In two recent combined experimental and computational studies, the optimal cage for each endohedral metallofullerene within the families Ti@C2n and Ca@C2n has been identified and key aspects of the intriguing growth mechanisms of fullerenes were unravelled....
The catalytic hydrolysis of propylene oxide in ZSM-5 was investigated using multi-layered ADF/DFTB calculations with QUILD. Using dispersion-corrected DFT (BP86-D3) at the high level and third-order DFTB (DFTB3) at the low level, both monopropylene glycol and dipropylene...
The Os(fipz)(tfa)(CO)3 (tfa = trifluoroacetate, fipz=3-trifluoromethyl-5-(1-isoquinolinyl)-1,2-pyrazole) complex shows excitation-dependent emission quantum yield. The higher-energy excitation (< 340 nm) contributes more to phosphorescence than fluorescence, implying stronger intersystem crossing (ISC) for highly excited singlet states. Theoretical...
Understanding of the structural, and kinetic behavior of the sulfur cathode materials are crucial for designing high performance Li-S batteries. In a recent study, ReaxFF molecular dynamics simulations has been utilized to study sulfur cathode...
Methylaluminoxane (MAO) is one of the most commonly utilized co-catalysts in the single-site production of polyolefins catalyzed by metallocenes. However, its exact structure has eluded experimental characterization because of the dynamic equilibrium between various species...
Lithium released from the anode is a highly exothermic process in lithium-sulfur batteries, and as such can lead to reactions with the electrolyte. In a recent ReaxFF study, the lithium discharge from a single-walled carbon...
The catalytic oxydation of DMSO has been established with ruthenium polyoxometalates (POMs). The catalytic cycle has been revealed through a combination of experiments and theory, with the key intermediate established by relativistic DFT calculations as a POM-dimer...
A combined experimental and theoretical exploration of uranyl nanoclusters is the recent cover piece of Chem. Eur. J. Uranyl polyoxometalates from 28 units (U28) form nanocapsules that are stabilized by the anion they encapsulate. In this study...
Accurate modeling of chemical reactions in realistic aqueous environments calls for an efficient multi-scale quantum mechanical/molecular mechanical (QM/MM) approach. However, since solvent molecules diffuse in and out of the region of interest, new adaptive approaches...
Bonding interactions in non-classical hydride/dihydrogen molybdocenes and their interconversion to trihydrides have been analyzed with ETS-NOCV in a recent inside-cover featured article. Ansa-bridges with a small bite angle make the Mo center more sterically available, favoring the...