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

Journal of chemical theory and computation

Mareš J, Liimatainen H, Laasonen K, Vaara J.
PMID: 26605483
J Chem Theory Comput. 2011 Sep 13;7(9):2937-46. doi: 10.1021/ct200320z. Epub 2011 Aug 04.

The aqueous solution of Ni(2+) was investigated using first principles molecular dynamics (FPMD) simulation based on periodic density-functional theory (DFT) calculations. The experimental structural parameters of the Ni(aq) complex are reproduced well by the simulation. An exchange event of...

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Mareš J, Liimatainen H, Laasonen K, et al. Solvation Structure and Dynamics of Ni(2+)(aq) from First Principles. J Chem Theory Comput. 2011;7(9):2937-46doi: 10.1021/ct200320z.
Mareš, J., Liimatainen, H., Laasonen, K., & Vaara, J. (2011). Solvation Structure and Dynamics of Ni(2+)(aq) from First Principles. Journal of chemical theory and computation, 7(9), 2937-46. https://doi.org/10.1021/ct200320z
Mareš, Jiří, et al. "Solvation Structure and Dynamics of Ni(2+)(aq) from First Principles." Journal of chemical theory and computation vol. 7,9 (2011): 2937-46. doi: https://doi.org/10.1021/ct200320z
Mareš J, Liimatainen H, Laasonen K, Vaara J. Solvation Structure and Dynamics of Ni(2+)(aq) from First Principles. J Chem Theory Comput. 2011 Sep 13;7(9):2937-46. doi: 10.1021/ct200320z. Epub 2011 Aug 04. PMID: 26605483.
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First principles study of the atomic layer deposition of alumina by TMA-H2O-process.

Physical chemistry chemical physics : PCCP

Weckman T, Laasonen K.
PMID: 26074271
Phys Chem Chem Phys. 2015 Jul 14;17(26):17322-34. doi: 10.1039/c5cp01912e.

Atomic layer deposition (ALD) is a coating technology used to produce highly uniform thin films. Aluminiumoxide, Al2O3, is mainly deposited using trimethylaluminium (TMA) and water as precursors and is the most studied ALD-process to date. However, only few theoretical...

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Weckman T, Laasonen K. First principles study of the atomic layer deposition of alumina by TMA-H2O-process. Phys Chem Chem Phys. 2015;17(26):17322-34doi: 10.1039/c5cp01912e.
Weckman, T., & Laasonen, K. (2015). First principles study of the atomic layer deposition of alumina by TMA-H2O-process. Physical chemistry chemical physics : PCCP, 17(26), 17322-34. https://doi.org/10.1039/c5cp01912e
Weckman, Timo, and Laasonen, Kari. "First principles study of the atomic layer deposition of alumina by TMA-H2O-process." Physical chemistry chemical physics : PCCP vol. 17,26 (2015): 17322-34. doi: https://doi.org/10.1039/c5cp01912e
Weckman T, Laasonen K. First principles study of the atomic layer deposition of alumina by TMA-H2O-process. Phys Chem Chem Phys. 2015 Jul 14;17(26):17322-34. doi: 10.1039/c5cp01912e. PMID: 26074271.
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Free energy barriers for CO2 and N2 in zeolite NaKA: an ab initio molecular dynamics approach.

Physical chemistry chemical physics : PCCP

Mace A, Laasonen K, Laaksonen A.
PMID: 24233447
Phys Chem Chem Phys. 2014 Jan 07;16(1):166-72. doi: 10.1039/c3cp52821a.

Ab initio Molecular Dynamics (AIMD) is used with spatial constraints to estimate the free energy barriers of diffusion for CO2 and N2 gas molecules in zeolite NaA and KA. We investigate the extent to which the diffusion of these...

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Mace A, Laasonen K, Laaksonen A. Free energy barriers for CO2 and N2 in zeolite NaKA: an ab initio molecular dynamics approach. Phys Chem Chem Phys. 2014;16(1):166-72doi: 10.1039/c3cp52821a.
Mace, A., Laasonen, K., & Laaksonen, A. (2014). Free energy barriers for CO2 and N2 in zeolite NaKA: an ab initio molecular dynamics approach. Physical chemistry chemical physics : PCCP, 16(1), 166-72. https://doi.org/10.1039/c3cp52821a
Mace, Amber, et al. "Free energy barriers for CO2 and N2 in zeolite NaKA: an ab initio molecular dynamics approach." Physical chemistry chemical physics : PCCP vol. 16,1 (2014): 166-72. doi: https://doi.org/10.1039/c3cp52821a
Mace A, Laasonen K, Laaksonen A. Free energy barriers for CO2 and N2 in zeolite NaKA: an ab initio molecular dynamics approach. Phys Chem Chem Phys. 2014 Jan 07;16(1):166-72. doi: 10.1039/c3cp52821a. PMID: 24233447.
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Oxygen molecule dissociation on the Al(111) surface.

