metadynamics Simulation

Lanzani, Giorgio; Seitsonen, Ari P.; Iannuzzi, Marcella; Laasonen, Kari; Pehkonen, Simo O.

2016 in Journal of Physical Chemistry B (AMER CHEMICAL SOC)

ISSN: 1520-6106

DFT simulations and microkinetic modelling of 1-pentyne hydrogenation on Cu₂₀ model catalysts

Ma, Li; Melander, Marko; Weckman, Timo; Lipasti, Saana; Laasonen, Kari; Akola, Jaakko

2016 in JOURNAL OF MOLECULAR GRAPHICS AND MODELLING (Elsevier Inc.)

ISSN: 1093-3263

CO Oxidation on the Au15Cu15 Cluster and the Role of Vacancies in the MgO(100) Support

Ma, Li; Melander, Marko; Weckman, Timo; Laasonen, Kari; Akola, Jaakko

2016 in Journal of Physical Chemistry C (AMER CHEMICAL SOC)

ISSN: 1932-7447

Dissociative adsorption of O₂ on negatively charged nitrogen-doped single-walled carbon nanotubes First-principles calculations

Srivastava, Divya; Laasonen, Kari

2016 in RSC ADVANCES (ROYAL SOC CHEMISTRY)

ISSN: 2046-2069

Maghemite nanoparticles decorated on carbon nanotubes as efficient electrocatalysts for the oxygen evolution reaction

Tavakkoli, Mohammad; Kallio, Tanja; Reynaud, Olivier; Nasibulin, Albert G.; Sainio, Jani; Jiang, Hua; Kauppinen, Esko I.; Laasonen, Kari

2016 in JOURNAL OF MATERIALS CHEMISTRY. A (ROYAL SOC CHEMISTRY)

ISSN: 2050-7488

Modeling of complex ternary structures Cu-Ni-Pd alloys via first-principles

Teeriniemi, J.; Taskinen, P.; Laasonen, K.

2016 in COMPUTATIONAL MATERIALS SCIENCE (Elsevier)

ISSN: 0927-0256

Atomic Layer Deposition of Zinc Oxide: Diethyl Zinc Reactions and Surface Saturation from First Principles

Weckman, Timo; Laasonen, Kari

2016 in Journal of Physical Chemistry C (AMER CHEMICAL SOC)

ISSN: 1932-7447

Theoretical Insight into the Hydrogen Evolution Activity of Open-Ended Carbon Nanotubes

Holmberg, Nico; Laasonen, Kari

2015 in JOURNAL OF PHYSICAL CHEMISTRY LETTERS (AMER CHEMICAL SOC)

Ab Initio Electrochemistry: Exploring the Hydrogen Evolution Reaction on Carbon Nanotubes

Holmberg, Nico; Laasonen, Kari

2015 in Journal of Physical Chemistry C (AMER CHEMICAL SOC)

ISSN: 1932-7447

CO oxidation catalyzed by neutral and anionic Cu20 clusters: relationship between charge and activity

Ma, Li; Melander, Marko; Laasonen, Kari; Akola, Jaakko

2015 in PHYSICAL CHEMISTRY CHEMICAL PHYSICS (ROYAL SOC CHEMISTRY)

ISSN: 1463-9076

Removing external degrees of freedom from transition state search methods using quaternions

Melander, M.; Laasonen, K.; Jonsson, Hannes

2015 in JOURNAL OF CHEMICAL THEORY AND COMPUTATION (AMER CHEMICAL SOC)

ISSN: 1549-9618

Identifying the active sites for CO dissociation on Fe-BCC nanoclusters

Melander, Marko; Laasonen, Kari

2015 in JOURNAL OF MOLECULAR CATALYSIS A: CHEMICAL (Elsevier)

ISSN: 1381-1169

Charge Transfer at the Hybrid Interfaces in the Presence of Water: A Theoretical Study

Syzgantseva, Olga A.; Puska, Martti; Laasonen, Kari

2015 in Journal of Physical Chemistry C (AMER CHEMICAL SOC)

ISSN: 1932-7447

Impact of Ga-V Codoping on Interfacial Electron Transfer in Dye-Sensitized TiO2

Syzgantseva, Olga A.; Puska, Martti; Laasonen, Kari

2015 in JOURNAL OF PHYSICAL CHEMISTRY LETTERS (AMER CHEMICAL SOC)

Single-Shell Carbon-Encapsulated Iron Nanoparticles: Synthesis and High Electrocatalytic Activity for Hydrogen Evolution Reaction

Tavakkoli, Mohammad; Kallio, Tanja; Reynaud, Olivier; Nasibulin, Albert G.; Johans, Christoffer; Sainio, Jani; Jiang, Hua; Kauppinen, Esko I.; Laasonen, Kari

2015 in ANGEWANDTE CHEMIE (Wiley-VCH Verlag GmbH & Co. KGaA)

ISSN: 1433-7851

First-principles investigation of the Cu-Ni, Cu-Pd, and Ni-Pd binary alloy systems

Teeriniemi, Juhani; Taskinen, Pekka; Laasonen, Kari

2015 in INTERMETALLICS (Elsevier Limited)

