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A computational method to simulate bimolecular quenching reactions using coarse-grained reaction-diffusion dynamics is presented and applied to the quenching of molecular photosensitizers in solution. The simulations describe photoinduced reactions involving explicit excited states of light-harvesting species together with intrinsic deactivation, as well as collision quenching from separate quench
Probing the internal structure of crystalline materials is vital for understanding and optimizing their functional properties, especially in semiconductors and multiferroics, where nanoscale distortions such as strain and lattice tilt can dramatically affect performance. Among various characterization tools, X-ray diffraction imaging offers a unique combination of deep penetration, nondestructive
Purpose: The Extremely Preterm Infants in Sweden Study (EXPRESS) followed a national cohort of extremely preterm born (EPT, i.e. <27 weeks) children until 12 years of age. This study aimed to investigate the longitudinal development of visual acuity (VA) in children born EPT, explore the predictive value of early visual assessments, and evaluate risk factors for visual impairment at the age of 12
Introduction: Adnexal surgery is one of the most common surgeries performed in women. Minimally invasive methods are on the rise globally as they have been shown to decrease surgical morbidity compared with abdominal surgery. Adnexal surgery by vaginal natural orifice transluminal endoscopic surgery (vNOTES) is the latest innovation. It combines the vaginal approach and endoscopy via the vagina. L
The iron carbene complex [FeII(btz)3](PF6)2 (where btz = 3,3′-dimethyl-1,1′-bis(p-Tolyl)-4,4′-bis(1,2,3-Triazol-5-ylidene)) has been synthesized, isolated, and characterized as a low-spin ferrous complex. It exhibits strong metal-To-ligand charge transfer (MLCT) absorption bands throughout the visible spectrum, and excitation of these bands gives rise to a 3MLCT state with a 528 ps excited-state l
The excited state dynamics of solvated [Fe(bpy)(CN)4]2-, where bpy = 2,2′-bipyridine, show significant sensitivity to the solvent Lewis acidity. Using a combination of optical absorption and X-ray emission transient spectroscopies, we have previously shown that the metal to ligand charge transfer (MLCT) excited state of [Fe(bpy)(CN)4]2- has a 19 picosecond lifetime and no discernable contribution
The composition and carbon nanostructure of soot are important parameters influencing health and climate effects, and the efficacy of soot mitigation technologies. We used laser-vaporization, electron-ionization aerosol mass spectrometry (or SP-AMS) to systematically investigate relationships between aerosol mass spectra, carbon nanostructure (HRTEM), and composition (thermal-optical carbon analys
In both the Geographic Information (Geo) and Building Information Modelling (BIM) domains, it is widely acknowledged that the integration of data from both domains is beneficial and a crucial step in facing the multi-disciplinary challenges of our built environment. The result of this integration - which can broadly be termed GeoBIM -could answer questions such as identifying an appropriate Heatin
Iron N-heterocyclic carbene (NHC) complexes have received a great deal of attention recently because of their growing potential as light sensitizers or photocatalysts. We present a sub-ps X-ray spectroscopy study of an FeIINHC complex that identifies and quantifies the states involved in the deactivation cascade after light absorption. Excited molecules relax back to the ground state along two pat
An investigation into the implementation state of open standards in software is currently ongoing through the ISPRS/EuroSDR 'GeoBIM benchmark 2019' initiative, which kicked off earlier this year. The benchmark activity provides a way of assessing and comparing the functionality of different software packages in GIS and BIM in terms of their ability to handle standardised data (IFC and CityGML) and
In both the Geo and BIM domains, it is widely acknowledged that the integration of geo-data and BIM-data is beneficial and a crucial step in facing the multi-disciplinary challenges of our built environment. The result of this integration - broadly termed as GeoBIM - has a range of potential uses from district study to road safety. However, from the data perspective, this integration raises the qu
The aim of this paper is to present a proposal for a national building standard in Sweden. We define requirements for the proposed standard, e.g., it should support development of 3D city models, connect to building information models (BIM) and national registers and be based on a national classification system for the urban environment. Based on these requirements we develop an Application Domain
The integration of geoinformation with BIM (GeoBIM) is critical to underpin solutions to many city-related challenges. However, to achieve an effective integration it is necessary to consider not only data and technical options but also current practice and users’ needs. This paper describes work carried out within the EuroSDR-GeoBIM project to address this challenge. After investigating potential
An unbroken digital data flow would save substantial resources in the built environment process. In this study, which is part of a larger Swedish project, data delivery specifications and methods to integrate BIM and geodata are developed and tested with the aim to facilitate such an unbroken data flow. The main focus areas of the study are: (1) specifications that enables building permission appl
Ultrafast dynamics of photoinduced charge transfer processes in light-harvesting systems based on Earth-abundant transition metal complexes are of current interest for the development of molecular devices for solar energy conversion applications. A combination of ultrafast spectroscopy and first principles quantum chemical calculations of a recently synthesized iron carbene complex is used to eluc
ConspectusThe photophysics and photochemistry of transition metal complexes (TMCs) has long been a hot field of interdisciplinary research. Rich metal-based redox processes, together with a high variety in electronic configurations and excited-state dynamics, have rendered TMCs excellent candidates for interconversion between light, chemical, and electrical energies in intramolecular, supramolecul
According to the Swedish higher ordinance of education the development of autonomy of PhD students is of high importance. Graduates should be able to formulate new ideas and to independently assess and evaluate scientific results. Therefore it is interesting to investigate how the relationship between student and supervisor impacts the development of autonomy. In this work, we have evaluated the i
Iron-carbene complexes show considerable promise as earth-abundant light-harvesters, and adsorption onto nanostructured TiO2 is a crucial step for developing solar energy applications. Intrinsic electron injection capabilities of such promising FeII N-heterocyclic complexes (Fe-NHC) to TiO2 are calculated here, and found to correlate well with recent experimental findings of highly efficient inter