Physical review letters

Honkala K, Laasonen K.
PMID: 11017352
Phys Rev Lett. 2000 Jan 24;84(4):705-8. doi: 10.1103/PhysRevLett.84.705.

The dissociative adsorption of the O2 on the Al(111) surface is studied using ab initio calculations based on density-functional theory. In the sticking probability experiments an activation barrier for the O2 dissociation exists, but our calculations predict a barrier...

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Honkala K, Laasonen K. Oxygen molecule dissociation on the Al(111) surface. Phys Rev Lett. 2000;84(4):705-8doi: 10.1103/PhysRevLett.84.705.
Honkala, K., & Laasonen, K. (2000). Oxygen molecule dissociation on the Al(111) surface. Physical review letters, 84(4), 705-8. https://doi.org/10.1103/PhysRevLett.84.705
Honkala, and Laasonen. "Oxygen molecule dissociation on the Al(111) surface." Physical review letters vol. 84,4 (2000): 705-8. doi: https://doi.org/10.1103/PhysRevLett.84.705
Honkala K, Laasonen K. Oxygen molecule dissociation on the Al(111) surface. Phys Rev Lett. 2000 Jan 24;84(4):705-8. doi: 10.1103/PhysRevLett.84.705. PMID: 11017352.
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Car-Parrinello molecular dynamics study of DCl hydrate crystals.

Chemphyschem : a European journal of chemical physics and physical chemistry

Sillanpää A, Laasonen K.
PMID: 16080221
Chemphyschem. 2005 Sep 05;6(9):1879-83. doi: 10.1002/cphc.200400588.

Three DCl hydrates have been studied using Car-Parrinello (CP) molecular dynamics. The structural results at low temperatures (T

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Sillanpää A, Laasonen K. Car-Parrinello molecular dynamics study of DCl hydrate crystals. Chemphyschem. 2005;6(9):1879-83doi: 10.1002/cphc.200400588.
Sillanpää, A., & Laasonen, K. (2005). Car-Parrinello molecular dynamics study of DCl hydrate crystals. Chemphyschem : a European journal of chemical physics and physical chemistry, 6(9), 1879-83. https://doi.org/10.1002/cphc.200400588
Sillanpää, Atte, and Laasonen, Kari. "Car-Parrinello molecular dynamics study of DCl hydrate crystals." Chemphyschem : a European journal of chemical physics and physical chemistry vol. 6,9 (2005): 1879-83. doi: https://doi.org/10.1002/cphc.200400588
Sillanpää A, Laasonen K. Car-Parrinello molecular dynamics study of DCl hydrate crystals. Chemphyschem. 2005 Sep 05;6(9):1879-83. doi: 10.1002/cphc.200400588. PMID: 16080221.
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Molecular dynamics simulation of the solid-state topochemical polymerization of S2N2.

Inorganic chemistry

Takaluoma TT, Laasonen K, Laitinen RS.
PMID: 23540510
Inorg Chem. 2013 Apr 15;52(8):4648-57. doi: 10.1021/ic400273p. Epub 2013 Mar 29.

Molecular dynamics simulations of the solid-state topochemical polymerization of four-membered S2N2 rings to (SN)x have been presented by involving DFT methods and periodic functions. Isotropic pressure compression and a slightly elevated temperature have been applied to lower the activation...

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Takaluoma TT, Laasonen K, Laitinen RS. Molecular dynamics simulation of the solid-state topochemical polymerization of S2N2. Inorg Chem. 2013;52(8):4648-57doi: 10.1021/ic400273p.
Takaluoma, T. T., Laasonen, K., & Laitinen, R. S. (2013). Molecular dynamics simulation of the solid-state topochemical polymerization of S2N2. Inorganic chemistry, 52(8), 4648-57. https://doi.org/10.1021/ic400273p
Takaluoma, Teemu T, et al. "Molecular dynamics simulation of the solid-state topochemical polymerization of S2N2." Inorganic chemistry vol. 52,8 (2013): 4648-57. doi: https://doi.org/10.1021/ic400273p
Takaluoma TT, Laasonen K, Laitinen RS. Molecular dynamics simulation of the solid-state topochemical polymerization of S2N2. Inorg Chem. 2013 Apr 15;52(8):4648-57. doi: 10.1021/ic400273p. Epub 2013 Mar 29. PMID: 23540510.
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Attrition in a 30-year follow-up of a perinatal birth risk cohort: factors change with age.

PeerJ

Launes J, Hokkanen L, Laasonen M, Tuulio-Henriksson A, Virta M, Lipsanen J, Tienari PJ, Michelsson K.
PMID: 25071998
PeerJ. 2014 Jul 08;2:e480. doi: 10.7717/peerj.480. eCollection 2014.

