Molekyylimallituksen tutkimusryhmä

Julkaisut

• Catalytic reactions on magnesium dichloride clusters saturated by titanium tetrachloride Zorve, Peter; Linnolahti, Mikko. 2021. Catalytic reactions on magnesium dichloride clusters saturated by titanium tetrachloride Molecular Catalysis 499: 111314. 2021
• Effects of NO and NO2 on fresh and SO2 poisoned methane oxidation catalyst - Harmful or beneficial? Auvinen, Paavo; Kinnunen, Niko M; Hirvi, Janne T; Maunula, Teuvo; Kallinen, Kauko; Keenan, Matthew; Suvanto, Mika. 2021. Effects of NO and NO2 on fresh and SO2 poisoned methane oxidation catalyst - Harmful or beneficial? Chemical engineering journal 417: 128050. 2021
• Molecular dynamics data for modelling the microstructural behaviour of compacted sodium bentonites Navarro, Vicente; Yustres, Ángel; Jenni, Andreas; De la Morena, Gema; Asensio, Laura; López-Vizcaíno, Rubén; Cabrera, Virginia; Wersin, Paul; Mäder, Urs; Muuri, Eveliina; Niskanen, Mika; Akinwunmi, Bukunmi; Hirvi, Janne T; Pakkanen, Tapani A. 2021. Molecular dynamics data for modelling the microstructural behaviour of compacted sodium bentonites Applied clay science 201: 105932. 2021
• Atomistic simulations of the swelling behaviour of Na-montmorillonite in mixed NaCl and CaCl2 solutions Akinwunmi, B; Kporha, FEA; Hirvi, JT; Kasa, S; Pakkanen, TA. 2020. Atomistic simulations of the swelling behaviour of Na-montmorillonite in mixed NaCl and CaCl2 solutions Chemical physics 533: 110712. 2020
• Carbene-Metal-Amide Polycrystalline Materials Feature Blue Shifted Energy yet Unchanged Kinetics of Emission Feng, Jiale; Taffet, Elliot J; Reponen, Antti-Pekka M; Romanov, Alexander S; Olivier, Yoann; Lemaur, Vincent; Yang, Lupeng; Linnolahti, Mikko; Bochmann, Manfred; Beljonne, David; Credgington, Dan. 2020. Carbene-Metal-Amide Polycrystalline Materials Feature Blue Shifted Energy yet Unchanged Kinetics of Emission Chemistry of materials 32 11: 4743-4753. 2020
• Computational study of the roles of alkali cation species in the swelling pressure of smectites Fayoyiwa, AD; Hirvi, JT; Pakkanen, TA. 2020. Computational study of the roles of alkali cation species in the swelling pressure of smectites Chemical physics letters 744: 137200. 2020
• Environmental Control ofTriplet Emission in Donor-Bridge-Acceptor Organometallics Feng, Jiale; Yang, Lupeng; Romanov, Alexander S; Ratanapreechachai, Jirawit; Reponen, Antti-Pekka M; Jones, Saul T E; Linnolahti, Mikko; Hele, Timothy J H; Koehler, Anna; Baessler, Heinz; Bachmann, Manfred; Credgington, Dan. 2020. Environmental Control ofTriplet Emission in Donor-Bridge-Acceptor Organometallics Advanced functional materials 30 9: 1908715. 2020
• Influence of Heavy Atom Effect on the Photophysics of Coinage Metal Carbene-Metal-Amide Emitters Feng, Jiale; Reponen, Antti-Pekka; Romanov, Alexander S; Linnolahti, Mikko; Bochmann, Manfred; Greenham, Neil C; Penfold, Thomas; Credgington, Dan. 2020. Influence of Heavy Atom Effect on the Photophysics of Coinage Metal Carbene-Metal-Amide Emitters Advanced functional materials 2021; 31 1: 2005438. 2020
• Modulation of metallophilic and Pi-Pi interactions in platinum cyclometalated luminophores with halogen bonding Koshevoy, Igor O; Sivchik, Vasily; Kochetov, Aleksandr; Eskelinen, Toni; Kisel, Kristina S; Solomatina, Anastasia I; Grachova, Elena V; Tunik, Sergey P; Hirva, Pipsa. 2020. Modulation of metallophilic and Pi-Pi interactions in platinum cyclometalated luminophores with halogen bonding Chemistry: a european journal 2021; 27 5: 1787-1794. 2020
• Mono- versus Bicyclic Carbene Metal Amide Photoemitters: Which Design Leads to the Best Performance? Chotard, Florian; Sivchik, Vasily; Linnolahti, Mikko; Bachmann, Manfred; Romanov, Alexander S. 2020. Mono- versus Bicyclic Carbene Metal Amide Photoemitters: Which Design Leads to the Best Performance? Chemistry of materials 32 14: 6114-6122. 2020
• PdSO4 Surfaces in Methane Oxidation Catalysts: DFT Studies on Stability, Reactivity, and Water Inhibition Auvinen, Paavo; Hirvi, Janne T; Kinnunen, Niko M; Suvanto, Mika. 2020. PdSO4 Surfaces in Methane Oxidation Catalysts: DFT Studies on Stability, Reactivity, and Water Inhibition Acs catalysis 10 21: 12943-12953. 2020
• Real-time analysis of methylalumoxane formation Joshi, Anuj; Zijlstra, Harmen S; Liles, Elena; Concepcion, Carina; Linnolahti, Mikko; McIndoe, J Scott. 2020. Real-time analysis of methylalumoxane formation Chemical science 2021; 12 2: 546-551. 2020
• Roles of alkaline-earth cation species in the swelling pressure of smectites - A computational study Fayoyiwa, Aderemi D; Hirvi, Janne T; Pakkanen, Tapani A. 2020. Roles of alkaline-earth cation species in the swelling pressure of smectites - A computational study Chemical physics letters 753: 137602. 2020
• Saturation of Magnesium Dichloride Crystallites by Titanium Tetrachloride Zorve, Peter; Linnolahti, Mikko. 2020. Saturation of Magnesium Dichloride Crystallites by Titanium Tetrachloride Surface science 699: 121627. 2020
• Vinylimidazole coordination modes to Pt and Au metal centers Jääskeläinen, Sirpa; Koshevoy, Igor O; Suvanto, Sari; Ryhänen, Tiina; Hirva, Pipsa. 2020. Vinylimidazole coordination modes to Pt and Au metal centers New journal of chemistry 44 29: 12762-12770. 2020
• Activation of the Cyano Group at Imidazole via Copper Stimulated Alcoholysis Gayfullina, Rezeda; Jääskeläinen, Sirpa; Koshevoy, Igor O; Hirva, Pipsa. 2019. Activation of the Cyano Group at Imidazole via Copper Stimulated Alcoholysis Inorganics 7 7: 87. 2019
• Benzothiazolethione complexes of coinage metals: from mononuclear complexes to clusters and polymers Jääskeläinen, Sirpa; Koskinen, Laura; Haukka, Matti; Hirva, Pipsa. 2019. Benzothiazolethione complexes of coinage metals: from mononuclear complexes to clusters and polymers Solid state sciences 97: 105980. 2019
• Carbene metal amide photoemitters: tailoringconformationallyflexible amides for full colorrange emissions including white-emitting OLED Romanov, Alexander S; Jones, Saul TE; Gu, Qinying; Conaghan, Patrick J; Drummond, Bluebell H; Feng, Jiale; Chotard, Florian; Buizza, Leonardo; Foley, Morgan; Linnolahti, Mikko; Credgington, Dan; Bochmann, Manfred. 2019. Carbene metal amide photoemitters: tailoringconformationallyflexible amides for full colorrange emissions including white-emitting OLED Chemical science 2020; 11 2: 435-446. 2019
• Decomposition of Al2O3-Supported PdSO4 and Al2(SO4)3 in the Regeneration of Methane Combustion Catalyst: A Model Catalyst Study Kinnunen, Niko M; Nissinen, Ville H; Hirvi, Janne T; Kallinen, Kauko; Maunula, Teuvo; Keenan, Matthew; Suvanto, Mika. 2019. Decomposition of Al2O3-Supported PdSO4 and Al2(SO4)3 in the Regeneration of Methane Combustion Catalyst: A Model Catalyst Study Catalysts 9 5: 427. 2019
• Dendritic Carbene Metal Carbazole Complexes as Photoemitters for Fully Solution-Processed OLEDs Romanov, Alexander S; Yang, Le; Jones, Saul T E; Di, Dawei; Morley, Olivia J; Morley Bluebell, H Morley; Reponen, Antti P M; Linnolahti, Mikko; Credgington, Dan; Bochmann, Manfred. 2019. Dendritic Carbene Metal Carbazole Complexes as Photoemitters for Fully Solution-Processed OLEDs Chemistry of materials 31 10: 3613-3623. 2019
• Development of a rapid ageing technique for modern methane combustion catalysts in the laboratory: Why does SO2 concentration play an essential role? Auvinen, Paavo; Kinnunen, Niko M; Hirvi, Janne T; Maunula, Teuvo; Kallinen, Kauko; Keenan, Matthew; Baert, Rik; van den Tillaart, Erik; Suvanto, Mika. 2019. Development of a rapid ageing technique for modern methane combustion catalysts in the laboratory: Why does SO2 concentration play an essential role? Applied catalysis B : environmental 258: 117976. 2019
• Effect of iron (III) on the swelling pressure of dioctahedral smectites: A molecular dynamics study Fayoyiwa, AD; Sun, L; Hirvi, JT; Kasa, S; Pakkanen, TA. 2019. Effect of iron (III) on the swelling pressure of dioctahedral smectites: A molecular dynamics study Chemical physics letters 736: 136818. 2019
• Interaction of Neutral Donors with Methylaluminoxane Zijlstra, HS; Joshi, A; Linnolahti, M; Collins, S; McIndoe, JS. 2019. Interaction of Neutral Donors with Methylaluminoxane European journal of inorganic chemistry 2019 18: 2346-2355. 2019
• Oligophosphine-thiocyanate Copper(I) and Silver(I) Complexes and Their Borane Derivatives Showing Delayed Fluorescence Chakkaradhari, G; Eskelinen, T; Degbe, C; Belyaev, A; Melnikov, AS; Grachova, EV; Tunik, SP; Hirva, P; Koshevoy, IO. 2019. Oligophosphine-thiocyanate Copper(I) and Silver(I) Complexes and Their Borane Derivatives Showing Delayed Fluorescence Inorganic chemistry 58 6: 3646-3660. 2019
• Self-assembly of square planar rhodium carbonyl complexes with 4,4-disubstituted-2,2'-bipyridine ligands Kolari, Kalle; Laurila, Elina; Chernysheva, Maria; Hirva, Pipsa; Haukka, Matti. 2019. Self-assembly of square planar rhodium carbonyl complexes with 4,4-disubstituted-2,2'-bipyridine ligands Solid state sciences 2020; 200: 106103. 2019
