Natural bond orbital (NBO) analysis is one of many available options for 'translating'
computational solutions of Schrödinger's wave equation into the familiar language of …

Although recent years have witnessed significant advances in the development of catalytic,
enantioselective halofunctionalizations of alkenes, the related dihalogenation of olefins to …

The development of new catalytic reactions that perform chemical transformations with high
selectivity and efficiency is a key goal in chemical research. Many new reactions are …

Während in den letzten Jahren signifikante Fortschritte bei der Entwicklung katalytischer,
enantioselektiver Halogenfunktionalisierungen von Alkenen erzielt wurden, ist die …

Whereas the cluster [Mo3S4 (acac) 3 (py) 3]+([1]+, acac= acetylacetonate, py= pyridine)
reacts with a variety of alkynes, the cluster [W3S4 (acac) 3 (py) 3]+([2]+) remains unaffected …

Quantum chemical calculations using DFT at the B3LYP level have been carried out for the
reaction of ethylene with the group-7 compounds ReO2 (CH3)(CH2)(Re1), TcO2 …

Quantum chemical calculations using density functional theory (B3LYP) were carried out to
elucidate the reaction pathways for ethylene addition to the chromium and molybdenum …

Methyltrioxorhenium (MTO)-catalyzed transfer of a methylene group to styrene has been
computationally found to preferably follow a stepwise mechanism to give …

Quantum chemical calculations employing density functional theory (B3LYP) have been
carried out to elucidate the reaction pathways for ethylene addition to iridium [IrO2CH3CH2] …

Quantum chemical calculations employing density functional theory (B3LYP) were carried
out to compare the preference of [3+ 2] versus [2+ 2] cycloadditions of ethylene to WO2 …