Background. Attrition is a major cause of potential bias in longitudinal studies and clinical trials. Attrition rate above 20% raises concern of the reliability of the results. Few studies have looked at the factors behind attrition in follow-ups spanning...

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Launes J, Hokkanen L, Laasonen M, et al. Attrition in a 30-year follow-up of a perinatal birth risk cohort: factors change with age. PeerJ. 2014;2:e480doi: 10.7717/peerj.480.
Launes, J., Hokkanen, L., Laasonen, M., Tuulio-Henriksson, A., Virta, M., Lipsanen, J., Tienari, P. J., & Michelsson, K. (2014). Attrition in a 30-year follow-up of a perinatal birth risk cohort: factors change with age. PeerJ, 2e480. https://doi.org/10.7717/peerj.480
Launes, Jyrki, et al. "Attrition in a 30-year follow-up of a perinatal birth risk cohort: factors change with age." PeerJ vol. 2 (2014): e480. doi: https://doi.org/10.7717/peerj.480
Launes J, Hokkanen L, Laasonen M, Tuulio-Henriksson A, Virta M, Lipsanen J, Tienari PJ, Michelsson K. Attrition in a 30-year follow-up of a perinatal birth risk cohort: factors change with age. PeerJ. 2014 Jul 08;2:e480. doi: 10.7717/peerj.480. eCollection 2014. PMID: 25071998; PMCID: PMC4103077.
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CO dissociation on iron nanoparticles: size and geometry effects.

The Journal of chemical physics

Melander M, Latsa V, Laasonen K.
PMID: 24182042
J Chem Phys. 2013 Oct 28;139(16):164320. doi: 10.1063/1.4827078.

The reactivity of 0.5-1.4 nm iron nanoparticles and corresponding bulk surfaces has been systematically studied using density functional theory. The study includes both ideally symmetric and more realistic rugged nanoparticles. The activation energies for CO dissociation vary between 1.1...

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Melander M, Latsa V, Laasonen K. CO dissociation on iron nanoparticles: size and geometry effects. J Chem Phys. 2013;139(16):164320doi: 10.1063/1.4827078.
Melander, M., Latsa, V., & Laasonen, K. (2013). CO dissociation on iron nanoparticles: size and geometry effects. The Journal of chemical physics, 139(16), 164320. https://doi.org/10.1063/1.4827078
Melander, Marko, et al. "CO dissociation on iron nanoparticles: size and geometry effects." The Journal of chemical physics vol. 139,16 (2013): 164320. doi: https://doi.org/10.1063/1.4827078
Melander M, Latsa V, Laasonen K. CO dissociation on iron nanoparticles: size and geometry effects. J Chem Phys. 2013 Oct 28;139(16):164320. doi: 10.1063/1.4827078. PMID: 24182042.
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The molecular and magnetic structure of carbon-enclosed and partially covered Fe55 particles.

Physical chemistry chemical physics : PCCP

Taubert S, Laasonen K.
PMID: 24419146
Phys Chem Chem Phys. 2014 Feb 28;16(8):3648-60. doi: 10.1039/c3cp54491e.

The structure and magnetic moment distribution are studied for an iron nanoparticle with varying degree of carbon adatom coverage. The limiting models of the study are the clean icosahedral Fe55 particle and the iron particle completely enclosed in carbon...

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Taubert S, Laasonen K. The molecular and magnetic structure of carbon-enclosed and partially covered Fe55 particles. Phys Chem Chem Phys. 2014;16(8):3648-60doi: 10.1039/c3cp54491e.
Taubert, S., & Laasonen, K. (2014). The molecular and magnetic structure of carbon-enclosed and partially covered Fe55 particles. Physical chemistry chemical physics : PCCP, 16(8), 3648-60. https://doi.org/10.1039/c3cp54491e
Taubert, Stefan, and Laasonen, Kari. "The molecular and magnetic structure of carbon-enclosed and partially covered Fe55 particles." Physical chemistry chemical physics : PCCP vol. 16,8 (2014): 3648-60. doi: https://doi.org/10.1039/c3cp54491e
Taubert S, Laasonen K. The molecular and magnetic structure of carbon-enclosed and partially covered Fe55 particles. Phys Chem Chem Phys. 2014 Feb 28;16(8):3648-60. doi: 10.1039/c3cp54491e. PMID: 24419146.
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First-principles study of fully relaxed vacancies in GaAs.

Physical review. B, Condensed matter

Laasonen K, Nieminen RM, Puska MJ.
PMID: 10002024
Phys Rev B Condens Matter. 1992 Feb 15;45(8):4122-4130. doi: 10.1103/physrevb.45.4122.

No abstract available.

