Search results for "Enna"
showing 10 items of 748 documents
Valmentajat avainasemassa nuorten polvivammojen ehkäisyssä
2022
Eturistisidevammojen ennaltaehkäisyyn tähtäävä hermo-lihasharjoitusohjelma voidaan toteuttaa osana alkulämmittelyä ennen harjoittelua. nonPeerReviewed
Hyviä uutisia (tekstin lopussa)
2022
Elementary steps in heterogeneous catalysis: The basis for environmental chemistry
2017
Kataliza stała się obecnie alternatywnym sposobem na natychmiastowe tworzenie produktu chemicznego z uwagi na niższą barierę energetyczną (między cząsteczkami a katalizatorami). Kataliza heterogenna obejmuje przyspieszenie reakcji chemicznej poprzez oddziaływanie cząsteczek związanych z powierzchnią ciała stałego. Jest to dyscyplina, która obejmuje różne aspekty chemii: chemię nieorganiczną i analityczną w celu scharakteryzowania katalizatorów i form tych katalizatorów. Chemia przemysłowa następnie łączy te wszystkie zagadnienia razem, aby zrozumieć chemiczną manipulację ciał stałych, reakcję chemiczną i inżynierię energetyczną oraz przenoszenie ciepła i masy w tych procesach katalitycznych…
A Computational Study of Adsorption of CO2, SO2, and H2CO on Free-Standing and Molybdenum-Supported CaO Films
2018
Oxide films play a significant role in a wide range of fields from catalysis to solar cell materials. CaO films are promising sorbents for many environmentally harmful molecules. Here, we report a systematic investigation of adsorption of CO2, SO2, and H2CO on bulk and Mo-supported CaO(100) films using density functional theory. Significant effects on adsorption energy, charge transfer to the molecules, and degree of the C–O bond activation were demonstrated on Mo-supported CaO films by changing the film thickness, composition, and the strength and direction of an applied external electric field. These findings are relevant for interpreting results from scanning tunneling microscopy of smal…
Comment on "Crystallographic Snapshot of an Arrested Intermediate in the Biomimetic Activation of CO2"
2015
Out of focus: A recent Communication published in this journal describes the synthesis of [nBu4N]HCO3. The authors performed a single-crystal X-ray study that revealed a putative species described as an incipient hydroxide ion engaging in a long, and presumably weak, interaction with CO2. Our recent exploration of the coordination chemistry of CO2 with small ions leads us to believe that such an exceptional bonding situation is unlikely. Instead, we argue that the crystal structure is that of [nBu4N]O2CCH3 and therefore not representative of the bulk powder from the synthesis. peerReviewed
Comment on “Crystallographic Snapshot of an Arrested Intermediate in the Biomimetic Activation of CO2”
2015
Out of focus: A recent Communication published in this journal describes the synthesis of [nBu4 N]HCO3 . The authors performed a single-crystal X-ray study that revealed a putative species described as an incipient hydroxide ion engaging in a long, and presumably weak, interaction with CO2 . Our recent exploration of the coordination chemistry of CO2 with small ions leads us to believe that such an exceptional bonding situation is unlikely. Instead, we argue that the crystal structure is that of [nBu4 N]O2 CCH3 and therefore not representative of the bulk powder from the synthesis.
A Computational Study of Adsorption of CO2, SO2, and H2CO on Free-Standing and Molybdenum-Supported CaO Films
2019
Oxide films play a significant role in a wide range of fields from catalysis to solar cell materials. CaO films are promising sorbents for many environmentally harmful molecules. Here, we report a systematic investigation of adsorption of CO2, SO2, and H2CO on bulk and Mo-supported CaO(100) films using density functional theory. Significant effects on adsorption energy, charge transfer to the molecules, and degree of the C−O bond activation were demonstrated on Mo-supported CaO films by changing the film thickness, composition, and the strength and direction of an applied external electric field. These findings are relevant for interpreting results from scanning tunneling microscopy of smal…
Pilottitutkimus potilasturvallisuusmallin kehittämisestä terveyttä edistävän sairaalan viitekehyksessä : potilas ja omainen osallisina hoitoon liitty…
2006
Experimental FTIR-MI and Theoretical Studies of Isocyanic Acid Aggregates
2023
Homoaggregates of isocyanic acid (HNCO) were studied using FTIR spectroscopy combined with a low-temperature matrix isolation technique and quantum chemical calculations. Computationally, the structures of the HNCO dimers and trimers were optimized at the MP2, B3LYPD3 and B2PLYPD3 levels of theory employing the 6-311++G(3df,3pd) basis set. Topological analysis of the electron density (AIM) was used to identify the type of non-covalent interactions in the studied aggregates. Five stable minima were located on the potential energy surface for (HNCO)2, and nine were located on the potential energy surface for (HNCO)3. The most stable dimer (D1) involves a weak, almost linear N-H⋯N hydrog…
Matrix Isolation FTIR and Theoretical Study of Weakly Bound Complexes of Isocyanic Acid with Nitrogen.
2021
Weak complexes of isocyanic acid (HNCO) with nitrogen were studied computationally employing MP2, B2PLYPD3 and B3LYPD3 methods and experimentally by FTIR matrix isolation technique. The results show that HNCO interacts specifically with N2. For the 1:1 stoichiometry, three stable minima were located on the potential energy surface. The most stable of them involves a weak, almost linear hydrogen bond from the NH group of the acid molecule to nitrogen molecule lone pair. Two other structures are bound by van der Waals interactions of N⋯N and C⋯N types. The 1:2 and 2:1 HNCO complexes with nitrogen were computationally tracked as well. Similar types of interactions as in the 1:1 complexes were …