Molekyylimallituksen tutkimusryhmä

Tutkimusryhmä

01.01.1984 -

Kemian laitos, Luonnontieteiden, metsätieteiden ja tekniikan tiedekunta

Tiedot Ihmiset Julkaisut

Kemian laitoksen molekyylimallitusryhmän tutkimus keskittyy pintoihin, katalyysiin ja uusiin materiaaleihin.

Teollisuuden maailmanlaajuisiin haasteisiin haetaan ratkaisuja molekyylimallituksen menetelmin. Tutkimusta tehdään kvanttikemiallisin laskujen sekä molekyylidynamiikkasimulaatioiden avulla. Mallitustutkimusten kohteena ovat nano- ja mikrorakenteiset pinnat, ydinjätteen loppusijoitus, polyolefiinimuovien valmistus, ympäristökatalyysi sekä uudet valoa tuottavat OLED-materiaalit.

Paikalliset laskentaresurssit käsittävät noin 4000 prosessoriydintä, 20 000GB muistia ja 700TB kovalevyä. Resurssimäärä on erityisen huomattava, jos se suhteutetaan käyttäjämäärään. Uusimmat laskentaresurssit ovat myös osa Suomen Akatemian rahoittamaa suomalaisten yliopistojen ja tutkimuslaitosten FGCI-laskentainfrastruktuuria.

Yhteistyö

Avainsanat

funktionaaliset materiaalit katalyysi kemia kvanttikemia laskennallinen kemia MAO metalloseeni molekyylidynamiikka muovit OLED pinnat polyolefiini savi ydinjätteen loppusijoitus Ziegler-Natta

Professorit

Mikko Linnolahti

Professori

Luonnontieteiden, metsätieteiden ja tekniikan tiedekunta, Kemian laitos

Vanhemmat tutkijat

Tutkijatohtorit

Yu Jiang

Tutkijatohtori

Luonnontieteiden, metsätieteiden ja tekniikan tiedekunta, Kemian laitos

Väitöskirjatutkijat

Julkaisut

223 kappaletta

Molekyylimallituksen tutkimusryhmä

Yhteistyö

Avainsanat

Professorit

Mikko Linnolahti

Vanhemmat tutkijat

Scott Collins

Pipsa Hirva

Janne Hirvi

Tutkijatohtorit

Yu Jiang

Väitöskirjatutkijat

Thao Nguyen Le Phuoc

Xiaotong Mao

Are Methylaluminoxane Activators Sheets?

Catalytic reactions on magnesium dichloride clusters saturated by titanium tetrachloride

Coupling of chemical and hydromechanical properties in bentonite: A new reactive transport model

Diversifying the luminescence of phenanthro-diimine ligands in zinc complexes

Effects of NO and NO2 on fresh and SO2 poisoned methane oxidation catalyst - Harmful or beneficial?

Formation and Structure of Hydrolytic Methylaluminoxane Activators

Molecular dynamics data for modelling the microstructural behaviour of compacted sodium bentonites

Noncovalent Axial I...Pt...I Interactions in Platinum(II) Complexes Strengthen in the Excited State

Photophysics and Excited State Dynamics of Cyclometalated [M(Phbpy)(CN)] (M = Ni, Pd, Pt) Complexes: A Theoretical and Experimental Study

Spectroscopic Studies of Synthetic Methylaluminoxane: Structure of Methylaluminoxane Activators

Synthesis and photophysical properties of linear gold(I) complexes based on a CCC carbene

Atomistic simulations of the swelling behaviour of Na-montmorillonite in mixed NaCl and CaCl2 solutions

Carbene-Metal-Amide Polycrystalline Materials Feature Blue Shifted Energy yet Unchanged Kinetics of Emission

Computational study of the roles of alkali cation species in the swelling pressure of smectites

Environmental Control ofTriplet Emission in Donor-Bridge-Acceptor Organometallics

Influence of Heavy Atom Effect on the Photophysics of Coinage Metal Carbene-Metal-Amide Emitters

Modulation of metallophilic and Pi-Pi interactions in platinum cyclometalated luminophores with halogen bonding

Mono- versus Bicyclic Carbene Metal Amide Photoemitters: Which Design Leads to the Best Performance?