• Sliding friction of hierarchically micro - micro textured polymer surfaces on ice Mielonen, Kati; Jiang, Yu; Voyer, Joel; Diem, Alexander; Hillman, Leo; Suvanto, Mika; Pakkanen, Tapani A. 2019. Sliding friction of hierarchically micro - micro textured polymer surfaces on ice Cold regions science and technology 163: 8-18. 2019
• Swelling pressure of Na- and Ca-montmorillonites in saline environments: A molecular dynamics study Akinwunmi, Bukunmi; Hirvi, Janne T; Kasa, Seppo; Pakkanen, Tapani A. 2019. Swelling pressure of Na- and Ca-montmorillonites in saline environments: A molecular dynamics study Chemical physics 2020; 528: 110511. 2019
• Synthesis and Photophysical Properties of Au(III)-Ag(I) Aggregates Fernandez-Cestau, J; Rama, RJ; Rocchigiani, L; Bertrand, BT; Lalinde, E; Linnolahti, M; Bochmann, M. 2019. Synthesis and Photophysical Properties of Au(III)-Ag(I) Aggregates Inorganic chemistry 58 3: 2020-2030. 2019
• Zwitterionic Mixed-Carbene Coinage Metal Complexes: Synthesis, Structures, and Photophysical Studies Chotard, F; Romanov, AS; Hughes, DL; Linnolahti, M; Bochmann, M. 2019. Zwitterionic Mixed-Carbene Coinage Metal Complexes: Synthesis, Structures, and Photophysical Studies European journal of inorganic chemistry 2019 39-40: 4234-4240. 2019
• Adhesive friction and wear of micro-pillared polymers in dry contact Voyer, Joel; Jiang, Yu; Pakkanen, Tapani A; Diem, Alexander. 2018. Adhesive friction and wear of micro-pillared polymers in dry contact Polymer Testing 73: 258-267. 2018
• Adsorption of Titanium Tetrachloride on Magnesium Dichloride Clusters Zorve, Peter; Linnolahti, Mikko. 2018. Adsorption of Titanium Tetrachloride on Magnesium Dichloride Clusters ACS omega 3 8: 9921-9928. 2018
• Chromophore-Functionalized Phenanthro-diimine Ligands and Their Re(I) Complexes Kisel, KS; Eskelinen, T; Zafar, W; Solomatina, AI; Hirva, P; Grachova, EV; Tunik, SP; Koshevoy, IO. 2018. Chromophore-Functionalized Phenanthro-diimine Ligands and Their Re(I) Complexes INORGANIC CHEMISTRY 57 11: 6349-6361. 2018
• Computational approach to study the influence of Mn, Fe, and Ni as additives toward rubber-brass adhesion Ling, Chian Ye; Hirvi, Janne T; Markkula, Katriina; Hillman, Leo; Pakkanen, Tapani A. 2018. Computational approach to study the influence of Mn, Fe, and Ni as additives toward rubber-brass adhesion. Theoretical Chemistry Accounts 137 5: 64. 2018
• Controlling the crystal growth of potassium iodide with a 1,1'-bis(pyridin-4-ylmethyl)-2,2'-biimidazole ligand (L) - formation of a linear [K4I4L4]n polymer with cubic [K4I4] core units Bulatova, Margarita; Tatikonda, Rajendhraprasad; Hirva, Pipsa; Bulatov, Evgeny; Sievänen, Elina; Haukka, Matti. 2018. Controlling the crystal growth of potassium iodide with a 1,1'-bis(pyridin-4-ylmethyl)-2,2'-biimidazole ligand (L) - formation of a linear [K4I4L4]n polymer with cubic [K4I4] core units CRYSTENGCOMM 20 26: 3631-3633. 2018
• Deciphering the role of the cation in anionic cobaltabisdicarbollide clusters Zaulet, Adnana; Teixidor, Francesc; Bauduin, Pierre; Diat, Olivier; Hirva, Pipsa; Ofori, Albert; Vinas, Clara. 2018. Deciphering the role of the cation in anionic cobaltabisdicarbollide clusters. JOURNAL OF ORGANOMETALLLIC CHEMISTRY 865: 214-225. 2018
• Impacts of the counter ions on 4,5-dicyano-1-methylimidazole silver coordination Jääskeläinen, Sirpa; Appiah, Sakyibea Nana; Koshevoy, Igo; Hirva, Pipsa. 2018. Impacts of the counter ions on 4,5-dicyano-1-methylimidazole silver coordination. NEW JOURNAL OF CHEMISTRY [PRINT AND ONLINE] 42 5: 3363-3370. 2018
• Influence of temperature on the swelling pressure of bentonite clay Akinwunmi, Bukunmi; Sun, Linlin; Hirvi, Janne T; Kasa, Seppo; Pakkanen, Tapani A. 2018. Influence of temperature on the swelling pressure of bentonite clay CHEMICAL PHYSICS 516: 177-181. 2018
• Metalated Ir(III) Complexes Based on the Luminescent Diimine Ligands: Synthesis and Photophysical Study Shakirova, JR; Tomashenko, OA; Galenko, EE; Khlebnikov, AF; Hirva, P; Starova, GL; Su, S-H; Chou, P-T; Tunik, SP. 2018. Metalated Ir(III) Complexes Based on the Luminescent Diimine Ligands: Synthesis and Photophysical Study INORGANIC CHEMISTRY 57 12: 6853-6864. 2018
• Modifying methylalumoxane via alkyl exchange Zijlstra, Harmen S; Joshi, Anuj; Linnolahti, Mikko; Collins, Scott; McIndoe, J Scott. 2018. Modifying methylalumoxane via alkyl exchange DALTON TRANSACTIONS 47: 17291-17298. 2018
• Mononuclear Silver Complexes for Efficient Solution and Vacuum-Processed OLEDs Romanov, Alexander S; Jones, Saul T E; Yang, Le; Conaghan, Patrickj; Di, Dawei; Linnolahti, Mikko; Credgington, Dan; Bochmann, Manfred. 2018. Mononuclear Silver Complexes for Efficient Solution and Vacuum-Processed OLEDs Advanced optical materials 6 24: 1801347. 2018
• Oxidation of Methylalumoxane Oligomers: A Theoretical Study Guided by Mass Spectrometry Endres, Erik; Zijlstra, Harmen S; Collins, Scott; McIndoe, J Scott; Linnolahti, Mikko. 2018. Oxidation of Methylalumoxane Oligomers: A Theoretical Study Guided by Mass Spectrometry Organometallics 37 21: 3936-3942. 2018
• Stability of Dinuclear Phosphane Palladium(III) Complexes: A DFT Approach Estevan, Francisco; Hirva, Pipsa; Sanau, Mercedes; Angeles Ubeda, Ma. 2018. Stability of Dinuclear Phosphane Palladium(III) Complexes: A DFT Approach Organometallics 37 18: 2980-2990. 2018
• Activation of Cp2ZrX2 (X = Me, Cl) by Methylaluminoxane As Studied by Electrospray Ionization Mass Spectrometry: Relationship to Polymerization Catalysis Collins Scott, Linnolahti Mikko, Zamora Maricela Garcia, Zijlstra Harmen S, Hernández María T Rodríguez, Perez-Camacho Odilia. 2017. Activation of Cp2ZrX2 (X = Me, Cl) by Methylaluminoxane As Studied by Electrospray Ionization Mass Spectrometry: Relationship to Polymerization Catalysis. MACROMOLECULES 50 22: 8871-8884. 2017
• Additive and Aging Effects on Methylalumoxane Oligomers Zijlstra Harmen S, Linnolahti Mikko, Collins Scott, McIndoe J Scott. 2017. Additive and Aging Effects on Methylalumoxane Oligomers. ORGANOMETALLICS 36 9: 1803-1809. 2017
• Alkylation of titanium tetrachloride on magnesium dichloride in the presence of Lewis bases Linnolahti Mikko, Pakkanen Tapani A, Bazhenov Andrey S, Denifl Peter, Leinonen Timo, Pakkanen Anneli. 2017. Alkylation of titanium tetrachloride on magnesium dichloride in the presence of Lewis bases. JOURNAL OF CATALYSIS 353: 89-98. 2017
• Case study of a modern lean-burn methane combustion catalyst for automotive applications: What are the deactivation and regeneration mechanisms? Kinnunen NM, Hirvi JT, Kallinen K, Maunula T, Keenan M, Suvanto M. 2017. Case study of a modern lean-burn methane combustion catalyst for automotive applications: What are the deactivation and regeneration mechanisms?. APPLIED CATALYSIS. B, ENVIRONMENTAL 207: 114-119. 2017
• Copper and Gold Cyclic (Alkyl)(amino)carbene Complexes with Sub-Microsecond Photoemissions: Structure and Substituent Effects on Redox and Luminescent Properties Romanov AS, Becker CR, James CE, Di DW, Credgington D, Linnolahti M, Bochmann M. 2017. Copper and Gold Cyclic (Alkyl)(amino)carbene Complexes with Sub-Microsecond Photoemissions: Structure and Substituent Effects on Redox and Luminescent Properties. Chemistry - A European Journal 23 19: 4625-4637. 2017
• Cyanide-assembled d10 coordination polymers and cycles: excited state metallophilic modulation of solid-state luminescence Koshevoy, IO; Belyaev, A; Eskelinen, T; Dau, TM; Ershova, YY; Melnikov, AS; Tunik, SP; Hirva, P. 2017. Cyanide-assembled d10 coordination polymers and cycles: excited state metallophilic modulation of solid-state luminescence Chemistry - A European Journal 2018; 24 6: 1404-1415. 2017
• Effect of cobalt additives and mixed metal sulfides at rubber-brass interface on rubber adhesion: a computational study Ling CY, Hirvi JT, Suvanto M, Bazhenov AS, Markkula K, Hillman L, Pakkanen TA. 2017. Effect of cobalt additives and mixed metal sulfides at rubber-brass interface on rubber adhesion: a computational study. Theoretical Chemistry Accounts 136: 24. 2017
• Formation, Structure and Composition of Methylaluminoxane Linnolahti M, Collins S. 2017. Formation, Structure and Composition of Methylaluminoxane. CHEMPHYSCHEM 18 23: 3369-3374. 2017
• Halogen bond preferences of thiocyanate ligand coordinated to Ru(II) via sulphur atom Ding Xin, Tuikka Matti, Hirva Pipsa, Haukka Matti. 2017. Halogen bond preferences of thiocyanate ligand coordinated to Ru(II) via sulphur atom. Solid State Sciences 71: 8-13. 2017
• High-performance light-emitting diodes based on carbene-metal-amides Di DW, Romanov AS, Yang L, Richter JM, Rivett JPH, Jones S, Thomas TH, Jalebi MA, Friend RH, Linnolahti M, Bochmann M, Credgington D. 2017. High-performance light-emitting diodes based on carbene-metal-amides. SCIENCE 356 6334: 159-163. 2017
• Linking ReI and PtII Chromophores with Aminopyridines: A Simple Route to Achieve a Complicated Photophysical Behavior Kisel KS, Melnikov AS, Grachova EV, Hirva P, Tunik SP, Koshevoy IO. 2017. Linking ReI and PtII Chromophores with Aminopyridines: A Simple Route to Achieve a Complicated Photophysical Behavior. Chemistry - A European Journal 23 47: 11301-11311. 2017