ISSN: 0966-9795

First-principles-CALPHAD investigation of the Cu-Ni-Pd binary alloy systems

Teeriniemi, Juhani; Taskinen, Pekka; Laasonen, Kari

2015 in INTERMETALLICS (Elsevier Limited)

ISSN: 0966-9795

First-principles modelling of solid NiRh (nickelrhodium) alloys

Teeriniemi, Juhani; Huisman, J.; Taskinen, Pekka; Laasonen, Kari

2015 in JOURNAL OF ALLOYS AND COMPOUNDS (Elsevier Science)

ISSN: 0925-8388

First principles study of the atomic layer deposition of alumina by TMA/H2O-process

Weckman, TImo; Laasonen, Kari

2015 in PHYSICAL CHEMISTRY CHEMICAL PHYSICS (ROYAL SOC CHEMISTRY)

ISSN: 1463-9076

Ab initio Kinetic Monte Carlo simulations of dissolution at the NaCl-water interface

Chen, Jian-Cheng; Reischl, Bernhard; Spijker, Peter; Holmberg, Nico; Laasonen, Kari; Foster, Adam S.

2014 in PHYSICAL CHEMISTRY CHEMICAL PHYSICS (ROYAL SOC CHEMISTRY)

ISSN: 1463-9076

Bismuth and CO coadsorption on platinum nanoparticles

Costa Figueiredo, Marta; Melander, Marko; Solla-Gullón, José; Kallio, Tanja; Laasonen, Kari

2014 in Journal of Physical Chemistry C (AMER CHEMICAL SOC)

ISSN: 1932-7447

Bi and CO coadsorption on Pt nanoparticles

Figueiredo, Marta C.; Melander, Marko; Solla-Gullón, José; Kallio, Tanja; Laasonen, Kari

2014 in Journal of Physical Chemistry C (AMER CHEMICAL SOC)

ISSN: 1932-7447

Ion transport through water - organic solvent liquid-liquid interface: a simulation study

Holmberg, Nico; Sammalkorpi, Maria; Laasonen, Kari

2014 in Journal of Physical Chemistry B (AMER CHEMICAL SOC)

ISSN: 1520-6106

Dissolution of NaCl nanocrystals: an ab initio molecular dynamics study

Holmberg, Nico; Chen, Jian-Cheng; Foster, Adam S.; Laasonen, Kari

2014 in PHYSICAL CHEMISTRY CHEMICAL PHYSICS (ROYAL SOC CHEMISTRY)

ISSN: 1463-9076

Quasi-quantitative determination of elemental relationships and surface properties in aqueous aluminium-silicon systems

Leiviskä, Tiina; Rämö, Jaakko; Lanzani, Giorgio; Huhtakangas, Satu; Laasonen, Kari; Pehkonen, Simo O.

2014 in JOURNAL OF WATER PROCESS ENGINEERING (Elsevier Limited)

ISSN: 2214-7144

Free energy barriers for CO2 and N2 in zeolite NaKA: an ab initio molecular dynamics approach

Mace, Amber; Laasonen, Kari; Laaksonen, Aatto

2014 in PHYSICAL CHEMISTRY CHEMICAL PHYSICS (ROYAL SOC CHEMISTRY)

ISSN: 1463-9076

Effect of Magnetic States on the Reactivity of FCC(111) Iron Surface

Melander, Marko; Laasonen, Kari; Jonsson, Hannes

2014 in Journal of Physical Chemistry C (AMER CHEMICAL SOC)

ISSN: 1932-7447

Dissociation of oxygen on pristine and nitrogen doped carbon nanotubes: a spin-polarized density functional study

Srivastava, Divya; Susi, Toma; Borghei, Maryam; Laasonen, Kari

2014 in RSC ADVANCES (ROYAL SOC CHEMISTRY)

Physical Factors Affecting Charge Transfer at the Pe-COOH?TiO2 Anatase Interface

Syzgantseva, O.A.; Puska, M.; Laasonen, K.

2014 in Journal of Physical Chemistry C (AMER CHEMICAL SOC)

ISSN: 1932-7447

Molecular and magnetic structure of carbon-enclosed and partially covered Fe55 particles

Taubert, Stefan; Laasonen, Kari

2014 in PHYSICAL CHEMISTRY CHEMICAL PHYSICS (ROYAL SOC CHEMISTRY)

ISSN: 1463-9076

A DFT study of Adsorption of Perylene on Clean and Altered Anatase (101) TiO2

Ikäläinen, Suvi; Laasonen, Kari

2013 in PHYSICAL CHEMISTRY CHEMICAL PHYSICS (ROYAL SOC CHEMISTRY)

ISSN: 1463-9076

Competition between icosahedral motifs in AgCu, AgNi and AgCo nanoalloys: a combined atomistic-DFT study

Laasonen, Kari; Panizon, Emanuele; Bochicchio, Davide; Ferrando, Riccardo

2013 in Journal of Physical Chemistry C (AMER CHEMICAL SOC)

ISSN: 1932-7447

CO dissociation on iron nanoparticles Size and geometry effects

Melander, Marko; Latsa, Ville; Laasonen, Kari

2013 in JOURNAL OF CHEMICAL PHYSICS (AMER INST PHYSICS)

ISSN: 0021-9606

Size- and Geometry-Dependent Reactivity of Iron Nanoparticles for CO Dissociation

Melander, Marko; Latsa, Ville; Laasonen, Kari

2013 in JOURNAL OF CHEMICAL PHYSICS (AMER INST PHYSICS)

ISSN: 0021-9606

Molecular Dynamics Simulation of the Solid-State Topochemical Polymerization of S2N2

Takaluoma, Teemu T.; Laasonen, Kari; Laitinen, Risto S.

