A new ligand architecture based on quinoline/pyridine attached ortho to the amine functionality on an aniline, which is coupled to another quinoline unit has been prepared. Ligands <b>L1</b> and <b>L2</b> have been complexed with CF₃ and C₂F₅ ligated nickel centers. The resulting complexes have been extensively studied by NMR spectroscopy (on ¹H, ...

The free-particle propagator, a key operator in various algorithms for simulating the time evolution of the Schrödinger equation, is studied. A multiscale approximation of this propagator is constructed, representing the semigroup associated with the free-particle Schrödinger operator in a multiwavelet basis. This representation involves integrals of highly oscillatory functions. These integrals are ...

Transition metal complexes (TMCs) play a key role in several areas of high interest, including medicinal chemistry, renewable energies, and nanoporous materials. The development of TMCs enabling these technologies remains challenged by the need to optimize multiple properties within very large chemical spaces, in which the thirty transition metals can be combined with a virtually infinite number of ...

Parasites in fish muscle present a significant problem for the seafood industry in terms of both quality and health and safety, but the low contrast between parasites and fish tissue makes them exceedingly difficult to detect. The traditional method to identify nematodes requires removing fillets from the production line for manual inspection on candling tables. This technique is slow, labor intensive ...

Considered herein is a particular nonlinear dispersive stochastic system consisting of Dirac and Klein-Gordon equations. They are coupled by nonlinear terms due to the Yukawa interaction. We consider a case of homogeneous multiplicative noise that seems to be very natural from the perspective of the least action formalism. We are able to show existence and uniqueness of a corresponding Cauchy problem ...

Here we present an effective nickel-catalyzed carbonylative cross-coupling for direct access to alkyl aryl ketones from readily accessible redox-activated tetrachlorophthalimide esters and aryl boronic acids. The methodology, which is run employing only 2.5 equivalents of CO and simple Ni(II) salts as the metal source, exhibits a broad substrate scope under mild conditions. Furthermore, this ...

The mechanistic details of the asymmetric Ni-catalyzed reductive cyclization/carboxylation of alkenes with CO2 have been revisited using DFT methods. Emphasis was put on the enantioselectivity and the mechanistic role of Lewis acid additives and in situ formed salts. Our results show that oxidative addition of the substrate is rate-limiting, with the formed Ni(II)-aryl intermediate preferring a ...

Over recent years, we have been living under a pandemic, caused by the rapid spread of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV2). One of the major virulence factors of Coronaviruses is the Non-structural protein 1 (Nsp1), known to suppress the host cells protein translation machinery, allowing the virus to produce its own proteins, propagate and invade new cells. To ...

A symbolic C++ library—Tinned—has been developed for symbolic differentiation and manipulation in response theory. By recognizing different key building blocks in the density matrix-based (Thorvaldsen et al., J. Chem. Phys. 2008, 129, 214108) and coupled-cluster response theories, we have implemented their corresponding C++ symbolic classes, including but not limited to one- and two-electron ...

Ground-state and time-dependent density functional theory (TDDFT) calculations with the long-range-corrected, Coulomb-attenuating CAMY-B3LYP exchange-correlation functional and large, all-electron STO-TZ2P basis sets have been used to examine the potential “inverse hypercorrole” character of meso-p-nitrophenyl-appended dicyanidocobalt(III) corrole dianions. The effect is most dramatic for ...