Multireference Fock Space Coupled-Cluster Method for the (3,0) Sector.

This work reports an implementation of a novel realization of the multireference coupled cluster theory formulated in Fock space. Extending the previous formulation carried out in the (1,1) [M. Musial, R.

NMR Spectroscopy and Multiscale Modeling Shed Light on Ion-Solvent Interactions and Ion Pairing in Aqueous NaF Solutions.

The balance between ion solvation and ion pairing in aqueous solutions modulates chemical and physical processes from catalysis to protein folding. Yet, despite more than a century of investigation, experimental determination of the distribution of ion-solvation and ion-pairing states remains elusive, even for archetypal systems like aqueous alkali halides. Here, we combine nuclear magnetic resonance (NMR) spectroscopy and multiscale modeling to disentangle ion-solvent interactions from ion pairing in aqueous sodium fluoride solutions.

Trace Elements Anomalous Concentrations in Building Materials-The Impact of Secondary Mineralisation Processes.

The Pb, Cr, Cd, Ni, Zn, Cu, Co, As, Sr, Ba, and Zr content has been determined in the tested rock raw materials. The concentration of cadmium (Cd) was found to be elevated in all types of rock materials and was found on average to be: 1.39 mg/kg in limestones, 0.

Fock Space Coupled-Cluster Method for the Ground and Excited States of the NaMg Molecular Cation.

This study presents a theoretical investigation of the potential energy curves (PECs) and spectroscopic constants of the NaMg molecular cation using the intermediate Hamiltonian Fock space coupled-cluster method with singles and doubles within the (2,0) sector [IH-FS-CCSD(2,0)]. The NaMg cation has gained scientific interest due to its potential applications in ultracold chemistry, yet it remains experimentally unexplored. We computed 20 lowest-lying PECs and assigned them to 10 dissociation limits.