• 

  Structures of DMSO clusters and quantum cluster equilibrium (QCE) 

  Malloum, Alhadji; Conradie, Jeanet (Journal article; Tidsskriftartikkel; Peer reviewed, 2024-10-28)

  Dimethylsulfoxide (DMSO) clusters are crucial for understanding processes in liquid DMSO. Despite its importance, DMSO clusters have received negligible attention due to the complexity of their potential energy surfaces (PESs). In this work, we explored the PESs of the DMSO clusters from dimer to decamer, starting with classical molecular dynamics, followed by full optimizations at the PW6B95-D3/def2-TZVP ...
• 

  Transition metal azahemiporphycenes as singlet oxygen sensitizers 

  Alemayehu, Abraham; Gagnon, Kevin J.; Rousselin, Yoann; Schmallegger, Max; Borisov, Sergey M.; Ghosh, Abhik (Journal article; Tidsskriftartikkel; Peer reviewed, 2024)

  Using free-base tris( p -X-phenyl)corrole (X = H, Me, OMe) as starting materials and 4-aminotriazole as the nitrogen source, we used a DDQ-mediated, room-temperature strategy for generating isocorroles to obtain the corresponding 6-azahemiporphycenes, H2[X-AHP], one of which was structurally characterized with single-crystal X-ray diffraction analysis. The free-base ligands were readily derivatized ...
• 

  Associations of heart rate, cognitive function, and retinal vascular calibers with glomerular filtration rate (GFR) and age-related GFR decline in a healthy general population 

  Småbrekke, Silje (Doctoral thesis; Doktorgradsavhandling, 2025-04-07)

  Kronisk nyresykdom er en økende global helseutfordring, mye som følge av en aldrende befolkning samt bedre behandlinger av kroniske sykdommer som øker overlevelsesraten. Nyrefunksjonen, vurdert ved glomerulær filtrasjonsrate (GFR), avtar naturlig med alderen, men dette tas imidlertid ikke hensyn til i definisjonen av kronisk nyresykdom. Dette kan føre til overdiagnostisering hos personer med fysiologisk ...
• 

  Exploratory data science on supercomputers for quantum mechanical calculations 

  Dawson, WIlliam; Beal, Louis; Ratcliff, Laura Elizabeth; Stella, Martina; Nakajima, Takahito; Genovese, Luigi (Journal article; Tidsskriftartikkel; Peer reviewed, 2024-06-11)

  Literate programming—the bringing together of program code and natural language narratives—has become a ubiquitous approach in the realm of data science. This methodology is appealing as well for the domain of Density Functional Theory (DFT) calculations, particularly for interactively developing new methodologies and workflows. However, effective use of literate programming is hampered by old ...
• 

  Variational density functional perturbation theory for metals 

  Gonze, Xavier; Rostami, Samare; Tantardini, Christian (Journal article; Tidsskriftartikkel; Peer reviewed, 2024-01-30)

  Density functional perturbation theory (DFPT) is a well-established method to study responses of molecules and solids, especially responses to atomic displacements or to different perturbing fields (electric, magnetic). Like for density functional theory (DFT), the treatment of metals is delicate, due to the Fermi-Dirac (FD) statistics and electronic bands crossing the Fermi energy. At zero temperature, ...

Vis mer