Search results for "Hdi"
showing 10 items of 789 documents
Real-time time-dependent density functional theory implementation of electronic circular dichroism applied to nanoscale metal–organic clusters
2020
| openaire: EC/H2020/838996/EU//RealNanoPlasmon Electronic circular dichroism (ECD) is a powerful spectroscopy method for investigating chiral properties at the molecular level. ECD calculations with the commonly used linear-response time-dependent density functional theory (LR-TDDFT) framework can be prohibitively costly for large systems. To alleviate this problem, we present here an ECD implementation within the projector augmented-wave method in a real-time-propagation TDDFT framework in the open-source GPAW code. Our implementation supports both local atomic basis sets and real-space finite-difference representations of wave functions. We benchmark our implementation against an existin…
Thiourea Organocatalysts as Emerging Chiral Pollutants: En Route to Porphyrin-Based (Chir)Optical Sensing
2021
Environmental pollution with chiral organic compounds is an emerging problem requiring innovative sensing methods. Amino-functionalized thioureas, such as 2-(dimethylamino)cyclohexyl-(3,5-bis(trifluoromethyl)phenyl)thiourea (Takemoto’s catalyst), are widely used organocatalysts with virtually unknown environmental safety data. Ecotoxicity studies based on the Vibrio fischeri luminescence inhibition test reveal significant toxicity of Takemoto’s catalyst (EC50 = 7.9 mg/L) and its NH2-substituted analog (EC50 = 7.2–7.4 mg/L). The observed toxic effect was pronounced by the influence of the trifluoromethyl moiety. En route to the porphyrin-based chemosensing of Takemoto-type thioureas, their s…
Molecular, Supramolecular Structures Combined with Hirshfeld and DFT Studies of Centrosymmetric M(II)-azido {M=Ni(II), Fe(II) or Zn(II)} Complexes of…
2021
The supramolecular structures of the three metal (II) azido complexes [Fe(4bzpy)4(N3)2]
Solvent directs the dimensionality of Cu-dicyanoimidazoles
2022
In this paper, we report one-pot reactions of the same reactants 4,5-dicyanoimidazole and CuI in different solvents. In pure MeCN, the reaction resulted in previously reported MOF structure [Cu(4,5-dicyanoimidazole)]n.(MeCN)0.5n (1). On the other hand, when MeCN/MeOH solvent mixture was used, a new coordination polymer [Cu(4,5-dicyanoimidazole)(MeCN)(CuI)]n (2) was formed. The crystallization yielded very different structures as determined by X-ray crystallography. In 1, the solvent molecule acetonitrile occupies the MOF pores via weak interactions, but in 2 it is coordinated to the metal center. Computational DFT calculations and topological charge density analysis were utilized to explore…
THE CONCEPT OF “FAMILY” IN SOMALIS’ IMMIGRATION TO FINLAND Views from Immigration Officials and NGOs
2016
In Addis Ababa one can see dozens of Somali families waiting daily in front of the Embassy of Finland to be interviewed. The interview represents a means of entering Finland, since those waiting presumably have a so-called family re-unifier in Finland, a relative who has of ten already received a residence permit and sometimes even citizenship. This article examines the family reunification process of Somalis who travel from Ethiopia to Finland. Drawing on the experiences related by Finnish immigration officials, it focuses on the fact that they do not share the same definition of “family” as the Somali asylum applicants. Using extensive inter views and observations, this article aims to el…
Weaving the threads of international criminal justice: The double dialogicity of law and politics in the ICC al-Mahdi case
2021
International audience; In this paper, we examine the international criminal trial of Ahmad al-Faqi al-Mahdi, a Malian Islamist who appeared before the International Criminal Court (ICC) in The Hague, charged with the destruction of Islamic shrines during the 2012 jihadist occupation of Timbuktu. Our objective is to analyze the so-called 'al-Mahdi case' as a dialogical network (the destructions occurred in the context of an asynchronous translocal press-mediated exchange between jihadists and the international community) and as an event unfolding at a dialogical site (when the commander responsible for the destructions was referred to the ICC four years later). These two dialogical orders e…
Highly Enantioselective Kinetic Resolution of Michael Adducts through N-Heterocyclic Carbene Catalysis: An Efficient Asymmetric Route to Cyclohexenes
2018
Ahighly efficient strategy for the kinetic resolu-tion of Michael adductswas realized using achiral N-het-erocyclic carbene catalyst.The kinetic resolution providesanew convenientroute to single diastereomers of cyclo-hexenes and Michael adducts in good yields with highenantiomeric excesses (up to 99 % ee with aselectivityfactor of up to 458). This “two flies with one swat” con-cept allows the synthesis of these two synthetically valua-ble compound classes at the same time by asingle trans-formation. peerReviewed
Vapaa-ajan fyysisen aktiivisuuden yhteys painoindeksiin ja kehon rasvaprosenttiin : aineistojen yhdistäminen
2016
Mariann Slotte-Jana (2016). Vapaa-ajan fyysisen aktiivisuuden yhteys painoindeksiin ja kehon rasvaprosenttiin – aineistojen yhdistäminen. Terveystieteiden laitos. Jyväkylän yliopisto, liikuntalääketieteen pro gradu –tutkielma, 46 s., 4 liitettä. Fyysisen aktiivisuuden määrän selvittämiseksi käytetään useita erilaisia kyselyjä, mikä hankaloittaa tulosten tarkastelua eri tutkimusten välillä. Tämän tutkielman tarkoituksena oli selvittää voidaanko erilaisilla vapaa-ajan liikunta-aktiivisuuskyselyillä mitattua fyysisen aktiivisuuden määrää luokitella yhdenmukaisesti ja onko luokilla yhteys painoindeksiin ja kehon rasvaprosenttiin yksittäisiä aineistoja analysoitaessa. Tutkielmassa myös yhdistett…
High Nitrogen Removal in a Constructed Wetland Receiving Treated Wastewater in a Cold Climate
2018
Constructed wetlands provide cost-efficient nutrient removal, with minimal input of human labor and energy, and their number is globally increasing. However, in northern latitudes, wetlands are rarely utilized, because their nutrient removal efficiency has been questioned due to the cold climate. Here, we studied nutrient retention and nitrogen removal in a boreal constructed wetland (4-ha) receiving treated nitrogen-rich wastewater. On a yearly basis, most of the inorganic nutrients were retained by the wetland. The highest retention efficiency was found during the ice-free period, being 79% for ammonium-nitrogen (NH4+-N), 71% for nitrate-nitrogen (NO3--N), and 88% for phosphate-phosphorus…
Polypyridyl-functionalizated alkynyl gold(i) metallaligands supported by tri- and tetradentate phosphanes
2017
A series of alkynyl gold(I) tri and tetratopic metallaligands of the type [Au3(CuC-R)3(μ3-triphosphane)] (R = 2,2'-bipyridin-5-yl or C10H7N2, 2,2':6',2''-terpyridin-4-yl or C15H10N3; triphosphane = 1,1,1-tris(diphenylphosphanyl) ethane or triphos, 1,3,5-tris(diphenylphosphanyl)benzene or triphosph) and [Au4(CuC-R)4 (μ4-tetraphosphane)] (R = C10H7N2, C15H10N3; tetraphosphane = tetrakis(diphenylphosphanylmethyl)methane or tetraphos, 1,2,3,5-tetrakis(diphenylphosphanyl)benzene or tpbz, tetrakis(diphenylphosphaneylmethyl)-1,2- ethylenediamine or dppeda) were obtained in moderate to good yields. All complexes could be prepared by a Q4 reaction between the alkynyl gold(I) polymeric species [Au(Cu…