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Laasonen K, Nieminen RM, Puska MJ. First-principles study of fully relaxed vacancies in GaAs. Phys Rev B Condens Matter. 1992;45(8):4122-4130doi: 10.1103/physrevb.45.4122.
Laasonen, K., Nieminen, R. M., & Puska, M. J. (1992). First-principles study of fully relaxed vacancies in GaAs. Physical review. B, Condensed matter, 45(8), 4122-4130. https://doi.org/10.1103/physrevb.45.4122
Laasonen, et al. "First-principles study of fully relaxed vacancies in GaAs." Physical review. B, Condensed matter vol. 45,8 (1992): 4122-4130. doi: https://doi.org/10.1103/physrevb.45.4122
Laasonen K, Nieminen RM, Puska MJ. First-principles study of fully relaxed vacancies in GaAs. Phys Rev B Condens Matter. 1992 Feb 15;45(8):4122-4130. doi: 10.1103/physrevb.45.4122. PMID: 10002024.
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Computational exploration of Fe55@C240-catalyzed Fischer-Tropsch synthesis.

Physical chemistry chemical physics : PCCP

Cilpa-Karhu G, Laasonen K.
PMID: 29322152
Phys Chem Chem Phys. 2018 Jan 24;20(4):2741-2753. doi: 10.1039/c7cp06473j.

Single-shell carbon-encapsulated iron nanoparticles (SCEINs), Fe@C, have been shown to be charge-transfer complexes that can act as effective catalysts in the hydrogen and oxygen evolution reactions. A new generation of Fe-based catalysts for Fischer-Tropsch synthesis (FTS) which resembles SCEINs,...

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Cilpa-Karhu G, Laasonen K. Computational exploration of Fe55@C240-catalyzed Fischer-Tropsch synthesis. Phys Chem Chem Phys. 2018;20(4):2741-2753doi: 10.1039/c7cp06473j.
Cilpa-Karhu, G., & Laasonen, K. (2018). Computational exploration of Fe55@C240-catalyzed Fischer-Tropsch synthesis. Physical chemistry chemical physics : PCCP, 20(4), 2741-2753. https://doi.org/10.1039/c7cp06473j
Cilpa-Karhu, Geraldine, and Laasonen, Kari. "Computational exploration of Fe55@C240-catalyzed Fischer-Tropsch synthesis." Physical chemistry chemical physics : PCCP vol. 20,4 (2018): 2741-2753. doi: https://doi.org/10.1039/c7cp06473j
Cilpa-Karhu G, Laasonen K. Computational exploration of Fe55@C240-catalyzed Fischer-Tropsch synthesis. Phys Chem Chem Phys. 2018 Jan 24;20(4):2741-2753. doi: 10.1039/c7cp06473j. PMID: 29322152.
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Oxygen Evolution Reaction Kinetic Barriers on Nitrogen-Doped Carbon Nanotubes.

The journal of physical chemistry. C, Nanomaterials and interfaces

Partanen L, Murdachaew G, Laasonen K.
PMID: 30405870
J Phys Chem C Nanomater Interfaces. 2018 Jun 21;122(24):12892-12899. doi: 10.1021/acs.jpcc.8b03269. Epub 2018 May 25.

We investigate kinetic barriers for the oxygen evolution reaction (OER) on singly and doubly nitrogen-doped single-walled carbon nanotubes (NCNTs) using the climbing image nudged elastic band method with solvent effects represented by a 45-water-molecule droplet. The studied sites were...

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Partanen L, Murdachaew G, Laasonen K. Oxygen Evolution Reaction Kinetic Barriers on Nitrogen-Doped Carbon Nanotubes. J Phys Chem C Nanomater Interfaces. 2018;122(24):12892-12899doi: 10.1021/acs.jpcc.8b03269.
Partanen, L., Murdachaew, G., & Laasonen, K. (2018). Oxygen Evolution Reaction Kinetic Barriers on Nitrogen-Doped Carbon Nanotubes. The journal of physical chemistry. C, Nanomaterials and interfaces, 122(24), 12892-12899. https://doi.org/10.1021/acs.jpcc.8b03269
Partanen, Lauri, et al. "Oxygen Evolution Reaction Kinetic Barriers on Nitrogen-Doped Carbon Nanotubes." The journal of physical chemistry. C, Nanomaterials and interfaces vol. 122,24 (2018): 12892-12899. doi: https://doi.org/10.1021/acs.jpcc.8b03269
Partanen L, Murdachaew G, Laasonen K. Oxygen Evolution Reaction Kinetic Barriers on Nitrogen-Doped Carbon Nanotubes. J Phys Chem C Nanomater Interfaces. 2018 Jun 21;122(24):12892-12899. doi: 10.1021/acs.jpcc.8b03269. Epub 2018 May 25. PMID: 30405870; PMCID: PMC6203181.
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Showing 1 to 12 of 90 entries