• Persistence of oxidation state III of gold in thione coordination Jääskeläinen Sirpa, Koskinen Laura, Kultamaa Matti, Haukka Matti, Hirva Pipsa. 2017. Persistence of oxidation state III of gold in thione coordination. Solid State Sciences 67: 37-45. 2017
• Polyethylenimines : multidentate Electron Donors for Ziegler-Natta Catalysts Nissinen Ville H, Linnolahti Mikko, Bazhenov Andrey S, Pakkanen Tuula T, Pakkanen Tapani A, Denifl Peter, Leinonen Timo, Jayaratne Kumudini, Pakkanen Anneli. 2017. Polyethylenimines : multidentate Electron Donors for Ziegler-Natta Catalysts. Journal of Physical Chemistry C 121 42: 23413-23421. 2017
• Precise micropatterning of silver nanoparticles on plastic substrates Ammosova Lena, Jiang Yu, Suvanto Mika, Pakkanen Tapani A. 2017. Precise micropatterning of silver nanoparticles on plastic substrates. Applied Surface Science 401: 353-361. 2017
• Silver nanoparticle deposition on inverse opal SiO2 films embedded in protective polypropylene micropits for SERS applications Ammosova Lena, Ankudze Bright, Philip Anish, Jiang Yu, Pakkanen Tuula T, Pakkanen Tapani A. 2017. Silver nanoparticle deposition on inverse opal SiO2 films embedded in protective polypropylene micropits for SERS applications. Journal of Micromechanics and Microengineering 2018; 28 1: 015009. 2017
• Adjustable coordination of a hybrid phosphine-phosphine oxide ligand in luminescent Cu, Ag and Au complexes Dau Thuy Minh, Asamoah Benjamin Darko, Belyaev Andrey, Chakkaradhari Gomathy, Hirva Pipsa, Jänis Janne, Grachova Elena V, Tunik Sergey P, Koshevoy Igor O. 2016. Adjustable coordination of a hybrid phosphine-phosphine oxide ligand in luminescent Cu, Ag and Au complexes DALTON TRANSACTIONS 45: 14160-14173. 2016
• Dihalogens as Halogen Bond Donors Haukka Matti, Hirva Pipsa, Rissanen Kari. 2016. Dihalogens as Halogen Bond Donors. In: Maharramov Abel M, Mahmudov Kamran T, Kopylovich Maximilian N, Pombeiro Armando JL (ed.) Non-covalent Interactions in the Synthesis and Design of New Compounds. John wiley & sons. s. 187-198. 2016
• Fine-tuning halogen bonding properties of diiodine through halogen-halogen charge transfer -extended [Ru(2,2 '-bipyridine)(CO)(2)X-2]center dot I-2 systems (X = Cl, Br, I) Ding Xin, Tuikka Matti J, Hirva Pipsa, Kukushkin Vadim Yu, Novikov Alexander S, Haukka Matti. 2016. Fine-tuning halogen bonding properties of diiodine through halogen-halogen charge transfer -extended [Ru(2,2 '-bipyridine)(CO)(2)X-2]center dot I-2 systems (X = Cl, Br, I). CRYSTENGCOMM 18 11: 1987-1995. 2016
• Highly photoluminescent copper carbene complexes based on prompt rather than delayed fluorescence Romanov Alexander S, Di Dawei, Yang Le, Fernandez-Cestau Julio, Becker Ciaran R, James Charlotte E, Zhu Bonan, Linnolahti Mikko, Credgington Dan, Bochmann Manfred. 2016. Highly photoluminescent copper carbene complexes based on prompt rather than delayed fluorescence. CHEMICAL COMMUNICATIONS 52 38: 6379-6382. 2016
• Influence of layer charge and charge location on the swelling pressure of dioctahedral smectites Sun Linlin, Chian Ye, Lavikainen Lasse P, Hirvi Janne T, Kasa Seppo, Pakkanen Tapani A. 2016. Influence of layer charge and charge location on the swelling pressure of dioctahedral smectites. CHEMICAL PHYSICS 473: 40-45. 2016
• Interaction of octahedral Mg(II) and tetrahedral Al(III) substitutions in aluminium-rich dioctahedral smectites Lavikainen Lasse P, Hirvi Janne T, Kasa Seppo, Pakkanen Tapani A. 2016. Interaction of octahedral Mg(II) and tetrahedral Al(III) substitutions in aluminium-rich dioctahedral smectites. Theoretical Chemistry Accounts 135 4: 1-6. 2016
• Methoxymagnesium Chloride - Structure and Interaction with Electron Donors: Experimental and Computational Study Nissinen Ville H, Linnolahti Mikko, Pakkanen Tuula T. 2016. Methoxymagnesium Chloride - Structure and Interaction with Electron Donors: Experimental and Computational Study. JOURNAL OF PHYSICAL CHEMISTRY. C 120 38: 21505-21511. 2016
• Pyrazole and Pyrazolate as Ligands in the Synthesis and Stabilization of New Palladium(II) and (III) Compounds Estevan Francisco, Hirva Pipsa, Ofori Albert, Sanaú Mercedes, Špec Tanja, Úbeda MaAngeles. 2016. Pyrazole and Pyrazolate as Ligands in the Synthesis and Stabilization of New Palladium(II) and (III) Compounds. INORGANIC CHEMISTRY 55 5: 2101-2113. 2016
• Quantitative structure-property relationships in propene polymerization by zirconocenes with a rac-SiMe2[Ind]2 based ligand framework Kuklin Mikhail S, Virkkunen Ville, Castro Pascal M, Izmer Vyatcheslav V, Kononovich Dmitry S, Voskoboynikov Alexander Z, Linnolahti Mikko. 2016. Quantitative structure-property relationships in propene polymerization by zirconocenes with a rac-SiMe2[Ind]2 based ligand framework. JOURNAL OF MOLECULAR CATALYSIS A: CHEMICAL 412: 39-46. 2016
• Solid-State and Solution Metallophilic Aggregation of a Cationic [Pt(NCN)L]+ Cyclometalated Complex Sivchik Vasily V, Grachova Elena V, Melnikov Alexei S, Smirnov Sergey N, Ivanov Alexander Yu, Hirva Pipsa, Tunik Sergey P, Koshevoy Igor O. 2016. Solid-State and Solution Metallophilic Aggregation of a Cationic [Pt(NCN)L]+ Cyclometalated Complex. INORGANIC CHEMISTRY 55 7: 3351-3363. 2016
• The initiation mechanism of butadiene polymerization in aliphatic hydrocarbons: a full mechanistic approach Lühmann Nicole, Niu Aizhen, Allgaier Jürgen, Stellbrink Jörg, Zorn Reiner, Linnolahti Mikko, Willbold Sabine, Koenig Bernd W, Grillo Isabelle, Richter Dieter, Fetters Lewis J. 2016. The initiation mechanism of butadiene polymerization in aliphatic hydrocarbons: a full mechanistic approach. MACROMOLECULES 49 15: 5397-5406. 2016
• Versatile Coordination Modes in Silver-Imidazolecarbaldehyde Oxime Complexes: Structural and Computational Analysis Ofori Albert, Suvanto Sonja, Jääskeläinen Sirpa, Koskinen Laura, Koshevoy Igor O, Hirva Pipsa. 2016. Versatile Coordination Modes in Silver-Imidazolecarbaldehyde Oxime Complexes: Structural and Computational Analysis. CRYSTAL CROWTH & DESIGN 16 1: 255-264. 2016
• A computational study of adhesion between rubber and metal sulfides at rubber-brass interface Ling Chian Ye, Hirvi Janne T, Suvanto Mika, Bazhenov Andrey S, Ajoviita Tommi, Markkula Katriina, Pakkanen Tapani A. 2015. A computational study of adhesion between rubber and metal sulfides at rubber-brass interface. CHEMICAL PHYSICS 453-454: 7-12. 2015
• Benzoato and Thiobenzoato Ligands in the Synthesis of Dinuclear Palladium(III) and -(II) Compounds: Stability and Catalytic Applications Estevan Francisco, Ibáñez Susana, Ofori Albert, Hirva Pipsa, Sanaú Mercedes, Úbeda Ma Angeles. 2015. Benzoato and Thiobenzoato Ligands in the Synthesis of Dinuclear Palladium(III) and -(II) Compounds: Stability and Catalytic Applications. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY 17: 2822-2832. 2015
• Controlling the Microstructure of Isotactic Polypropene by C2-Symmetric Zirconocene Polymerization Catalysts: Influence of Alkyl Substituents on Regio- and Stereocontrol Kuklin Mikhail S, Virkkunen Ville, Castro Pascal M, Resconi Luigi, Linnolahti Mikko. 2015. Controlling the Microstructure of Isotactic Polypropene by C2-Symmetric Zirconocene Polymerization Catalysts: Influence of Alkyl Substituents on Regio- and Stereocontrol. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY 2015 26: 4420-4428. 2015
• Durable and mass producible polymer surface structures with different combinations of micro-micro hierarchy Jiang Yu, Suvanto Mika, PakkanenTapani A.. 2015. Durable and mass producible polymer surface structures with different combinations of micro-micro hierarchy. Journal of Micromechanics and Microengineering 26 1: 015009-015017. 2015
• Effect of Ligand Structure on Olefin Polymerization by a Metallocene/Borate Catalyst: A Computational Study Laine Anniina, Coussens Betty B, Hirvi Janne T, Berthoud Alexandra, Friederichs Nic, Severn John R, Linnolahti Mikko. 2015. Effect of Ligand Structure on Olefin Polymerization by a Metallocene/Borate Catalyst: A Computational Study. ORGANOMETALLICS 34 11: 2415-2421. 2015
• Estimation of Montmorillonite Swelling Pressure: A Molecular Dynamics Approach Sun Linlin, Hirvi Janne T., Schatz Timothy, Kasa Seppo, Pakkanen Tapani A.. 2015. Estimation of Montmorillonite Swelling Pressure: A Molecular Dynamics Approach. JOURNAL OF PHYSICAL CHEMISTRY. C 119 34: 19863-19868. 2015
• Halogen bonds with coordinative nature: halogen bonding in a S-I+-S iodonium complex Koskinen L, Hirva P, Kalenius E, Jääskeläinen S, Rissanen K, Haukka M. 2015. Halogen bonds with coordinative nature: halogen bonding in a S-I+-S iodonium complex. CRYSTENGCOMM 17 6: 1231-1236. 2015
• Mass Spectrometric Characterization of Methylaluminoxane-Activated Metallocene Complexes Trefz Tyler K, Henderson Matthew A, Linnolahti Mikko, Collins Scott, McIndoe J Scott. 2015. Mass Spectrometric Characterization of Methylaluminoxane-Activated Metallocene Complexes. Chemistry - A European Journal 21 7: 2980-2991. 2015