2013 in INORGANIC CHEMISTRY (American Chemical Society ACS)

ISSN: 0020-1669

Anomalous dependence of particle size on super-saturation in the preparation of iron nanoparticles from iron pentacarbonyl

Huuppola, Maija; Zhu, Zhen; Johansson, Leena-Sisko; Kontturi, Kyösti; Laasonen, Kari; Christoffer, Johans

2012 in JOURNAL OF COLLOID AND INTERFACE SCIENCE (ACADEMIC PRESS INC ELSEVIER SCIENCE)

ISSN: 0021-9797

Anomalous dependence of particle size on supersaturation in the preparation of iron nanoparticles from iron pentacarbonyl

Huuppola, Maija; Zhu, Zhen; Johansson, Leena Sisko; Kontturi, Kyösti; Laasonen, Kari; Johans, Christoffer

2012 in JOURNAL OF COLLOID AND INTERFACE SCIENCE (ACADEMIC PRESS INC ELSEVIER SCIENCE)

ISSN: 0021-9797

Formation of a missing row reconstruction on a Cu(100) surface: an atom scale density functional theory based study

Kangas, Teija; Laasonen, Kari

2012 in Surface Science (Elsevier)

ISSN: 0039-6028

Study of the stability of Aluminium trimeric clusters in aqueous solutions

Lanzani, G.; Sarpola, A.; Saukkoriipi, J.; Laasonen, K.; Morrison, C.A.; Slater, B.; Rämö, J.; Pehkonen, S.O.

2012 in MOLECULAR SIMULATION (Taylor and Francis Ltd.)

ISSN: 0892-7022

Biomimetic oxygen reduction by cofacial porphyrins at a liquid-liquid interface

Peljo, Pekka; Murtomäki, Lasse; Kallio, Tanja; Xu, H.J.; Meyer, M.; Gros, C.; Barbe, J.M.; Girault, H.; Laasonen, Kari; Kontturi, Kyösti

2012 in Journal of the American Chemical Society (American Chemical Society ACS)

ISSN: 0002-7863

Initial Stages of Growth of Nitrogen-Doped Single-Walled Carbon Nanotubes

Taubert, Stefan; Laasonen, Kari

2012 in Journal of Physical Chemistry C (AMER CHEMICAL SOC)

ISSN: 1932-7447

Solvation Structure and Dynamics of Ni(2+)(aq) from First Principles

Mares, Jiri; Liimatainen, Helmi; Laasonen, Kari; Vaara, Juha

2011 in JOURNAL OF CHEMICAL THEORY AND COMPUTATION (AMER CHEMICAL SOC)

ISSN: 1549-9618

Nitrogen-Doped Single-Walled Carbon Nanotube Thin Films Exhibiting Anomalous Sheet Resistances

Susi, Toma; Kaskela, Antti; Zhu, Zhen; Ayala, Paola; Arenal, Raul; Tian, Ying; Laiho, Patrik; Mali, Juha; Nasibulin, Albert G.; Jiang, Hua; Lanzani, Giorgio; Stephan, Odile; Laasonen, Kari; Pichler, Thomas; Loiseau, Annick; Kauppinen, Esko I.

2011 in CHEMISTRY OF MATERIALS (American Chemical Society ACS)

ISSN: 0897-4756

Mechanism of the initial stages of nitrogen-doped single-walled carbon nanotube growth

Susi, Toma; Lanzani, Giorgio; Nasibulin, Albert G.; Ayala, Paola; Jiang, Tao; Bligaard, Thomas; Laasonen, Kari; Kauppinen, Esko I.

2011 in PHYSICAL CHEMISTRY CHEMICAL PHYSICS (ROYAL SOC CHEMISTRY)

ISSN: 1463-9076

NH3 adsorption and dissociation on a nanosized iron cluster

Lanzani, Giorgio; Laasonen, Kari

2010 in INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (PERGAMON-ELSEVIER SCIENCE LTD)

ISSN: 0360-3199

Mechanism study of floating catalyst CVD synthesis of SWCNTs

Lanzani, Giorgio; Susi, Toma; Ayala, Paola; Jiang, Tao; Nasibulin, Albert G.; Bligaard, Thomas; Laasonen, Kari; Kauppinen, Esko I.

2010 in PHYSICA STATUS SOLIDI B: BASIC SOLID STATE PHYSICS (Akademie Verlag GMBH)

ISSN: 0370-1972

Synthesis, structure, and complexation properties of hydroxybenzyl analogs of diethylenetriaminepentaacetic acid

Pesonen, Henna; Wuorimaa, Anna; Jokela, Reija; Aksela, Reijo; Laasonen, Kari

2010 in JOURNAL OF COORDINATION CHEMISTRY (Taylor and Francis Ltd.)

