The fields of theoretical and computational chemistry have come a long way since their
inception in the mid-20th century. Fifty years ago, only rudimentary approximations for very …

This Account describes how attractive interactions of aromatic rings with other groups can
influence and control the stereoselectivity of many reactions. Recent developments in theory …

Looking backward at the beginning of the new millennium, dramatic progress in the scope
and the accuracy of quantum chemistry can be seen, particulary when current applications …

For at least 20 years, high-accuracy quantum chemistry has been an indispensable tool for
analyzing mechanisms of chemical reactions. The calculated energetics can often be …

Conspectus The standard method of screening ligands for selectivity in asymmetric,
transition metal-catalyzed reactions requires experimental testing of hundreds of ligands …

[FeIII (L-N4Me2) Cl2]+(1, L-N4Me2= N, N′-dimethyl-2, 11-diaza [3.3](2, 6) pyridinophane)
is an active catalyst for cis-dihydroxylation of various types of alkenes with oxone at room …

Supramolecular chemistry has grown into a major scientific field over the last thirty years and
has fueled numerous developments at the interfaces with biology and physics, clearly …

Density functional theory (DFT) and density functional theory/molecular mechanics
(DFT/MM) methods are useful tools in modern homogeneous catalysis. Calculation, with its …

The origin of regioselectivity in rhodium diphosphine catalyzed hydroformilation was
investigated by means of hybrid QM/MM calculations using the IMOMM method. The roles of …

One of the largest challenges for quantum chemistry today is to obtain accurate results for
large complex molecular systems, and a variety of approaches have been proposed recently …