• Modification and Applications of Micro-structured Polymer Surfaces Jiang Yu. 2015. Modification and Applications of Micro-structured Polymer Surfaces. Itä-Suomen yliopisto. Dissertations. Department of Chemistry. University of Eastern Finland 129. 2015
• Modification of the supramolecular structure of [(thione)IY] (Y = Cl, Br) systems by cooperation of strong halogen bonds and hydrogen bonds Koskinen L, Hirva P, Hasu A, Jääskeläinen S, Koivistoinen J, Pettersson M, Haukka M. 2015. Modification of the supramolecular structure of [(thione)IY] (Y = Cl, Br) systems by cooperation of strong halogen bonds and hydrogen bonds. CRYSTENGCOMM 17 13: 2718-2727. 2015
• Molecular dynamics study of montmorillonite crystalline swelling: Roles of interlayer cation species and water content Sun Linlin, Tanskanen Jukka T, Hirvi Janne T, Kasa Seppo, Schatz Timothy, Pakkanen Tapani A. 2015. Molecular dynamics study of montmorillonite crystalline swelling: Roles of interlayer cation species and water content. CHEMICAL PHYSICS 455: 23-31. 2015
• Selective surface modification on lubricant retention Jiang Yu, Suvanto Mika, Pakkanen Tapani A. 2015. Selective surface modification on lubricant retention. Surface Review and Letters 23 -: 1550097. 2015
• Selective three-dimensional hydrophilization of microstructured polymer surfaces through confined photocatalytic oxidation Ammosova Lena, Jiang Yu, Suvanto Mika, Pakkanen Tapani A. 2015. Selective three-dimensional hydrophilization of microstructured polymer surfaces through confined photocatalytic oxidation. Applied Surface Science 329: 58-64. 2015
• Stability of dioctahedral 2:1 phyllosilicate edge structures based on pyrophyllite models Lavikainen Lasse P, Hirvi Janne T, Kasa Seppo, Schatz Timothy, Pakkanen Tapani A. 2015. Stability of dioctahedral 2:1 phyllosilicate edge structures based on pyrophyllite models. Theoretical Chemistry Accounts 134 112: -. 2015
• Stabilization of magnesium dichloride surface defects by mono- and bidentate donors Kuklin Mikhail S, Bazhenov Andrey S, Denifl Peter, Leinonen Timo, Linnolahti Mikko, Pakkanen Tapani A. 2015. Stabilization of magnesium dichloride surface defects by mono- and bidentate donors. SURFACE SCIENCE 635: 5-10. 2015
• Toward Controlling the Metallocene/Methylaluminoxane-Catalyzed Olefin Polymerization Process by a Computational Approach Kuklin Mikhail S, Hirvi Janne T, Bochmann Manfred, Linnolahti Mikko. 2015. Toward Controlling the Metallocene/Methylaluminoxane-Catalyzed Olefin Polymerization Process by a Computational Approach. ORGANOMETALLICS 34 14: 3586-3597. 2015
• Tunable Interaction Strength and Nature of the S···Br Halogen Bonds in [(Thione)Br2] Systems Koskinen Laura, Jääskeläinen Sirpa, Hirva Pipsa, Haukka Matti. 2015. Tunable Interaction Strength and Nature of the S···Br Halogen Bonds in [(Thione)Br2] Systems. CRYSTAL CROWTH & DESIGN 15 3: 1160-1167. 2015
• Weak aurophilic interactions in a series of Au(III) double salts Chernyshev Alexander N., Chernysheva Maria V., Hirva Pipsa, Kukushkin Vadim Yu, Haukka Matti. 2015. Weak aurophilic interactions in a series of Au(III) double salts. DALTON TRANSACTIONS 44 32: 14523-14531. 2015
• Chondrocyte behavior on nanostructured micropillar polypropylene and polystyrene surfaces Prittinen Juha, Jiang Yu, Ylärinne Janne H, Pakkanen Tapani A, Lammi Mikko J, Qu Chengjuan. 2014. Chondrocyte behavior on nanostructured micropillar polypropylene and polystyrene surfaces. MATERIALS SCIENCE AND ENGINEERING C 43: 424-431. 2014
• Formation of octameric methylaluminoxanes by hydrolysis of trimethylaluminum and the mechanisms of catalyst activation in single-site alpha-olefin polymerization catalysis Hirvi JT, Bochmann M, Severn JR, Linnolahti M. 2014. Formation of octameric methylaluminoxanes by hydrolysis of trimethylaluminum and the mechanisms of catalyst activation in single-site alpha-olefin polymerization catalysis. CHEMPHYSCHEM 15 13: 2732-2742. 2014
• Further orthometalated dinuclear palladium(III) compounds with bridging N, S-donor ligands Ibanez S, Vrecko DN, Estevan F, Hirva P, Sanau M, Ubeda MA. 2014. Further orthometalated dinuclear palladium(III) compounds with bridging N, S-donor ligands. DALTON TRANSACTIONS 43 7: 2961-2970. 2014
• Inter- and intramolecular non-covalent interactions in 1-methylimidazole-2-carbaldehyde complexes of copper, silver, and gold Koskinen L, Jääskeläinen S, Hirva P, Haukka M. 2014. Inter- and intramolecular non-covalent interactions in 1-methylimidazole-2-carbaldehyde complexes of copper, silver, and gold. Solid State Sciences 35: 81-87. 2014
• Modeling coadsorption of titanium tetrachloride and bidentate electron donors on magnesium dichloride support surfaces Bazhenov AS, Denifl P, Leinonen T, Pakkanen A, Linnolahti M, Pakanen TA. 2014. Modeling coadsorption of titanium tetrachloride and bidentate electron donors on magnesium dichloride support surfaces. JOURNAL OF PHYSICAL CHEMISTRY. C 118 48: 27878-27883. 2014
• Modeling the stabilization of surface defects by donors in Ziegler-Natta catalyst support Bazhenov Andrey, Linnolahti Mikko, Pakkanen Tapani A, Denifl Peter, Leinonen Timo. 2014. Modeling the stabilization of surface defects by donors in Ziegler-Natta catalyst support. JOURNAL OF PHYSICAL CHEMISTRY. C 118 9: 4791-4796. 2014
• Molecular dynamic simulations of anisotropic wetting and embedding on functionalized polypropylene surfaces Jiang Yu, Hirvi Janne T, Suvanto Mika, Pakkanen Tapani A. 2014. Molecular dynamic simulations of anisotropic wetting and embedding on functionalized polypropylene surfaces. CHEMICAL PHYSICS 429 31: 44-50. 2014
• Role of C-H...Au and aurophilic supramolecular interactions in gold-thione complexes Koskinen L, Jääskeläinen S, Kalenius E, Hirva P, Haukka M. 2014. Role of C-H...Au and aurophilic supramolecular interactions in gold-thione complexes. CRYSTAL CROWTH & DESIGN 14: 1989-1997. 2014
• Triazenides as suitable ligands in the synthesis of palladium compounds in three different oxidation states: I, II, and III Ibanez S, Oresmaa L, Estevan F, Hirva P, Sanau M, Ubeda MA. 2014. Triazenides as suitable ligands in the synthesis of palladium compounds in three different oxidation states: I, II, and III. ORGANOMETALLICS 33 19: 5378-5391. 2014
• Neutral one-dimensional metal chains consisting of alternating anionic and cationic rhodium complexes Laurila E, Oresmaa L, Hassinen J, Hirva, P, Haukka M. 2013. Neutral one-dimensional metal chains consisting of alternating anionic and cationic rhodium complexes. DALTON TRANSACTIONS 42: 395-398. 2013
• Potential anticancer heterometallic Fe-Au and Fe-Pd agents: initial mechanistic Insights Lease N, Vasilevski V, Carreira M, de Almeida A, Sanau M, Hirva P, Casini A, Contel M. 2013. Potential anticancer heterometallic Fe-Au and Fe-Pd agents: initial mechanistic Insights. JOURNAL OF MEDICINAL CHEMISTRY 56: 5806-5818. 2013
• Probing the structure of methylalumoxane (MAO) by a combined chemical, spectroscopic, neutron scattering, and computational approach Ghiotto F, Pateraki C, Tanskanen J, Severn JR, Luehmann N, Kusmin A, Stellbrink J, Linnolahti M, Bochmann, M. 2013. Probing the structure of methylalumoxane (MAO) by a combined chemical, spectroscopic, neutron scattering, and computational approach. ORGANOMETALLICS 32: 3354-3362. 2013
• Screening the thermodynamics of trimethylaluminum-hydrolysis products and their co-catalytic performance in olefin-polymerization catalysis Linnolahti M, Laine, A, Pakkanen TA. 2013. Screening the thermodynamics of trimethylaluminum-hydrolysis products and their co-catalytic performance in olefin-polymerization catalysis. Chemistry - A European Journal 19: 7133-7142. 2013
• The geometry of the silver 1,1 '-dibenzyl-2,2 '-biimidazole complexes Laurila E, Oresmaa L, Kalenius E, Hirva P, Haukka M. 2013. The geometry of the silver 1,1 '-dibenzyl-2,2 '-biimidazole complexes. POLYHEDRON 52: 1231-1238. 2013
• Alkylation and activation of metallocene polymerization catalysts by reactions with trimethylaluminum: A computational study Laine A, Linnolahti M, Pakkanen TA. 2012. Alkylation and activation of metallocene polymerization catalysts by reactions with trimethylaluminum: A computational study. JOURNAL OF ORGANOMETALLLIC CHEMISTRY 716: 79-85. 2012
• Dinuclear palladium(II) and -(III) compounds with O,O-chelating ligands. Room-temperature direct 2‑ phenylation of 1‑ methylindole Ibanez, S; Estevan, F; Hirva, P; Sanau, M; Ubeda, MA. 2012. Dinuclear palladium(II) and -(III) compounds with O,O-chelating ligands. Room-temperature direct 2‑phenylation of 1‑methylindole. ORGANOMETALLICS 31: 8098-8108. 2012
• Fabrication of binary polymer surfaces: selective embedment of polystyrene and poly(epsilon-caprolactone) onto polypropylene surface structures Jiang, Y; Suvanto, M; Pakkanen, TA. 2012. Fabrication of binary polymer surfaces: selective embedment of polystyrene and poly(epsilon-caprolactone) onto polypropylene surface structures. JOURNAL OF MATERIALS CHEMISTRY 22: 22983-22988. 2012