ISSN: 0095-8972

Density Functional Complexation Study of Metal Ions with Cysteine

Pesonen, Henna; Aksela, Reijo; Laasonen, Kari

2010 in JOURNAL OF PHYSICAL CHEMISTRY A (AMER CHEMICAL SOC)

ISSN: 1089-5639

Theoretical study of the hydrolysis of pentameric aluminum complexes

Saukkoriipi, Jaakko; Laasonen, Kari

2010 in JOURNAL OF CHEMICAL THEORY AND COMPUTATION (AMER CHEMICAL SOC)

ISSN: 1549-9618

CO disproportionation on a nanosized iron cluster.

Lanzani, G.; Nasibulin, Albert; Laasonen, K.; Kauppinen, E.I.

2009 in Journal of Physical Chemistry C (AMER CHEMICAL SOC)

ISSN: 1932-7447

CO dissociation and CO+O reactions on a nanosized iron cluster

Lanzani, G.; Nasibulin, Albert; Laasonen, K.; Kauppinen, E.I.

2009 in Nano Research (Press of Tsinghua University)

Copper passivation by metal doping

Lanzani, G.; Kangas, T.; Laasonen, K.

2009 in JOURNAL OF ALLOYS AND COMPOUNDS (Elsevier Science)

ISSN: 0925-8388

Algorithms for unimodal segmentation with applications to unimodality detection

Haiminen, Niina; Gionis, Aristides; Laasonen, Kari

2008 in KNOWLEDGE AND INFORMATION SYSTEMS (Springer London)

ISSN: 0219-1377

DFT study of reconstructed Cu(1 0 0) surface with high oxygen coverages

Kangas, Teija; Laasonen, Kari

2008 in Surface Science (Elsevier)

ISSN: 0039-6028

SO₂ and its fragments on a Cu(1 1 0) surface

Lanzani, G.; Laasonen, K.

2008 in Surface Science (Elsevier)

ISSN: 0039-6028

Density functional studies of the hydrolysis of aluminum (Chloro)hydroxide in water with CPMD and COSMO

Saukkoriipi, Jaakko J.; Laasonen, Kari

2008 in JOURNAL OF PHYSICAL CHEMISTRY A (AMER CHEMICAL SOC)

ISSN: 1089-5639

A computational study of the adsorption of small Ag and Au nanoclusters on graphite

Jalkanen, Jukka Pekka; Halonen, Marjo; Fernández-Torre, Delia; Laasonen, Kari; Halonen, Lauri

2007 in JOURNAL OF PHYSICAL CHEMISTRY A (AMER CHEMICAL SOC)

ISSN: 1089-5639

A density functional study on water-sulfuric acid-ammonia clusters and implications for atmospheric cluster formation

Kurtén, Theo; Torpo, Leena; Ding, Chang Geng; Vehkamäki, Hanna; Sundberg, Markku R.; Laasonen, Kari; Kulmala, Markku

2007 in JOURNAL OF GEOPHYSICAL RESEARCH (AMER GEOPHYSICAL UNION)

ISSN: 0148-0227

Density functional complexation study of metal ions with amino polycarboxylic acid ligands EDDHA and HBED in comparison to EDTA, EDDS, ODS, and ISA

Pesonen, Henna; Aksela, Reijo; Laasonen, Kari

2007 in JOURNAL OF MOLECULAR STRUCTURE: THEOCHEM (Elsevier Science B.V.)

ISSN: 0166-1280

Identification of hydrolysis products of AlCl₃·6H ₂O in the presence of sulfate by electrospray ionization time-of-flight mass spectrometry and computational methods

Sarpola, Arja T.; Saukkoriipi, Jaakko J.; Hietapelto, Vesa K.; Jalonen, Jorma E.; Jokela, Jukka T.; Joensuu, Päivi H.; Laasonen, Kari E.; Rämö, Jaakko H.

2007 in PHYSICAL CHEMISTRY CHEMICAL PHYSICS (ROYAL SOC CHEMISTRY)

ISSN: 1463-9076

Computational study of adsorption and the vibrational properties of water on the Cu(110) surface

Sälli, Elina; Jalkanen, Jukka Pekka; Laasonen, Kari; Halonen, Lauri

2007 in MOLECULAR PHYSICS (Taylor and Francis Ltd.)

ISSN: 0026-8976

Significance of ammonia in growth of atmospheric nanoclusters

Torpo, Leena; Kurtén, Theo; Vehkamäki, Hanna; Laasonen, Kari; Sundberg, Markku R.; Kulmala, Markku

2007 in JOURNAL OF PHYSICAL CHEMISTRY A (AMER CHEMICAL SOC)

ISSN: 1089-5639

Adsorption dynamics of O₂ on Cu(100)

Alatalo, M.; Puisto, A.; Pitkänen, H.; Foster, A. S.; Laasonen, K.

2006 in Surface Science (Elsevier)

ISSN: 0039-6028

Oxygen induced segregation of copper to Ag/Cu(1 0 0) surface

Kangas, T.; Nivalainen, N.; Pitkänen, H.; Puisto, A.; Alatalo, M.; Laasonen, K.