PdSO4 Surfaces in Methane Oxidation Catalysts: DFT Studies on Stability, Reactivity, and Water Inhibition

Real-time analysis of methylalumoxane formation

Roles of alkaline-earth cation species in the swelling pressure of smectites - A computational study

Saturation of Magnesium Dichloride Crystallites by Titanium Tetrachloride

Vinylimidazole coordination modes to Pt and Au metal centers

Activation of the Cyano Group at Imidazole via Copper Stimulated Alcoholysis

Benzothiazolethione complexes of coinage metals: from mononuclear complexes to clusters and polymers

Carbene metal amide photoemitters: tailoringconformationallyflexible amides for full colorrange emissions including white-emitting OLED

Dendritic Carbene Metal Carbazole Complexes as Photoemitters for Fully Solution-Processed OLEDs

Effect of iron (III) on the swelling pressure of dioctahedral smectites: A molecular dynamics study

Interaction of Neutral Donors with Methylaluminoxane

Oligophosphine-thiocyanate Copper(I) and Silver(I) Complexes and Their Borane Derivatives Showing Delayed Fluorescence

Self-assembly of square planar rhodium carbonyl complexes with 4,4-disubstituted-2,2'-bipyridine ligands

Sliding friction of hierarchically micro - micro textured polymer surfaces on ice

Swelling pressure of Na- and Ca-montmorillonites in saline environments: A molecular dynamics study

Synthesis and Photophysical Properties of Au(III)-Ag(I) Aggregates

Zwitterionic Mixed-Carbene Coinage Metal Complexes: Synthesis, Structures, and Photophysical Studies

Adhesive friction and wear of micro-pillared polymers in dry contact

Adsorption of Titanium Tetrachloride on Magnesium Dichloride Clusters

Chromophore-Functionalized Phenanthro-diimine Ligands and Their Re(I) Complexes

Computational approach to study the influence of Mn, Fe, and Ni as additives toward rubber-brass adhesion

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

Deciphering the role of the cation in anionic cobaltabisdicarbollide clusters

Impacts of the counter ions on 4,5-dicyano-1-methylimidazole silver coordination

Influence of temperature on the swelling pressure of bentonite clay

Metalated Ir(III) Complexes Based on the Luminescent Diimine Ligands: Synthesis and Photophysical Study

Modifying methylalumoxane via alkyl exchange

Mononuclear Silver Complexes for Efficient Solution and Vacuum-Processed OLEDs

Oxidation of Methylalumoxane Oligomers: A Theoretical Study Guided by Mass Spectrometry

Stability of Dinuclear Phosphane Palladium(III) Complexes: A DFT Approach

Activation of Cp2ZrX2 (X = Me, Cl) by Methylaluminoxane As Studied by Electrospray Ionization Mass Spectrometry: Relationship to Polymerization Catalysis

Additive and Aging Effects on Methylalumoxane Oligomers

Alkylation of titanium tetrachloride on magnesium dichloride in the presence of Lewis bases

Copper and Gold Cyclic (Alkyl)(amino)carbene Complexes with Sub-Microsecond Photoemissions: Structure and Substituent Effects on Redox and Luminescent Properties

Cyanide-assembled d10 coordination polymers and cycles: excited state metallophilic modulation of solid-state luminescence

Effect of cobalt additives and mixed metal sulfides at rubber-brass interface on rubber adhesion: a computational study

Formation, Structure and Composition of Methylaluminoxane

Halogen bond preferences of thiocyanate ligand coordinated to Ru(II) via sulphur atom

High-performance light-emitting diodes based on carbene-metal-amides

Linking ReI and PtII Chromophores with Aminopyridines: A Simple Route to Achieve a Complicated Photophysical Behavior

Persistence of oxidation state III of gold in thione coordination

Polyethylenimines : multidentate Electron Donors for Ziegler-Natta Catalysts

Precise micropatterning of silver nanoparticles on plastic substrates

Silver nanoparticle deposition on inverse opal SiO2 films embedded in protective polypropylene micropits for SERS applications

Adjustable coordination of a hybrid phosphine-phosphine oxide ligand in luminescent Cu, Ag and Au complexes

Dihalogens as Halogen Bond Donors

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)

Highly photoluminescent copper carbene complexes based on prompt rather than delayed fluorescence

Concerted Halogen and Hydrogen Bonding in RuI2(H2dcbpy)(CO)2]I2(CH3OH)I2[RuI2(H2dcbpy)(CO)2]