• Metal-metal interactions in linear tri-, penta-, hepta-, and nona-nuclear ruthenium string complexes Niskanen, M; Hirva, P; Haukka, M. 2012. Metal-metal interactions in linear tri-, penta-, hepta-, and nona-nuclear ruthenium string complexes. JOURNAL OF MOLECULAR MODELING 18: 1961-1968. 2012
• Metallophilic interactions in stacked dinuclear rhodium 2,2′ -biimidazole carbonyl complexes Laurila, A; Tatikonda, R; Oresmaa, L; Hirva, P; Haukka, M. 2012. Metallophilic interactions in stacked dinuclear rhodium 2,2′-biimidazole carbonyl complexes. CRYSTENGCOMM 14: 8401-8408. 2012
• Methane combustion activity of Pd-PdOx-Pt/Al2O3 catalyst: the role of platinum promoter Kinnunen, NM; Hirvi, JT; Suvanto M: Pakkanen, TA;. 2012. Methane combustion activity of Pd-PdOx-Pt/Al2O3 catalyst: the role of platinum promoter. JOURNAL OF MOLECULAR CATALYSIS A: CHEMICAL 356: 20-28. 2012
• Micro-micro hierarchy replacing micro-nano hierarchy: a precisely controlled way to produce wear-resistant superhydrophobic polymer surfaces Huovinen, E; Hirvi, J; Suvanto, M; Pakkanen, TA. 2012. Micro-micro hierarchy replacing micro-nano hierarchy: a precisely controlled way to produce wear-resistant superhydrophobic polymer surfaces. LANGMUIR 28: 14747-14755. 2012
• Modeling of substitutional defects in magnesium dichloride polymerization catalyst support Bazhenov, A; Linnolahti, M; Karttunen, AJ; Pakkanen, TA; Denifl, P; Leinonen, T. 2012. Modeling of substitutional defects in magnesium dichloride polymerization catalyst support. The Journal of Physical Chemistry C 116: 7957-7961. 2012
• Promoter effect of BaO on CO oxidation on PdO surfaces Hirvi J; Kallinen K; Kinnunen, T-JJ; Suvanto M; Pakkanen, TA. 2012. Promoter effect of BaO on CO oxidation on PdO surfaces. JOURNAL OF CHEMICAL PHYSICS (NEW YORK) 136: 084704. 2012
• Structural characteristics of graphane-Type C and BN nanostructures by periodic local MP2 approach Tanskanen JT, Maschio L, Karttunen AJ, Linnolahti M, Pakkanen TA. 2012. Structural characteristics of graphane-Type C and BN nanostructures by periodic local MP2 approach. CHEMPHYSCHEM 13: 2361-2367. 2012
• Complex formation and characterization of MgCl2/2-(2-ethylhexyloxy)ethanol adduct Rönkkö, H.L., Knuuttila, H., Linnolahti, M., Haukka, M., Pakkanen, T.T., Denifl, P., Leinonen, T.. 2011. Complex formation and characterization of MgCl2/2-(2-ethylhexyloxy)ethanol adduct INORGANICA CHIMICA ACTA 371: 124-129. 2011
• Concerted Halogen and Hydrogen Bonding in RuI2(H2dcbpy)(CO)2]***I2***(CH3OH)***I2***[RuI2(H2dcbpy)(CO)2] Tuikka, M., Niskanen, M., Hirva, P., Rissanen, K., Valkonen, A., and Haukka, M.. 2011. Concerted Halogen and Hydrogen Bonding in RuI2(H2dcbpy)(CO)2]***I2***(CH3OH)***I2***[RuI2(H2dcbpy)(CO)2] CHEMICAL COMMUNICATIONS 47: 3427-3429. 2011
• Dinuclear ortho-metalated palladium(II) compounds with N,N- and N,O-donor bridging ligands. Synthesis of new palladium(III) complexes Penno, D., Estevan, F., Fernandez, E., Hirva, P., Lahuerta, P., Sanaú, M. & Ubeda, M.A. 2011. Dinuclear ortho-metalated palladium(II) compounds with N,N- and N,O-donor bridging ligands. Synthesis of new palladium(III) complexes ORGANOMETALLICS 30: 2083-2094. 2011
• Elemental Reactions in Copolymerization of a-Olefins by Bis(cyclopentadienyl) Zirconocene and Hafnocene: Effects oft he Metal as a Function oft he Monomer and the End Chain Laine,A., Linnolahti, M., Pakkanen, T.A., Severn, J.R., Kokko, E., Pakkanen, A. 2011. Elemental Reactions in Copolymerization of a-Olefins by Bis(cyclopentadienyl) Zirconocene and Hafnocene: Effects oft he Metal as a Function oft he Monomer and the End Chain ORGANOMETALLICS 30: 1350-1358. 2011
• Halogen Bonding - a Key Step in Charge Recombination of the Dye-sensitized Solar Cell Tuikka, M., Hirva, P., Rissanen, K., Korppi-Tommola, J., and Haukka, M.. 2011. Halogen Bonding - a Key Step in Charge Recombination of the Dye-sensitized Solar Cell CHEMICAL COMMUNICATIONS 47: 4499-4501. 2011
• Mechanical properties and Low Elastic Anisotropy of Semiconducting Group 14 Clathrate Frameworks Karttunen, A. J.; Härkönen V. J.; Linnolahti, M.; Pakkanen, T. A.. 2011. Mechanical properties and Low Elastic Anisotropy of Semiconducting Group 14 Clathrate Frameworks JOURNAL OF PHYSICAL CHEMISTRY. C 115: 19925-19930. 2011
• Microstructure Control of Magnesium Dichloride Crystallites by Electron Donors: The Effect of Methanol Turunen, A., Karttunen, V., Linnolahti, M., Denifl, P. and Pakkanen, T.A.,. 2011. Microstructure Control of Magnesium Dichloride Crystallites by Electron Donors: The Effect of Methanol. JOURNAL OF MOLECULAR CATALYSIS A: CHEMICAL 334: 103-107. 2011
• Procedure to tailor activity of methane combustion catalyst: relation between Pd/PdOx active sites and methane oxidation activity Kinnunen, N.M., Hirvi, J.T., Venäläinen, T., Suvanto, M., and Pakkanen, T.A. 2011. Procedure to tailor activity of methane combustion catalyst: relation between Pd/PdOx active sites and methane oxidation activity Applied Catalysis A. General 397: 54-61. 2011
• Role of the Interface between Pd and PdO in Methane Dissociation Kinnunen, N.M., Hirvi, J.T., Suvanto, M., and Pakkanen, T.A.,. 2011. Role of the Interface between Pd and PdO in Methane Dissociation JOURNAL OF PHYSICAL CHEMISTRY. C 115: 19197-19202. 2011
• Structural Principles of Semiconducting Group 14 Clathrate Frameworks Karttunen, A. J.; Fässler, T. F.; Linnolahti, M.; Pakkanen, T. A.. 2011. Structural Principles of Semiconducting Group 14 Clathrate Frameworks INORGANIC CHEMISTRY 50: 1733-1742. 2011
• Structural and Electronic Trends among Group 15 Polyhedral Fullerenes Karttunen, A. J.; Linnolahti, M.; Pakkanen, T. A.. 2011. Structural and Electronic Trends among Group 15 Polyhedral Fullerenes Theoretical Chemistry Accounts 129: 412-422. 2011
• CO oxidation on PdO surfaces Janne T. Hirvi, Toni-Jani J. Kinnunen, Mika Suvanto, Tapani A. Pakkanen and Jens K. Nørskov. 2010. CO oxidation on PdO surfaces JOURNAL OF CHEMICAL PHYSICS (NEW YORK) 133: 084704/1-084704/6. 2010
• Comparative Theoretical Study on Homopolymerization of α -Olefins by Bis(cyclopentadienyl) Zirconocene and Hafnocene: Elemental Propagation and Termination Reactions between Monomers and Metals Anniina Laine, Mikko Linnolahti¿ Tapani A. Pakkanen, John R. Severn, Esa Kokko and Anneli Pakkanen. 2010. Comparative Theoretical Study on Homopolymerization of α-Olefins by Bis(cyclopentadienyl) Zirconocene and Hafnocene: Elemental Propagation and Termination Reactions between Monomers and Metals. ORGANOMETALLICS 29 7: 1541-1550. 2010
• Effect of Different Anchoring Groups on the Adsorption of Photoactive Compounds on the Anatase (101) Surface Pipsa Hirva and Matti Haukka. 2010. Effect of Different Anchoring Groups on the Adsorption of Photoactive Compounds on the Anatase (101) Surface LANGMUIR 23 22: 17075-17081. 2010
• Fragmentation Pathways of [MX2(CO)2(dcbpy)] (M = Ru, Os X = Cl, Br, I dcbpy = 2,2′ -bipyridine-4,4′ -dicarboxylic acid) Complexes Janne Jänis, Minna Jakonen, Larisa Oresmaa, Pipsa Hirva, Elina Laurila, Liubov Vlasova, Pirjo Vainiotalo and Matti Haukka. 2010. Fragmentation Pathways of [MX2(CO)2(dcbpy)] (M = Ru, Os; X = Cl, Br, I; dcbpy = 2,2′-bipyridine-4,4′-dicarboxylic acid) Complexes. ORGANOMETALLICS 29 5: 1070-1078. 2010
• Metal-Metal Interactions in Stacked Mononuclear and Dinuclear Rhodium 2,2¿-biimidazole Carbonyl Complexes Laurila, E., Oresmaa, L., Niskanen, M., Hirva, P. & Haukka, M. 2010. Metal-Metal Interactions in Stacked Mononuclear and Dinuclear Rhodium 2,2¿-biimidazole Carbonyl Complexes. CRYSTAL CROWTH & DESIGN 10 8: 3775-3786. 2010
• Potential cross-linking transition metal complexes (M=Ni, Cu, Zn) in the ligand-modified LNA duplexes Pipsa Hirva, Anne Nielsen, Andrew D. Bond, and Christine J. McKenzie. 2010. Potential cross-linking transition metal complexes (M=Ni, Cu, Zn) in the ligand-modified LNA duplexes. JOURNAL OF PHYSICAL CHEMISTRY. B 114: 11942-11948. 2010
• Rotating benzyl substituent in bis(indenyl)zirconocenes controls the propene polymerization Puranen Arto, Linnolahti Mikko, Piel Tanja, Elo Pertti, Mutikainen Ilpo, Pakkanen Tapani, Löfgren Barbro, Aitola Erkki, Seppälä Jukka, Leskelä Markku, Repo Timo. 2010. Rotating benzyl substituent in bis(indenyl)zirconocenes controls the propene polymerization ORGANOMETALLICS 29 18: 4018-4024. 2010
• The Effect of N-ligands on the Geometry, Bonding, and Electronic Absorption Properties of Ruthenium Carbonyl Chains Niskanen, M., Hirva, P. & Haukka, M.. 2010. The Effect of N-ligands on the Geometry, Bonding, and Electronic Absorption Properties of Ruthenium Carbonyl Chains. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 12: 9777-9782. 2010
• Two-, One-, and Zero-Dimensional Elemental Nanostructures Based on Ge9-Clusters Karttunen, A. J.; Fässler, T. F.; Linnolahti, M.; Pakkanen, T. A.. 2010. Two-, One-, and Zero-Dimensional Elemental Nanostructures Based on Ge9-Clusters. CHEMPHYSCHEM 11: 1944-1950. 2010
• Computational DFT study of ruthenium tetracarbonyl polymer Niskanen, M., Hirva, P. & Haukka, M.. 2009. Computational DFT study of ruthenium tetracarbonyl polymer. J. Chem. Theory Comput. 5: 1084-1090. 2009