2006 in Surface Science (Elsevier)

ISSN: 0039-6028

Ab initio molecular dynamics study of a mixture of HF(aq) and HCl(aq)

Laasonen, Kari; Larrucea, Julen; Sillapää, Atte

2006 in Journal of Physical Chemistry B (AMER CHEMICAL SOC)

ISSN: 1520-6106

On-surface and sub-surface oxygen on ideal and reconstructed Cu(1 0 0)

Kangas, T.; Laasonen, K.; Puisto, A.; Pitkänen, H.; Alatalo, M.

2005 in Surface Science (Elsevier)

ISSN: 0039-6028

Coadsorption of CO and O2 on Pd(1 1 1)

Kuittinen, Riitta Liisa; Laasonen, Kari

2005 in CHEMICAL PHYSICS (Elsevier Science B.V.)

ISSN: 0301-0104

Computational study of the adsorption energetics and vibrational wavenumbers of NH₃ adsorbed on the Ni(111) surface

Kurten, Theo; Biczysko, Malłgorzata; Rajamäki, Timo; Laasonen, Kari; Halonen, Lauri

2005 in Journal of Physical Chemistry B (AMER CHEMICAL SOC)

ISSN: 1520-6106

Density functional complexation study of metal ions with poly(carboxylic acid) ligands. Part 1. Poly(acrylic acid) and poly(α-hydroxy acrylic acid)

Pesonen, Henna; Sillanpää, Atte; Aksela, Reijo; Laasonen, Kari

2005 in POLYMER (Elsevier BV)

ISSN: 0032-3861

Density functional complexation study of metal ions with poly(carboxylic acid) ligands. Part 2. Poly(acrylic acid-co-maleic acid), poly(methyl vinyl ether-co-maleic acid), and poly(epoxy succinic acid)

Pesonen, Henna; Sillanpää, Atte; Aksela, Reijo; Laasonen, Kari

2005 in POLYMER (Elsevier BV)

ISSN: 0032-3861

Adsorption of atomic and molecular oxygen on Cu(100)

Puisto, A.; Pitkänen, H.; Alatalo, M.; Jaatinen, S.; Salo, P.; Foster, A. S.; Kangas, T.; Laasonen, K.

2005 in CATALYSIS TODAY (Elsevier)

ISSN: 0920-5861

Computational studies of the cationic aluminium(chloro) hydroxides by quantum chemical ab initio methods

Saukkoriipi, Jaakko; Sillanpää, Atte; Laasonen, Kari

2005 in PHYSICAL CHEMISTRY CHEMICAL PHYSICS (ROYAL SOC CHEMISTRY)

ISSN: 1463-9076

Car-Parrinello molecular dynamics study of DCl hydrate crystals

Sillanpää, Atte; Laasonen, Kari

2005 in CHEMPHYSCHEM (WILEY-V C H VERLAG GMBH)

ISSN: 1439-4235

Oxygen adsorption on Cu(100): First-principles pseudopotential calculations

Alatalo, M.; Jaatinen, Sampsa; Salo, P.; Laasonen, K.

2004 in PHYSICAL REVIEW B (AMER PHYSICAL SOC)

ISSN: 1098-0121

Partially and fully deprotonated sulfuric acid in H2SO 4(H2O)n (n=6-9) clusters

Ding, Chang Geng; Laasonen, Kari

2004 in Chemical Physics Letters (Elsevier)

ISSN: 0009-2614

Molecular dynamic simulations of atom-cluster collision processes

Napari, Ismo; Vehkamäki, Hanna; Laasonen, Kari

2004 in JOURNAL OF CHEMICAL PHYSICS (AMER INST PHYSICS)

ISSN: 0021-9606

Nuclear magnetic shielding and quadrupole coupling tensors in liquid water A combined molecular dynamics simulation and quantum chemical study

Pennanen, Teemu S.; Vaara, Juha; Lantto, Perttu; Sillanpää, Atte J.; Laasonen, Kari; Jokisaari, Jukka

2004 in Journal of the American Chemical Society (American Chemical Society ACS)

ISSN: 0002-7863

Structure and dynamics of concentrated hydrochloric acid solutions. A first principles molecular dynamics study

Sillanpää, Atte J.; Laasonen, Kari

2004 in PHYSICAL CHEMISTRY CHEMICAL PHYSICS (ROYAL SOC CHEMISTRY)

ISSN: 1463-9076

Reliable potential for small sulfuric acid-water clusters

Ding, Chang Geng; Taskila, Tuulia; Laasonen, Kari; Laaksonen, Ari

2003 in CHEMICAL PHYSICS (Elsevier Science B.V.)

ISSN: 0301-0104

Two sulfuric acids in small water clusters

Ding, Chang Geng; Laasonen, Kari; Laaksonen, Ari

2003 in JOURNAL OF PHYSICAL CHEMISTRY A (AMER CHEMICAL SOC)

ISSN: 1089-5639

Molecularly chemisorbed intermediate state to oxygen adsorption on Pd{1 1 0}

Junell, P.; Honkala, K.; Hirsimäki, M.; Valden, M.; Laasonen, K.

