The synthesis of novel 5,7-diaryl and diheteroaryl indoles has been explored via efficient double Suzuki–Miyaura coupling. The method notably employs a low catalyst loading of Pd(PPh₃)₄ (1.5 mol%/coupling) and water as the reaction solvent to obtain 5,7-diarylated indoles without using N-protecting groups in up to 91% yield. The approach is also suitable for N-protected and ...

We investigate the effect of relativity on harmonic vibrational frequencies. Density functional theory (DFT) calculations using the four-component Dirac–Coulomb Hamiltonian have been performed for 15 hydrides (H₂X, X = O, S, Se, Te, Po; XH₃, X = N, P, As, Sb, Bi; and XH₄, X = C, Si, Ge, Sn, Pb) as well as for HC≡CPbH₃. The vibrational frequencies have been ...

Nearly a half-century after Gouterman classified the UV–vis–NIR spectra of porphyrin derivatives as normal, hyper, or hypso, we propose a heretofore unsuspected “mechanism” underlying hypso spectra. Hypsoporphyrins, which exhibit blueshifted optical spectra relative to normal porphyrins (such as Zn porphyrins), typically involve dn transition metal ions, where n > 6. The spectral blueshifts have ...

We derive upper bounds on the complexity of ReLU neural networks approximating the solution maps of parametric partial differential equations. In particular, without any knowledge of its concrete shape, we use the inherent low dimensionality of the solution manifold to obtain approximation rates which are significantly superior to those provided by classical neural network approximation results. ...

The Arctic marine realm is being transformed due to the anthropogenically-induced climate change. In the Arctic, the effects of climate change are intensified due to polar amplification and have led to processes in the ocean such as sea-ice retreat, ocean acidification and the increased presence of boreal species referred to as ‘Atlantification’. This thesis presents rare investigations of marine ...

Computer-aided detection, localization, and segmentation methods can help improve colonoscopy procedures. Even though many methods have been built to tackle automatic detection and segmentation of polyps, benchmarking of state-of-the-art methods still remains an open problem. This is due to the increasing number of researched computer vision methods that can be applied to polyp datasets. Benchmarking ...

This thesis introduces the MAR databases as marine-specific resources in the genomic landscape. Paper 1 describes the curation effort and development leading to the MAR databases being created. It results in the highly valued reference database MarRef, the broader MarDB, and the marine gene catalog MarCat. Definition of a marine environment, the curation process, and the Marine Metagenomics Portal ...

Automatic mapping of land cover in remote sensing data plays an increasingly significant role in several earth observation (EO) applications, such as sustainable development, autonomous agriculture, and urban planning. Due to the complexity of the real ground surface and environment, accurate classification of land cover types is facing many challenges. This thesis provides novel deep learning-based ...

Oligopyrroles form a versatile class of redox-active ligands and electron reservoirs. Although the stabilization of radicals within oligopyrrolic π systems is more common for macrocyclic ligands, bidentate dipyrrindiones are emerging as compact platforms for one-electron redox chemistry in transition-metal complexes. We report the synthesis of a bis(aqua) palladium(II) dipyrrindione complex and its ...

Capture of CO₂ by amines is an attractive synthetic strategy for the formation of carbamates. Such reactions can be mediated by superbases, such as 1,1,3,3-tetramethylguanidine (TMG), with previous implications that zwitterionic superbase–CO₂ adducts are able to actively transfer the carboxylate group to various substrates. Here we report a detailed investigation of zwitterionic ...