• Dirhodium(II) Compounds with Bridging Thienyl Phosphines: Studies on Reversible P,C/P,S Coordination Lloret, J., Estevan, F., Lahuerta, P., Hirva, P., Pérez-Prieto, J. & Sanaú, M.. 2009. Dirhodium(II) Compounds with Bridging Thienyl Phosphines: Studies on Reversible P,C/P,S Coordination. Chem. Eur. J. 15: 7706-7716. 2009
• Hydrogenated monolayer sheets of group 13¿15 binary compounds: Structural and electronic characteristics Tanskanen, Jukka T.; Linnolahti, Mikko; Karttunen, Antti J.; Pakkanen, Tapani A.. 2009. Hydrogenated monolayer sheets of group 13¿15 binary compounds: Structural and electronic characteristics. Journal of Physical Chemistry C 113: 229-234. 2009
• Negative ion electrospray ionization mass spectrometry and computational studies on substituted 7-hydroxycoumarins Timonen, J., Aulaskari, P., Hirva, P. & Vainiotalo, P.. 2009. Negative ion electrospray ionization mass spectrometry and computational studies on substituted 7-hydroxycoumarins. Eur. J. Mass Spectrom. 15: 595-603. 2009
• Structural and electronic trends among group 15 elemental nanotubes Karttunen, Antti J.; Tanskanen, Jukka T.; Linnolahti, Mikko; Pakkanen, Tapani A.. 2009. Structural and electronic trends among group 15 elemental nanotubes. Journal of Physical Chemistry C 113: 12220-12224. 2009
• Structural trends among nanotubes of group 13-15 binary hydrides Tanskanen, Jukka T.; Linnolahti, Mikko; Karttunen, Antti J.; Pakkanen, Tapani A.. 2009. Structural trends among nanotubes of group 13-15 binary hydrides. Journal of Physical Chemistry C 113: 10065-10069. 2009
• Synthesis and structures of the dinuclear tin(II) complexes [Sn(m-C(R)X(Z)NSiMe3)]2 [R = Ph, X(Z) = CPh: R = SiMe3, X(Z) = PPh2] and of related compounds Hitchcock, Peter B.; Lappert, Michael F.; Linnolahti, Mikko; Severn, John R.; Uiterweerd, Patrick G. H.; Wang; Zhong-X.. 2009. Synthesis and structures of the dinuclear tin(II) complexes [Sn(m-C(R)X(Z)NSiMe3)]2 [R = Ph, X(Z) = CPh; R = SiMe3, X(Z) = PPh2] and of related compounds. Journal of Organometallic Chemistry 694: 3487-3499. 2009
• Synthesis and structures of the transition metal(II) β -diketiminates [ML2] (M = Mn, Fe, Ni, Cu, Pd), [ML¿2] (M = Ni, Cu) and [M(η 3-C3H5)L] (M = Ni, Pd) L or L¿ = [(N(SiMe3 or H)C(Ph))2CH] Hitchcock, Peter B.; Lappert, Michael F.; Linnolahti, Mikko; Sablong, Rafaël, Severn, John R.. 2009. Synthesis and structures of the transition metal(II) β-diketiminates [ML2] (M = Mn, Fe, Ni, Cu, Pd), [ML¿2] (M = Ni, Cu) and [M(η3-C3H5)L] (M = Ni, Pd); L or L¿ = [(N(SiMe3 or H)C(Ph))2CH]. Journal of Organometallic Chemistry 694: 667-676. 2009
• Computational models for the shuttling motion of the macrocycle in rotaxane-based molecular switches Pipsa Hirva, Matti haukka, Tapani A. Pakkanen. 2008. Computational models for the shuttling motion of the macrocycle in rotaxane-based molecular switches. J Mol Model 14: 879-886. 2008
• DFT Tests for Group 8 Transition Metal Carbonyl Complexes¿ Hirva, P., Haukka, M., Jakonen, M., and Moreno, M.A.. 2008. DFT Tests for Group 8 Transition Metal Carbonyl Complexes¿. J Mol Model 14: 171-181. 2008
• Formation of Nanotubular Methylaluminoxanes and the Nature of the Active Species in Single-Site alpha-Olefin Polymerization Catalysts Mikko Linnolahti, John R. Severn, and Tapani A. Pakkanen. 2008. Formation of Nanotubular Methylaluminoxanes and the Nature of the Active Species in Single-Site alpha-Olefin Polymerization Catalysts. Angew. Chem. Int. Edit. 47: 9279-9283. 2008
• Friction and a tribochemical reaction between ice and hexagonal boron nitride: a theoretical study Jussi O. Koskilinna, Mikko Linnolahti, Tapani A. Pakkanen. 2008. Friction and a tribochemical reaction between ice and hexagonal boron nitride: a theoretical study Tribol Letters 29: 163-167. 2008
• From Fulleranes and Icosahedral Diamondoids to Polyicosahedral Nanowires: Structural, Electronic and Mechanical Characteristics Jukka T. Tanskanen, Mikko Linnolahti, Antti J. Karttunen, and Tapani A. Pakkanen. 2008. From Fulleranes and Icosahedral Diamondoids to Polyicosahedral Nanowires: Structural, Electronic and Mechanical Characteristics J. Phys. Chem. C 112: 11122-11129. 2008
• Icosahedral Au72: a predicted chiral and spherically aromatic golden fullerene Antti J. Karttunen, Mikko Linnolahti, Tapani A. Pakkanen and Pekka Pyykkö. 2008. Icosahedral Au72: a predicted chiral and spherically aromatic golden fullerene. Chem. Commun. 465-467: 465-467. 2008
• Influence of the ligand structure of hafnocene polymerization catalysts: A theoretical study on chain termination in ethane polymerization Virve A. Karttunen, Mikko Linnolahti, Tapani A. Pakkanen, John R. Severn, Esa Kokko, Janne Maaranen, Päivi Pitkänen, Anneli Pakkanen. 2008. Influence of the ligand structure of hafnocene polymerization catalysts: A theoretical study on chain termination in ethane polymerization. Journal of Organometallic Chemistry 693: 3915-3922. 2008
• Influence of the ligand structure of hafnocene polymerization catalysts: A theoretical study on ethene insertion and chain propagation Virve A. Karttunen, Mikko Linnolahti, Tapani A. Pakkanen, John R. Severn, Esa Kokko, Janne Maaranen and Päivi Pitkänen. 2008. Influence of the ligand structure of hafnocene polymerization catalysts: A theoretical study on ethene insertion and chain propagation. Organometallics 27: 3390-3398. 2008
• Molekyylimallituksen mahdollisuudet teollisen tuotekehityksen tukena Molekyylimallituksen mahdollisuudet teollisen tuotekehityksen tukena. Mikko Linnolahti, Antti Karttunen. 2008 2008
• Nanodroplet impact and sliding on structured polymer surfaces Hirvi, J. T.; Pakkanen, T. A.. 2008. Nanodroplet impact and sliding on structured polymer surfaces. Surf. Sci. 602: 1810-1818. 2008
• Structural Characteristics of Hydrogenated Carbon and Boron Nitride Nanotubes: Impact of H-H Interactions Jukka T. Tanskanen, Mikko Linnolahti, Antti J. Karttunen, and Tapani A. Pakkanen. 2008. Structural Characteristics of Hydrogenated Carbon and Boron Nitride Nanotubes: Impact of H-H Interactions. ChemPhysChem 9: 2390-2396. 2008
• Structural Characteristics of Perhdrogenated Boron Nitride Fulleranes Antti J. Karttunen, Mikko Linnolahti, and Tapani A. Pakkanen. 2008. Structural Characteristics of Perhdrogenated Boron Nitride Fulleranes. J. Phys. Chem. C 112: 10032-10037. 2008
• Structural and Electronic Characteristics of Diamondoid Analogues of Group 14 Elements Antti J. Karttunen, Mikko Linnolahti, and Tapani A. Pakkanen. 2008. Structural and Electronic Characteristics of Diamondoid Analogues of Group 14 Elements. J. Phys. Chem. C 112: 16324-16330. 2008
• Structural and Electronic Characteristics of Perhydrogenated Boron Nitride Nanotubes Jukka T. Tanskanen, Mikko Linnolahti, Antti J. Karttunen and Tapani A. Pakkanen. 2008. Structural and Electronic Characteristics of Perhydrogenated Boron Nitride Nanotubes. J. Phys. Chem. C 112: 2418-2422. 2008
• Structural principles of polyhedral allotropes of phosphorus Antti J. Karttunen, Mikko Linnolahti, and Tapani A. Pakkanen. 2008. Structural principles of polyhedral allotropes of phosphorus ChemPhysChem 9: 2550-2558. 2008
• The influence of the ligand structure on activation of hafnocene polymerization catalysts: a theoretical study Virve A. Karttunen, Mikko Linnolahti, Anniina Turunen, Tapani A. Pakkanen, John R. Severn, Janne Maaranen, Esa Kokko, Päivi Pitkänen. 2008. The influence of the ligand structure on activation of hafnocene polymerization catalysts: a theoretical study. Journal of Organometallic Chemistry 693: 155-163. 2008
• Wetting of smooth and nanostructured polyethylene and polyvinylchloride surfaces studied by molecular dynamics simulations Hirvi Janne. 2008. Wetting of smooth and nanostructured polyethylene and polyvinylchloride surfaces studied by molecular dynamics simulations. 2008
• An Alternative Synthesis Method for [Os(NN)(CO)2X2] Complexes (NN = 2,2' -bipyridine, 4,4' -dimethyl-2,2' -bipyridine: X=Cl, Br, I). Electrochemical and Photochemical Properties and Behavior. Jakonen M.;Hirva P.;Haukka M.;Chardon-Noblatb S.;Lafolet F.;Chauvin J.;Deronzier A.. 2007. An Alternative Synthesis Method for [Os(NN)(CO)2X2] Complexes (NN = 2,2' -bipyridine, 4,4' -dimethyl-2,2' -bipyridine; X=Cl, Br, I). Electrochemical and Photochemical Properties and Behavior. Dalton Transactions 30: 3314-3324. 2007
• Cages and needles of group 1315 binary hydrides Schaumlöffel Anu;Linnolahti Mikko;Karttunen Antti J.;Pakkanen Tapani A.. 2007. Cages and needles of group 1315 binary hydrides. ChemPhysChem 8 1: 62-63. 2007
• Determination of equilibrium constants and computational interaction energies for adducts of [Rh2(RCOO)4-n(PC)n], (n =0-2) with Lewis bases Hirva P.;Esteban J.;Lloret J.;Lahuerta P.;Pérez-Prieto J.. 2007. Determination of equilibrium constants and computational interaction energies for adducts of [Rh2(RCOO)4-n(PC)n], (n =0-2) with Lewis bases. Inorganic Chemistry 46: 2619-2626. 2007
• Enhanced hydrophobicity of rough polymer surfaces Hirvi J;Pakkanen T.A. 2007. Enhanced hydrophobicity of rough polymer surfaces. J. Phys. Chem. B 111: 3336-3341. 2007