2003 in Surface Science (Elsevier)

ISSN: 0039-6028

DFT-studies of cis- and trans-[Rh(CO)₂X₂]⁺ (X = PH₃, PF₃, PC1₃, PBr₃ PI₃ or P(CH₃)₃) and oxidative addition of CH₃I to them

Kinnunen, Tapani; Laasonen, Kari

2003 in JOURNAL OF ORGANOMETALLIC CHEMISTRY (Elsevier Science)

ISSN: 0022-328X

Density functional complexation study of metal ions with (amino) polycarboxylic acid ligands

Sillanpää, Atte J.; Aksela, Reijo; Laasonen, Kari

2003 in PHYSICAL CHEMISTRY CHEMICAL PHYSICS (ROYAL SOC CHEMISTRY)

ISSN: 1463-9076

Catalytic oxidation of CO on Pd(111)

Salo, Petri; Honkala, Karoliina; Alatalo, Matti; Laasonen, Kari

2002 in Surface Science (Elsevier)

Structural and spectral properties of aqueous hydrogen fluoride studied using ab initio molecular dynamics

Sillanpää, Atte J.; Simon, Christian; Klein, Michael L.; Laasonen, Kari

2002 in Journal of Physical Chemistry B (AMER CHEMICAL SOC)

ISSN: 1089-5647

CO and NO adsorption and co-adsorption on the Pd(111) surface

Honkala, Karoliina; Pirilä, Päivi; Laasonen, Kari

2001 in Surface Science (Elsevier)

ISSN: 0039-6028

Ab initio study of O2 precursor states on the Pd(111) surface

Honkala, K.; Laasonen, K.

2001 in JOURNAL OF CHEMICAL PHYSICS (AMER INST PHYSICS)

ISSN: 0021-9606

Coadsorption of CO and NO on the Pd(111) surface Combined ab initio and Monte Carlo study

Honkala, K.; Pirilä, P.; Laasonen, K.

2001 in PHYSICAL REVIEW LETTERS (AMERICAN PHYSICAL SOC)

ISSN: 0031-9007

The oxidative addition and migratory 1,1-insertion in the Monsanto and Cativa processes. A density functional study of the catalytic carbonylation of methanol

Kinnunen, T.; Laasonen, K.

2001 in JOURNAL OF MOLECULAR STRUCTURE: THEOCHEM (Elsevier Science B.V.)

ISSN: 0166-1280

Reaction mechanism of the reductive elimination in the catalytic carbonylation of methanol. A density functional study

Kinnunen, Tapani; Laasonen, Kari

2001 in JOURNAL OF ORGANOMETALLIC CHEMISTRY (Elsevier Science)

ISSN: 0022-328X

The active catalytic species and its isomerisation in the catalytic carbonylation of methanol - a density functional study

Kinnunen, T; Laasonen, K

2001 in JOURNAL OF MOLECULAR STRUCTURE: THEOCHEM (Elsevier Science B.V.)

ISSN: 0166-1280

Hydration of Li⁺ ion. An ab initio molecular dynamics simulation

Lyubartsev, A. P.; Laasonen, K.; Laaksonen, A.

2001 in JOURNAL OF CHEMICAL PHYSICS (AMER INST PHYSICS)

ISSN: 0021-9606

A computational study of aluminum hydroxide solvation

Sillanpää, Atte J.; Päivärinta, Juha T.; Hotokka, Matti J.; Rosenholm, Jarl B.; Laasonen, Kari E.

2001 in JOURNAL OF PHYSICAL CHEMISTRY A (AMER CHEMICAL SOC)

ISSN: 1089-5639

Density functional study of a d²-C₅H₅Nb(butadiene)R⁺ ethene polymerization catalyst

Sillanpää, Atte J.; Laasonen, Kari E.

2001 in ORGANOMETALLICS (AMER CHEMICAL SOC)

ISSN: 0276-7333

Oxygen Molecule Dissociation on the Al(111) Surface

Honkala, Karoliina; Laasonen, Kari

2000 in PHYSICAL REVIEW LETTERS (AMERICAN PHYSICAL SOC)

ISSN: 0031-9007

Molecular dynamics simulations of gas-liquid nucleation of Lennard-Jones fluid

Laasonen, Kari; Wonczak, Stephan; Strey, Reinhard; Laaksonen, Ari

2000 in JOURNAL OF CHEMICAL PHYSICS (AMER INST PHYSICS)

ISSN: 0021-9606

Silicon vacancy in SiC: a high-spin state defect

Torpo, L.; Nieminen, R.M.; Laasonen, K.E.; Pöykkö, S.

1999 in APPLIED PHYSICS LETTERS (AMERICAN INSTITUTE OF PHYSICS)

ISSN: 0003-6951

Ab initio study of gas-phase sulphuric acid hydrates containing 1 to 3 water molecules

Arstila, Hanna; Laasonen, Kari; Laaksonen, Ari

1998 in JOURNAL OF CHEMICAL PHYSICS (AMER INST PHYSICS)

ISSN: 0021-9606

Ab initio study of aqueous hydrochloric acid

Laasonen, Kari E.; Klein, Michael L.

