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The predominantly populated conformation of carbohydrates in solution does not necessarily represent the biologically active species; rather, any conformer accessible without too large an energy penalty may be present in a biological pathway. Thus, the conformational preferences of a naphthyl xyloside, which initiates in vivo synthesis of antiproliferative glycosaminoglycans, have been studied by
A mechanical failure of a single component is sufficient to cause a solid oxide fuel cell (SOFC) breakdown. As an unfavorable issue for interfering the stable operation of SOFCs, thermal stress stemming from temperature gradient and mechanical mismatch can result in crack damage. Therefore, it is strongly significant to clarify the relationship of mechanical properties of the cell materials with dA mechanical failure of a single component is sufficient to cause a solid oxide fuel cell (SOFC) breakdown. As an unfavorable issue for interfering the stable operation of SOFCs, thermal stress stemming from temperature gradient and mechanical mismatch can result in crack damage. Therefore, it is strongly significant to clarify the relationship of mechanical properties of the cell materials with d
Computational methods gained a widespread use in drug discovery. Understanding conformational dynamics of protein and mechanisms of protein-ligand binding are two major areas in drug discovery. Molecular dynamics (MD) simulation have been routinely used to study conformational dynamics of protein and mechanisms of protein-ligand binding. In classical MD simulation, the system often remains stuck i
Iron Carbene SensitizersCurrently, Iron Carbene Sensitizers are a big part of research in our group, where the electronic properties of iron complexes are studied and adjusted. Using strongly σ-donating N-heterocyclic carbene (NHC) ligands, the aim is to alter the energy of electronic states in iron complexes, making them potential candidates as photosensitizers in solar cells. Because of abundanc
https://www.cas.lu.se/research/organic-chemistry/waernmark-group - 2026-07-03
Hydrogen has been proposed as a possible fuel for automotive applications. Methanol is one of the most efficient ways to store and handle hydrogen. By catalytic reformation it is possible to convert methanol into hydrogen and carbon monoxide. This paper reports an experimental investigation of Reformed Methanol Gas as Homogeneous Charge Compression Ignition (HCCI) engine fuel. The aim of the exper
For a detailed understanding of the function of photosystem II (PSII), a molecular structure is needed, The crystal structure has not yet been determined, but the PSII reaction center proteins D1 and D2 show homology with the L and M subunits of the photosynthetic reaction center from purple bacteria, We have modeled important parts of the D1 and D2 proteins on the basis of the crystallographic st
Maritime transport faces increasing pressure to reduce its greenhouse gas emissions to be in accordance with the Paris Agreement. For this to happen, low- and zero-carbon energy solutions need to be developed. In this paper we draw on sustainability transition literature and introduce the technological innovation system (TIS) framework to the field of maritime transportation research. The TIS appr
The interaction of antikaons with nucleons and nuclei in the low-energy regime represents an active research field in hadron physics with still many important open questions. The investigation of light kaonic atoms is, in this context, a unique tool to obtain precise information on this interaction. The energy shift and broadening of the lowest-lying states of such atoms, induced by the kaon-nucle
The typical catalyst layers (CLs) in proton exchange membrane fuel cells (PEMFCs) are fabricated as random heterogeneous composites to meet the multifunctional requirements of transport phenomena and electrochemical activity. The employment of Pt nano-particles, carbonaceous substrates and Nafion ionomers in CLs allows effective diffusion of hydrogen and oxygen, transport and phase change of water
Hybrid energy systems have become a promising strategy for enhancing power utilization efficiency while preserving ecology. Previous research has predominantly focused on developing models with fixed ecological constraints. However, the fixed ecological constraints overlook dynamic ecological uncertainty and its interaction with operation decisions. This study proposes adaptive operating rules for
Recently, to reach zero emission levels, some new energy systems based on fuel cells have been developed. This paper presents a review of investigations of these systems by thermodynamics performance, mainly, energy and exergy analysis. With energy analysis, the performance of an energy conversion system cannot be effectively and accurately evaluated. But exergy analysis complements and reinforces
This master thesis describes the product development process of a storage solution for a reusable auto injector concept consisting of a reusable unit and a disposable unit that contains the drug. The purpose was to understand the users and the environment that the injector is used in to investigate in the possibilities of creating added value in a storage solution concept. The project was carried
Developing high-temperature proton exchange membranes (HT-PEMs) that simultaneously achieve high proton conductivity, strong phosphoric acid (PA) retention, and long-term chemical stability remains a major challenge, particularly due to PA-induced plasticization and radical-induced oxidative degradation. Here, we develop a side-chain engineering strategy to decouple PA-binding sites from the polym
The interaction of antikaons with nucleons and nuclei in the low-energy regime represents an active research field in hadron physics with still many important open questions. The investigation of light kaonic atoms, in which one electron is replaced by a negatively charged kaon, is a unique tool to provide precise information on this interaction; the energy shift and the broadening of the low-lyin
Energigemenskaper lyfts som en del i omställningen till ett mer hållbart energisystem, där lokal produktion, lagring och delning av energi kan öka användningen av förnybar energi. Samtidigt innebär ny teknik en ökad klimatpåverkan i tillverkningsskedet, vilket gör att den totala klimatnyttan inte är självklar. Idag är det svenska elsystemet redan till stor del fossilfritt och förutsättningarna ski
The thesis comprises an analysis of the heat transfer phenomenon in solid oxide fuel cells (SOFCs) and a description of various transport phenomena in a solid oxide electrolysis cell. Both devices are encompassed under the solid oxide electrochemical cell concept. Moreover, a CFD model of an SOEC was developed to study the behavior of the cell under different conditions of operating and structural
We have studied van der Waals contacts of the carotenoid rhodopin glucoside (RG) with the bacteriochlorophyll pigments absorbing at 800 nm (B800) in the crystal structure of Rhodopseudomonas acidophila, and the hydrogen positions were determined from quantum chemical calculations at the Hartree–Fock (6-31G) level. We have found strong evidence for hydrogen bonding between the B800 BChl and th
Ensuring close control of critical quality attributes (CQAs), such as post-translational modifications (PTMs), in therapeutic monoclonal antibodies (mAbs) is essential for maintaining function and batch homogeneity in large-scale production. Common PTMs include deamidation, fragmentation, oxidation, charge variants, and glycosylations. This study aimed to evaluate CQA variations and correlate the