• Friction paths for cubic boron nitride: An ab initio study Koskilinna Jussi O.;Linnolahti Mikko;Pakkanen Tapani A.. 2007. Friction paths for cubic boron nitride: An ab initio study. Tribology Letters 27: 145-154. 2007
• Geometry prediction of hafnocenes by quantum chemical methods Karttunen Virve A.;Linnolahti Mikko;Pakkanen Tapani A.;Maaranen Janne;Pitkänen Päivi. 2007. Geometry prediction of hafnocenes by quantum chemical methods Theoretical Chemistry Accounts 118: 899-913. 2007
• Icosahedral and ring-shaped allotropes of arsenic Karttunen Antti J.;Linnolahti Mikko;Pakkanen Tapani A.. 2007. Icosahedral and ring-shaped allotropes of arsenic. ChemPhysChem 8: 2373-2378. 2007
• Icosahedral and ring-shaped allotropes of phosphorus Karttunen Antti J.;Linnolahti Mikko;Pakkanen Tapani A.. 2007. Icosahedral and ring-shaped allotropes of phosphorus. Chemistry - A European Journal 13: 5232-5237. 2007
• Icosahedral polygermane and polystannane nanostructures Karttunen Antti J.;Linnolahti Mikko;Pakkanen Tapani A.. 2007. Icosahedral polygermane and polystannane nanostructures. Journal of Physical Chemistry C 111 17: 6318-6320. 2007
• Icosahedral polysilane nanostructures Karttunen Antti J.;Linnolahti Mikko;Pakkanen Tapani A.. 2007. Icosahedral polysilane nanostructures. Journal of Physical Chemistry C 111 6: 2545-2547. 2007
• Molecules That Could Be Linnolahti Mikko. 2007. Molecules That Could Be. Chemical and Engineering News 85: 17-22. 2007
• Structural and Electronic Characteristics of Perhydrogenated Carbon Nanotubes Tanskanen Jukka T.;Linnolahti Mikko;Karttunen;Antti J.;Pakkanen Tapani A.. 2007. Structural and Electronic Characteristics of Perhydrogenated Carbon Nanotubes Chemical Physics 340 120-126: 120-126. 2007
• Structural characteristics of hydrocarbon cages: From fulleranes to icosahedral diamondoids Linnolahti Mikko;Karttunen Antti J.;Pakkanen Tapani A.. 2007. Structural characteristics of hydrocarbon cages: From fulleranes to icosahedral diamondoids. Journal of Physical Chemistry C 111: 18118-18126.. 2007
• Surface-Assisted Synthesis and Behavior of Dimetallic Mixed-Metal Complexes [M2Cl2(-Cl)4(CO)6M(L)2] (M = Ru, Os, M= Fe, Co, L = C2H5OH, H2O ). Jakonen M.;Hirva P.;Nivajärvi T.;Kallinen M.;Haukka M.. 2007. Surface-Assisted Synthesis and Behavior of Dimetallic Mixed-Metal Complexes [M2Cl2(-Cl)4(CO)6M(L)2] (M = Ru, Os, M= Fe, Co, L = C2H5OH, H2O ).. Eur. J. Inorg. Chem. 22: 3497-3508. 2007
• Wetting of Nanogrooved Polymer Surfaces Hirvi J;Pakkanen T.A.. 2007. Wetting of Nanogrooved Polymer Surfaces. Langmuir 23: 7724-7729. 2007
• Acid-promoted rearrangement of the metalated thienyl rings in dirhodium (II) complexes with thienyl phosphines as ligands Lloret J.;Estevan F.;Lahuerta P.;Hirva P.;Pérez-Prieto J.;Sanaú M.. 2006. Acid-promoted rearrangement of the metalated thienyl rings in dirhodium (II) complexes with thienyl phosphines as ligands. Organometallics 25: 3156-3165. 2006
• Are Aluminoxanes Nanotubular? Structural Evidence From a Quantum Chemical Study Linnolahti Mikko;Severn John R.;Pakkanen Tapani. 2006. Are Aluminoxanes Nanotubular? Structural Evidence From a Quantum Chemical Study. Angewandte Chemie International Edition 45: 3331-3334. 2006
• Effect of branching of cyclo-olefin copolymers and polycarbonate polymers on mechanical and optical properties: Ab initio and molecular simulation study Katajisto Jussi;Linnolahti Mikko;Pakkanen Tapani. 2006. Effect of branching of cyclo-olefin copolymers and polycarbonate polymers on mechanical and optical properties: Ab initio and molecular simulation study. Journal of Molecular Structure: THEOCHEM 758: 189-194. 2006
• Friction coefficient for hexagonal boron nitride surfaces from ab initio calculations Koskilinna Jussi;Linnolahti Mikko;Pakkanen Tapani. 2006. Friction coefficient for hexagonal boron nitride surfaces from ab initio calculations. Tribology Letters 24 1: 37-41. 2006
• Growth of the metal framework in linear ruthenium and osmium carbonyls Hirva P.;Haukka M.;Jakonen M.;Pakkanen T.A.. 2006. Growth of the metal framework in linear ruthenium and osmium carbonyls. Inorganica Chimica Acta 359: 853-862. 2006
• Isomerization Processes on Mixed o-Metalated-Phosphine/Succinimidato [Rh2(PC5CH4(Ph)2)2(OC4NH4O)2] Complexes. A Sliding Movement of the Succinimidato Ligand. Esteban J.;Hirva P.;Lahuerta P.;Martinez M.. 2006. Isomerization Processes on Mixed o-Metalated-Phosphine/Succinimidato [Rh2(PC5CH4(Ph)2)2(OC4NH4O)2] Complexes. A Sliding Movement of the Succinimidato Ligand.. Inorganic Chemistry 45: 8776-8784. 2006
• Molecular dynamics simulations of water droplets on polymer surfaces Hirvi Janne;Pakkanen Tapani. 2006. Molecular dynamics simulations of water droplets on polymer surfaces. The Journal of Chemical Physics 125. 2006
• Photoinduced synthesis and electrochemical properties of new ruthenium(mono)bipyridine dialkylcyanamide and propionitrile complexes Bokach N.A.;Haukka M.;Hirva P.;Guedes Da Silva M.F.C.;Kukushkin V.Yu.;Pombeiro A.J.L.. 2006. Photoinduced synthesis and electrochemical properties of new ruthenium(mono)bipyridine dialkylcyanamide and propionitrile complexes. J.Organomet.Chem. 691 11: 2368-2377. 2006
• Quantum Chemical Treatment of Large Nanotubes via Use of Line Group Symmetry: Structural Preferences of Magnesium Dichloride Nanotubes Linnolahti Mikko;Pakkanen Tapani. 2006. Quantum Chemical Treatment of Large Nanotubes via Use of Line Group Symmetry: Structural Preferences of Magnesium Dichloride Nanotubes Journal of Physical Chemistry B 110: 4675-4678. 2006
• Remarkably Stable Icosahedral Fulleranes: C80H80 and C180H180 Linnolahti Mikko;Karttunen Antti;Pakkanen Tapani. 2006. Remarkably Stable Icosahedral Fulleranes: C80H80 and C180H180. ChemPhysChem 7: 1661-1663. 2006
• Structural preferences of single-walled silica nanostructures: Nanospheres and chemically stable nanotubes Linnolahti Mikko;Kinnunen Niko;Pakkanen Tapani. 2006. Structural preferences of single-walled silica nanostructures: Nanospheres and chemically stable nanotubes. Chemistry - A European Journal 12: 218-224. 2006
• Synthesis of dirhodium(II) complexes with several cyclometalated thienylphosphines Lloret J.;Bieger K.;Estevan F.;Lahuerta P.;Hirva P.;Pérez-Prieto J.;Sanaú M.. 2006. Synthesis of dirhodium(II) complexes with several cyclometalated thienylphosphines. Organometallics 25: 5113-5121. 2006
• Effect of copper atoms on the adsorption of ethyl xanthate on a sphalerite surface Porento;M. & Hirva;P.. 2005. Effect of copper atoms on the adsorption of ethyl xanthate on a sphalerite surface. Surface Sci. 576 98. 2005
• Polymerization of Ethene with Zirconocene Catalaysts: An Experimental and Quantum Chemical Study of the Influence of para-substituent in Benzyl in bis(5-(1-Benzyl)indenyl)zirconium Dichlorides Aitola;E.;Surakka;M.;Repo;T.;Linnolahti;M.;Lappalainen;K.;Kerviene;K.;Klinga;Pakkanen;T.A. & Leskelä;M.. 2005. Polymerization of Ethene with Zirconocene Catalaysts: An Experimental and Quantum Chemical Study of the Influence of para-substituent in Benzyl in bis(5-(1-Benzyl)indenyl)zirconium Dichlorides J. Organomet. Chem. 690 773. 2005
• Properties of modified cyclo-olefin copolymers predicted by ab initio and molecular simulation techniques Katajisto;J.;Linnolahti;M.and Pakkanen;T.A.. 2005. Properties of modified cyclo-olefin copolymers predicted by ab initio and molecular simulation techniques. Theoretical Chemistry Accounts 113: 281-286. 2005
• Structural and Electronic Trends in /ortho/-metalated Dirhodium(II) Complexes Hirva;P.;Lahuerta;P. .;Pérez-Prieto;J.. 2005. Structural and Electronic Trends in /ortho/-metalated Dirhodium(II) Complexes. Theor. Chem. Acc. 113 63. 2005
• Structural preferences of single-walled silica nanostructures: Nanospheres and chemically stable nanotubes Linnolahti;M.;Kinnunen;N. and Pakkanen;T.A.. 2005. Structural preferences of single-walled silica nanostructures: Nanospheres and chemically stable nanotubes. Chemistry - A European Journal 12: 218-224. 2005
• Tribochemical reactions between methylated diamond (111) surfaces. Koskilinna;J.;Linnolahti;M. and Pakkanen;T.A.. 2005. Tribochemical reactions between methylated diamond (111) surfaces.. Tribology Letters 20: 157-161. 2005
• A theoretical study on the interaction of sulfhydryl surfactants with a covellite (001) surface Porento;M.;Hirva;P.. 2004. A theoretical study on the interaction of sulfhydryl surfactants with a covellite (001) surface. Surface Science 555: 75-82. 2004
• Ab initio studies on modulus of elasticity of modified polycarbonates Katajisto J;Linnolahti M & Pakkanen TA. 2004. Ab initio studies on modulus of elasticity of modified polycarbonates. Chem. Phys. Lett. 385: 25-28. 2004
• Development of a New Force Field for Property Prediction of Cyclo-Olefin Copolymers Katajisto J;Linnolahti M;Haukka M & Pakkanen TA. 2004. Development of a New Force Field for Property Prediction of Cyclo-Olefin Copolymers. J. Phys. Chem. B 108: 2168-2172. 2004
