Browsing Kjemisk institutt by Title
Now showing items 4-23 of 717
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(Journal article / Tidsskriftartikkel / SubmittedVersion, 2019)Phosphoramides are an interesting alternative to the thiourea motif that has long been used in organocatalysis. In the R1N(H)-P(O)(R3)-N(H)R2 formulation, phosphoramides give the advantage of having a third variable ...
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(Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2018)
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(Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2018)The catalytic mechanism of the cyclic amidohydrolase isatin hydrolase depends on a catalytically active manganese in the substrate-binding pocket. The Mn2+ ion is bound by a motif also present in other metal dependent ...
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(Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2020)A highly asymmetric AuIII η3‐allyl complex has been generated by treating Au(η1‐allyl)Br(tpy) (tpy=2‐(p‐tolyl)pyridine) with AgNTf2. The resulting η3‐allyl complex has been characterized by NMR spectroscopy and X‐ray ...
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(Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2019)Many laboratory courses consist of short and seemingly unconnected individual laboratory exercises. To increase the course consistency, relevance, and student engagement, we have developed a research‐inspired and project‐based ...
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(Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2018)Transition metal containing polyanion compounds are effective excellent electrode materials for sodium-ion batteries due to their high intrinsic electrochemical potentials and to the resulting high energy density. Iron ...
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Accelerating Kohn‐Sham response theory using density fitting and the auxiliary‐density‐matrix method (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2018)An extension of the formulation of the atomic‐orbital‐based response theory of Larsen et al., JCP 113, 8909 (2000) is presented. This new framework has been implemented in LSDalton and allows for the use of Kohn‐Sham ...
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(Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2019)Corrosion in carbon steel pipelines is a major threat for safe CO2 transport, and there have been several projects studying the corrosivity of impurities which could be found in captured CO2. Often only two or three of ...
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(Doctoral thesis / Doktoravhandling, 2020)This dissertation aims at advancing the capability of hybrid particle-field simulations of representing various physical phenomena relevant to biological systems. While hybrid particle-field simulations are computationally ...
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(Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2017)Wildfires emit significant amounts of pollutants that degrade air quality. Plumes from three wildfires in the western U.S. were measured from aircraft during the Studies of Emissions and Atmospheric Composition, Clouds and ...
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(Doctoral thesis / Doktoravhandling, 2011)During the last decade, there has been an increased concern of impact to human health from exposure to lubricants and organophosphates (OPs) for workers in the aviation industry. In spite of this concern, neither methods ...
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(Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2016)In the present contribution, we assess the efficiency of the alkali metals (Na, K, Rb and Cs) as A-site acceptor dopants in proton conducting BaZrO3 by first principles calculations. The calculated acceptor–proton complexes ...
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(Master thesis / Masteroppgave, 2016)The combination of solar energy and water splitting hydrogen production results in a feasible, prospective energy conversion and storage process—photoelectrochemical (PEC) water splitting. In this work, an all-solid-state ...
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(Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2015)Vacancy-mediated migration of Al in single-crystal zinc oxide (ZnO) is investigated using secondary-ion mass spectrometry (SIMS) combined with hybrid density-functional theory (DFT) calculations. A thin film of Al-doped ...
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(Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2017)A PTR-QiTOF instrument was deployed in the field in the vicinity of the CO2 Technology Center Mongstad (TCM) for measuring amines in ambient air. The observed single-to-double-digit pptv levels of dimethylamine (DMA) and ...
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(Master thesis / Masteroppgave, 2006)Kvikksølv har en rekke ugunstige effekter på menneskelig helse. Dette har de siste tiårene ført til at det har blitt gjennomført reduksjoner i kvikksølvutslipp. Det meste av mobilt kvikksølv i dag er gjort mobilt av ...
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(Master thesis / Masteroppgave, 2006)Hensikten med denne oppgaven var å bestemme kvikksølv i jord i et nedbørfelt. Kvikksølv er en langtransportert luftforurensing som slippes ut fra antropogene så vel som naturlige kilder. Kvikksølv på elementær form blir ...
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(Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2018)The mathematical foundation of the so-called extended coupled-cluster method for the solution of the many-fermion Schrödinger equation is here developed. We prove an existence and uniqueness result, both in the full ...
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(Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2019)n quantum chemistry, one of the most important challenges is the static correlation problem when solving the electronic Schrödinger equation for molecules in the Born--Oppenheimer approximation. In this article, we analyze ...
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(Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2014)We present the first analytic implementation of cubic and quartic force constants at the level of Kohn–Sham density-functional theory. The implementation is based on an open-ended formalism for the evaluation of energy ...