1997 in JOURNAL OF PHYSICAL CHEMISTRY A (AMER CHEMICAL SOC)

ISSN: 1089-5639

Ab initio molecular dynamics study of dilute hydrofluoric acid

Laasonen, Kari; Klein, Michael L.

1996 in MOLECULAR PHYSICS (Taylor and Francis Ltd.)

ISSN: 0026-8976

The torsional potential of perfluoro n-alkanes A density functional study

Röthlisberger, Ursula; Laasonen, Kari; Klein, Michael L.; Sprik, Michiel

1996 in JOURNAL OF CHEMICAL PHYSICS (AMER INST PHYSICS)

ISSN: 0021-9606

Ab initio molecular dynamics study of proton transfer in a polyglycine analog of the ion channel gramicidin A

Sagnella, Diane E.; Laasonen, Kari; Klein, Michael L.

1996 in BIOPHYSICAL JOURNAL (CELL PRESS)

ISSN: 0006-3495

Structure, effective pair potential and properties of halothane

Scharf, D.; Laasonen, K.

1996 in Chemical Physics Letters (Elsevier)

ISSN: 0009-2614

Molecular dynamics simulations of the structure and ion diffusion in poly(ethylene oxide)

Laasonen, Kari; Klein, Michael L.

1995 in Journal of the Chemical Society, Faraday Transactions (Royal Society of Chemistry)

ISSN: 0956-5000

Structure of CAl₁₂

Seitsonen, A.P.; Laasonen, K.; Nieminen, R.M.; Klein, M.L.

1995 in JOURNAL OF CHEMICAL PHYSICS (AMER INST PHYSICS)

ISSN: 0021-9606

Structural dynamics of protonated methane and acetylene

Tse, John S.; Klug, Dennis D.; Laasonen, Kari

1995 in PHYSICAL REVIEW LETTERS (AMERICAN PHYSICAL SOC)

ISSN: 0031-9007

Ab initio molecular dynamics simulation of the solvation and transport of hydronium and hydroxyl ions in water

Tuckerman, M.; Laasonen, K.; Sprik, M.; Parrinello, M.

1995 in JOURNAL OF CHEMICAL PHYSICS (AMER INST PHYSICS)

ISSN: 0021-9606

Ab initio molecular dynamics simulation of the solvation and transport of H3O+ and OH- ions in water

Tuckerman, Mark; Laasonen, Kari; Sprik, Michiel; Parrinello, Michele

1995 in Journal of Physical Chemistry (AMER INST PHYSICS)

ISSN: 0022-3654

Ab initio simulation of the structure and dynamics of white phosphorus (P-4) at low temperatures

Ungar, PJ; Laasonen, K; Klein, ML

1995 in CANADIAN JOURNAL OF PHYSICS (CANADIAN SCIENCE PUBLISHING, NRC RESEARCH PRESS)

ISSN: 0008-4204

Ab initio molecular dynamics

Laasonen, K.

1994 in Materials Science Forum (Trans Tech Publications)

ISSN: 0255-5476

AB-INITIO LIQUID WATER AND THE CONDUCTIVE STATE OF THE EXCESS ELECTRON

Laasonen, Kari; SPRIK, M; PARRINELLO, M

1994 in AIP CONFERENCE PROCEEDINGS (AMERICAN INSTITUTE OF PHYSICS)

ISSN: 0094-243X

Ab initio molecular dynamics study of hydrochloric acid in water

Laasonen, Kari; Klein, Michael L.

1994 in Journal of the American Chemical Society (American Chemical Society ACS)

ISSN: 0002-7863

Structural study of (H2O)20 and (H2O)21H+ using density functional methods

Laasonen, Kari; Klein, Michael L.

1994 in Journal of Physical Chemistry (American Chemical Society ACS)

ISSN: 0022-3654

Electronic and geometric structure of La@xaC82 and C82 Theory and experiment

Poirier, D. M.; Knupfer, M.; Weaver, J. H.; Andreoni, W.; Laasonen, K.; Parrinello, M.; Bethune, D. S.; Kikuchi, K.; Achiba, Y.

1994 in PHYSICAL REVIEW B (AMER PHYSICAL SOC)

ISSN: 0163-1829

Ab initio simulations of water and water ions

Tuckerman, M. E.; Laasonen, K.; Sprik, M.; Parrinello, M.

1994 in JOURNAL OF PHYSICS: CONDENSED MATTER (IOP PUBLISHING LTD)

ISSN: 0953-8984

Structures of small water clusters using gradient-corrected density functional theory

Laasonen, K.; Parrinello, M.; Car, R.; Lee, Changyol; Vanderbilt, David

1993 in Chemical Physics Letters (Elsevier)

ISSN: 0009-2614

"Ab initio" liquid water

Laasonen, K.; Sprik, M.; Parrinello, M.; Car, R.

1993 in JOURNAL OF CHEMICAL PHYSICS (AMER INST PHYSICS)

ISSN: 0021-9606

Car-Parrinello molecular dynamics with Vanderbilt ultrasoft pseudopotentials

Laasonen, Kari; Pasquarello, Alfredo; Car, Roberto; Lee, Changyol; Vanderbilt, David

1993 in PHYSICAL REVIEW B (AMER PHYSICAL SOC)

ISSN: 0163-1829

Ab initio studies on the structural and dynamical properties of ice

Lee, Changyol; Vanderbilt, David; Laasonen, Kari; Car, R.; Parrinello, M.