• Molecular Structures of Alumina Nanoballs and Nanotubes: A Theoretical Study Linnolahti M & Pakkanen TA. 2004. Molecular Structures of Alumina Nanoballs and Nanotubes: A Theoretical Study. Inorganic Chemistry 43: 1184-1189. 2004
• Molecular Structures of Magnesium Dichloride Sheets and Nanoballs Luhtanen T;Linnolahti M & Pakkanen TA. 2004. Molecular Structures of Magnesium Dichloride Sheets and Nanoballs. Inorganic Chemistry 43: 4482-4486. 2004
• Structural Characteristics of Small Magnesium Dichloride Clusters: A Systematic Theoretical Study Luhtanen T;Linnolahti M;Laine A & Pakkanen TA. 2004. Structural Characteristics of Small Magnesium Dichloride Clusters: A Systematic Theoretical Study. J. Phys. Chem. B 108: 3989-3995. 2004
• Theoretical Studies of Aluminoxane Chains, Rings, Cages, and Nanostructures Linnolahti M;Luhtanen T & Pakkanen TA. 2004. Theoretical Studies of Aluminoxane Chains, Rings, Cages, and Nanostructures. Chem. Eur. J. 10: 5977-5987. 2004
• Ab initio quantum chemical studies of cluster models for doped anatase and rutile TiO2 Karvinen S;Hirva P & Pakkanen TA. 2003. Ab initio quantum chemical studies of cluster models for doped anatase and rutile TiO2. J. Mol. Struct. Theochem 626: 271-277. 2003
• Ab initio study on thermal degradation reactions of polycarbonate. Katajisto J;Pakkanen TT;Pakkanen TA;Hirva P. 2003. Ab initio study on thermal degradation reactions of polycarbonate.. J. Mol. Struct. Theochem 634: 305-310. 2003
• Bioavailability of sediment-associated PCDD/Fs and PCDEs: relative importance of contaminant and sediment characteristics, and biological factors Lyytikäinen M.;Hirva P.;Minkkinen P.;Hämäläinen H.;Rantalainen A.-L.;Mikkelsson P.;Paasivirta J. and Kukkonen J.V.K.. 2003. Bioavailability of sediment-associated PCDD/Fs and PCDEs: relative importance of contaminant and sediment characteristics, and biological factors. Environ. Sci. Technol. 37: 3926-3934. 2003
• Role of siloxy substituents in the activation of zirconocene polymerization catalysts with methylaluminoxane. A combined spectroscopic and theoretical study. Mäkelä-Vaarne NI;Linnolahti M & Pakkanen TA & Leskelä MA. 2003. Role of siloxy substituents in the activation of zirconocene polymerization catalysts with methylaluminoxane. A combined spectroscopic and theoretical study.. Macromolecules 36: 3854-3860. 2003
• The adsorption interaction of anionic sulfhydryl collectors on different PbS(100) surface sites. Porento M & Hirva P. 2003. The adsorption interaction of anionic sulfhydryl collectors on different PbS(100) surface sites.. Surf. Sci. 539: 137-144. 2003
• Ab initio study on the interaction of anionic collectors with calcite and dolomite surfaces Hirva Pipsa;Tikka H-K. 2002. Ab initio study on the interaction of anionic collectors with calcite and dolomite surfaces. Langmuir 18: 5002-5006. 2002
• Activation of Racemic Ethylene-Bridged Bis(indenyl)-Type Siloxy-Substituted Zirconocenes with Methylaluminoxane. A Combined UV/vis Spectroscopic and ab initio Hartree?Fock Study. Mäkelä Nora I.;Knuuttila Hilkka R.;Linnolahti Mikko;Pakkanen Tapani A.;Leskelä Markku A.. 2002. Activation of Racemic Ethylene-Bridged Bis(indenyl)-Type Siloxy-Substituted Zirconocenes with Methylaluminoxane. A Combined UV/vis Spectroscopic and ab initio Hartree?Fock Study.. Macromolecules 35: 3395-3401. 2002
• Hydrosilylation of cinchonidine and 9-O-TMS-cinchonidine with triethoxysilane: application of 11-(triethoxysily1)-10.11 -dihydrocinchonidine as a chiral modifier in the enantioselective hydrogenation of 1-phenylpropane-1.2-dione Lindholm A.;Mäki-Arvelä P.;Toukoniitty E.;Pakkanen T.A.;Hirvi J.T.;Salmi T.;Murzin D.Y.;Sjöholm R.;Leino R.. 2002. Hydrosilylation of cinchonidine and 9-O-TMS-cinchonidine with triethoxysilane: application of 11-(triethoxysily1)-10.11 -dihydrocinchonidine as a chiral modifier in the enantioselective hydrogenation of 1-phenylpropane-1.2-dione. J. Chem. Soc. Perkin Trans. 1: 2605-2612. 2002
• Interaction of photoactive cis(CO)-trans(I)-Ru(4,4' -dicarboxylate-2,2' -bipyridine)(CO) 2I2 with anatase (l 0 l) surface Haukka Matti;Hirva Pipsa. 2002. Interaction of photoactive cis(CO)-trans(I)-Ru(4,4' -dicarboxylate-2,2' -bipyridine)(CO) 2I2 with anatase (l 0 l) surface Surf. Sci. 511: 373-378. 2002
• Quantum chemical studies on elementary fragments of three-coordinated methylaluminoxanes Luhtanen Tommi N. P.;Linnolahti Mikko;Pakkanen Tapani A.. 2002. Quantum chemical studies on elementary fragments of three-coordinated methylaluminoxanes. Journal of Organometallic Chemistry 648: 49-54. 2002
• Theoretical studies on the interaction of anionic collectors with Cu+, Cu2+, Zn2+ and Pb2+ ions Porento Mika;Hirva Pipsa. 2002. Theoretical studies on the interaction of anionic collectors with Cu+, Cu2+, Zn2+ and Pb2+ ions Theor. Chem. Acc. 107: 200-205. 2002
• Adsorption and stepwise decarbonylation of Re2(CO)10 on [gamma]-alumina: a theoretical study Räty Jarkko;Suvanto Mika;Hirva Pipsa;Pakkanen Tapani. 2001. Adsorption and stepwise decarbonylation of Re2(CO)10 on [gamma]-alumina: a theoretical study. Surface Science 492: 243-248. 2001
• Conformational Preferences of Racemic Ethylene-Bridged Bis(indenyl)-Type Zirconocenes: An ab initio Hartree?Fock Study. Linnolahti Mikko;Pakkanen Tapani A.;Leino Reko;Luttikhedde Hendrik J. G.;Wilén Carl-Eric;Näsman;Jan H.. 2001. Conformational Preferences of Racemic Ethylene-Bridged Bis(indenyl)-Type Zirconocenes: An ab initio Hartree?Fock Study.. European Journal of Inorganic Chemistry: 2033-2040. 2001
• Correlations between ligand structure and polymerization activity of zirconocene catalysts studied by ab initio Hartree-Fock method Linnolahti Mikko. 2001. Correlations between ligand structure and polymerization activity of zirconocene catalysts studied by ab initio Hartree-Fock method. Joensuu yliopistopaino. 2001
• Electronic Transitions of Racemic Ethylene-Bridged Bis(indenyl)-Type Siloxy Substituted Zirconocene Dichlorides. A Combined UV/VIS Spectroscopic and Theoretical Study. Mäkelä Nora I.;Knuuttila Hilkka R.;Linnolahti Mikko;Pakkanen Tapani A.. 2001. Electronic Transitions of Racemic Ethylene-Bridged Bis(indenyl)-Type Siloxy Substituted Zirconocene Dichlorides. A Combined UV/VIS Spectroscopic and Theoretical Study.. Journal of the Chemical Society, Dalton Transactions: 91-96. 2001
• Geometry Prediction of Bridged Zirconocene Dichlorides by Quantum Chemical Methods. Linnolahti Mikko;Hirva Pipsa;Pakkanen Tapani A.. 2001. Geometry Prediction of Bridged Zirconocene Dichlorides by Quantum Chemical Methods.. Journal of Computational Chemistry 22: 51-64. 2001
• Interaction of Co(CO)x with surface sites of SiO2: theoretical study S. Suvanto;P. Hirva;T.A. Pakkanen. 2000. Interaction of Co(CO)x with surface sites of SiO2: theoretical study. Surface Science 465: 277-285. 2000
• Theoretical Study on the Factors Controlling the Accessibility of Cationic Metal Centers in Zirconocene Polymerization Catalysts Linnolahti Mikko;Pakkanen Tapani A.. 2000. Theoretical Study on the Factors Controlling the Accessibility of Cationic Metal Centers in Zirconocene Polymerization Catalysts. Macromolecules 33: 9205-9214. 2000
• Cluster Models for Calcite Surfaces: Ab Initio Quantum Chemical Studies Ruuska;Henna; Hirva;Pipsa; Pakkanen;Tapani A. 1999. Cluster Models for Calcite Surfaces: Ab Initio Quantum Chemical Studies. Journal of Physical Chemistry B 103 32: 6734-6740. 1999
• Quantum Chemical Studies on Transition Metal Complexes. Applications of the Hartree-Fock Method for Bridged Zirconocenes Linnolahti Mikko. 1999. Quantum Chemical Studies on Transition Metal Complexes. Applications of the Hartree-Fock Method for Bridged Zirconocenes. 1999
• Computer simulations of branched alkanes: The effect of side chain and its position on rheological behavior Lahtela M;Linnolahti M;Pakkanen TA;Rowley RL. 1998. Computer simulations of branched alkanes: The effect of side chain and its position on rheological behavior. J. Chem. Phys. 108: 2626-2630. 1998
• Nuclear Magnetic Resonance Imaging - a Potential Method for Analysis of Bone Material Timonen J;Alvila L;Hirva P;Pakkanen TT. 1998. Nuclear Magnetic Resonance Imaging - a Potential Method for Analysis of Bone Material. J. Mater. Sci. Mater. Med. 9: 187. 1998
• Theoretical Studies on Group IV Metallocene Catalysts. Applications to Structural Investigations of bis(indenyl) ansa-Zirconocenes Linnolahti Mikko. 1997. Theoretical Studies on Group IV Metallocene Catalysts. Applications to Structural Investigations of bis(indenyl) ansa-Zirconocenes. 1997
• Alkaanien rakennemäärityksiä molekyylimekaniikalla ja ab initio -menetelmillä sekä alkaanien viskositeettilaskuja NEMD-molekyylidynamiikalla Linnolahti Mikko. 1996. Alkaanien rakennemäärityksiä molekyylimekaniikalla ja ab initio -menetelmillä sekä alkaanien viskositeettilaskuja NEMD-molekyylidynamiikalla. 1996
• FTIR Studies on Ru3(CO)12/2,2'-bipyridine/SiO2 Catalyst and Related Ruthenium Bipyridine Surface Complexes Haukka M;Venäläinen T;Hirva P;Pakkanen TA. 1996. FTIR Studies on Ru3(CO)12/2,2'-bipyridine/SiO2 Catalyst and Related Ruthenium Bipyridine Surface Complexes J. Organomet. Chem. 506: 163-175. 1996