Search results for "funktio"
showing 10 items of 319 documents
Computational studies of gold-absorbate complexes on modified oxides
2016
While bulk gold is known for its chemical inertness, nanosized gold clusters are active catalysts for a variety of important reactions. For some practical applications gold clusters are supported and the cluster-support interaction can modify the cluster's properties. The knowledge of this interaction can be vital for obtaining desired cluster properties. In this thesis, the adsorption of Au atoms and clusters on modified oxide surfaces is studied using density functional theory (DFT) calculations. The support effects are considered by direct analysis of the adsorbed Au and using other coadsorbates as reactivity probes. Doping the CaO(001) surface by replacing a cation with a high valence d…
Addressing Dynamics at Catalytic Heterogeneous Interfaces with DFT-MD: Anomalous Temperature Distributions from Commonly Used Thermostats.
2022
Density functional theory-based molecular dynamics (DFT-MD) has been widely used for studying the chemistry of heterogeneous interfacial systems under operational conditions. We report frequently overlooked errors in thermostated or constant-temperature DFT-MD simulations applied to study (electro)catalytic chemistry. Our results demonstrate that commonly used thermostats such as Nose−Hoover, Berendsen, and simple velocity rescaling methods fail to provide are liable temperature description for systems considered. Instead, nonconstant temperatures and large temperature gradients within the different parts of the system are observed. The errors are not a “feature” of any particular code but …
Synthesis of Unexpected Dimethyl 2-(4-Chlorophenyl)-2,3-dihydropyrrolo[2,1-a]isoquinoline-1,3-dicarboxylate via Hydrolysis/Cycloaddition/Elimination …
2021
Hydrolysis/[3 + 2] cycloaddition/elimination cascades employed for the synthesis of unexpected tricyclic compound derived from isoquinoline. Reaction of ethylene derivative 1 with the isoquinoline ester iminium ion 2 in alkaline medium (MeOH/NEt3) under reflux for 1 h resulted in the formation of the fused pyrrolo[2,1-a]isoquinoline derivative 3. Its structure was elucidated by X-ray single crystal and other spectrophotometric tools. Hirshfeld calculations for 3 and its crystal structure analysis revealed the importance of the short O…H (19.1%) contacts and the relatively long H…C (17.1%), Cl…H (10.6%) and C…C (6.1%) interactions in the molecular packing. DFT calculations were used to compu…
Optimizing the SYBR green related cyanine dye structure to aim for brighter nucleic acid visualization
2022
In recent years, the studies of RNA and its use for the development of RNA based vaccines have increased drastically. Although cyanine dyes are commonly used probes for studying nucleic acids, in a wide range of applications, there is still a growing need for better and brighter dyes. To meet this demand, we have systematically studied the structure of SYBR green-related cyanine dyes to gain a deeper understanding of their interactions with biomolecules especially how they interact with nucleic acids and the structural components which makes them strongly fluorescent. Herein, five new dyes were synthesized, and their photophysical properties were evaluated. Observations of photophysical cha…
Kieliopinmukaisesta tulkinnasta kontekstuaaliseen tulkintaan : tempukset ja konditionaali kerronnan, keskustelun rakenteen ja vuorovaikutuksen jäsent…
2001
Expressing existence in Flemish Sign Language
2008
Kielentutkimuksen klassikoita
2002
Luovia reittejä minuun – kirjallisuusterapian lyhyt oppimäärä äidinkielelle ja kirjallisuudelle
2016
Jokainen lapsi ja nuori kantaa repussaan tarinoita, identiteettikertomuksia. Oppitunneilla pääsee opetussuunnitelmien kauniista muotoiluista huolimatta helposti unohtumaan, että opettajuus ja opiskelijuus ovat karkeimmillaan eräänlaisia naamioita. Niiden takana olemme ihmisiä, joilla on yksilöllinen elämänhistoria, kokemus- ja tunneskaala sekä erilaisia viestintätapoja. Inhimillisyyteen kuuluu itseisarvoisena myös oikeus tulla kuulluksi ja kohdatuksi. Koulussa oman itsen pohtiminen ansaitseekin selkeän tilan, jollainen voidaan löytää äidinkielen ja kirjallisuuden opetuksesta. Psyykkisen hyvinvoinnin näkökulma kieleen ja kertomuksiin avautuu tutustumalla kirjallisuusterapiaan, jonka voimavar…
Lukiolaisten sanoja sisäiselle lapselle : puhefunktiot ja niiden vuorovaikutukselliset merkitykset dialogisesti rakentuvissa identiteeteissä
2016
Nykyisen koulukulttuurin ihanteisiin kuuluvat opiskelijoiden monipuolinen tukeminen sekä avoin dialogi, jossa tunnustetaan subjektiivisen merkityksenannon tärkeys. Tutkielmani keskittyy äidinkielessä ja kirjallisuudessa toteutettavaan, tekstien parissa tapahtuvaan identiteettityöhön, johon sovellan kirjallisuusterapian periaatteita. Selvitän, miten 17 erään keskisuomalaisen lukion opiskelijaa kirjoittaessaan merkityksellistävät lapsuudenkokemuksiaan osana identiteettiään. Aineistonkeruuta varten laadin lukio-opetukseen tehtävänannon, jossa ohjaan opiskelijoita kirjoittamaan kirjeen sisäiselle lapselleen. Kysyn, (1) millaisia puhefunktioita aineistoteksteissä esiintyy sekä (2) millaisia vuor…
A Homoleptic Alkynyl‐Ligated [Au13Ag16L24]3‐ Cluster as a Catalytically Active Eight‐Electron Superatom
2021
A brand new alkynylated cluster [Au 13 Ag 16 (C 10 H 6 NO) 24 ] 3- is prepared by NaBH 4 mediated reduction method. The AuAg clusters are confirmed by various sophisticated characterization techniques. It manifested the unique metal framework of “Au center @Ag 12 @Au 12 Ag 4 ” is protected by 24 atypical alkyne ligands L (L = C 10 H 6 NO). The ligands were found to construct a unique type of motif L-(Ag)-Au-(Ag)-L at the cluster interface, where, the alkyne (C≡C) group of each L was linked by sharing an Au atom through the σ bonds and each C≡C group was discretely connected to chemically different Ag atom (Ag icosahedral /Ag cap ) through π bonds. The electronic and optical properties of [A…