1993 in PHYSICAL REVIEW B (AMER PHYSICAL SOC)

ISSN: 0163-1829

First-principles study of fully relaxed vacancies in GaAs

Laasonen, K.; Nieminen, Risto; Puska, M. J.

1992 in PHYSICAL REVIEW B (AMER PHYSICAL SOC)

ISSN: 0163-1829

Water dimer properties in the gradient-corrected density functional theory

Laasonen, K.; Csajka, F.; Parrinello, M.

1992 in Chemical Physics Letters (Elsevier)

ISSN: 0009-2614

Structural and electronic properties of La@C82

Laasonen, Kari; Andreoni, Wanda; Parrinello, Michele

1992 in SCIENCE (AMER ASSOC ADVANCEMENT SCIENCE)

ISSN: 0036-8075

Ab initio studies on high pressure phases of ice

Lee, Changyol; Vanderbilt, David; Laasonen, Kari; Car, R.; Parrinello, M.

1992 in PHYSICAL REVIEW LETTERS (AMERICAN PHYSICAL SOC)

ISSN: 0031-9007

Ab initio molecular dynamics for d-electron systems Liquid copper at 1500 K

Pasquarello, Alfredo; Laasonen, Kari; Car, Roberto; Lee, Changyol; Vanderbilt, David

1992 in PHYSICAL REVIEW LETTERS (AMERICAN PHYSICAL SOC)

ISSN: 0031-9007

Tunnelling in oscillating double-barrier heterostructures

BJORKSTEN, MF; Nieminen, Risto; Laasonen, Kari

1991 in JOURNAL OF PHYSICS: CONDENSED MATTER (IOP PUBLISHING LTD)

ISSN: 0953-8984

Implementation of ultrasoft pseudopotentials in ab initio molecular dynamics

Laasonen, Kari; Car, Roberto; Lee, Changyol; Vanderbilt, David

1991 in PHYSICAL REVIEW B (AMER PHYSICAL SOC)

ISSN: 0163-1829

Charge-state-dependent relaxation and positron states at vacancy defects in GaAs

Laasonen, K.; Alatalo, M.; Puska, M. J.; Nieminen, Risto

1991 in JOURNAL OF PHYSICS: CONDENSED MATTER (IOP PUBLISHING LTD)

ISSN: 0953-8984

Molecular dynamics using the tight-binding approximation Application to liquid silicon

Virkkunen, R.; Laasonen, K.; Nieminen, R. M.

1991 in JOURNAL OF PHYSICS: CONDENSED MATTER (IOP PUBLISHING LTD)

ISSN: 0953-8984

Molecular dynamics using the tight-binding approximation

Laasonen, K.; Nieminen, Risto

1990 in JOURNAL OF PHYSICS: CONDENSED MATTER (IOP PUBLISHING LTD)

ISSN: 0953-8984

Review article, Literature review, Systematic review

Molecular Resolution of the Water Interface at an Alkali Halide with Terraces and Steps

Ito, Fumiaki; Kobayashi, Kei; Spijker, Peter; Zivanovic, Lidija; Umeda, Kenichi; Nurmi, Tarmo; Holmberg, Nico; Laasonen, Kari; Foster, Adam S.; Yamada, Hirofumi

2016 in Journal of Physical Chemistry C (AMER CHEMICAL SOC)

ISSN: 1932-7447

Book section, Chapters in research books

Ab initio molecular dynamics

Laasonen, Kari

2013

ISBN: 978-1-62703-016-8

ISSN: 1064-3745

Conference proceedings

Study of CO dissociation on surface of nanosize iron clusters

Laasonen, Kari; Melander, Marko; Taubert, Stefan

2012

Reaction studies of Al-O clusters in water

Lanzani, Giorgio; Saukkoriipi, Jaakko; Laasonen, Kari

2012

Publications intended for professional communities

Article in professional journal

Kemian Nobel-palkinto monimutkaisten kemiallisten systeemien monimittakaavan malleista

Sammalkorpi, Maria; Laasonen, Kari

2013 in ARKHIMEDES (Springer Science+Business Media)

ISSN: 0004-1920

Cofacial porphyrins as bio-inspired oxygen reduction catalysts at the liquid-liquid interface

Peljo, Pekka; Murtomäki, Lasse; Kallio, Tanja; Girault, Hubert H.; Laasonen, Kari; Kontturi, Kyösti

2012

Car-Parrinello molecular dynamics studies of aqueous HCl and HF mixture

Laasonen, K; Larrucea, J

2005 in Abstracts of papers of the American Chemical Society (AMER CHEMICAL SOC)

ISSN: 0065-7727

AB-INITIO MOLECULAR-DYNAMICS SIMULATIONS OF HCL IN WATER

LAASONEN, K; KLEIN, ML

1995 in Abstracts of papers of the American Chemical Society (AMER CHEMICAL SOC)

ISSN: 0065-7727