Owing to their molecular building blocks, yet highly crystalline nature, metal–organic
frameworks (MOFs) sit at the interface between molecule and material. Their diverse …

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 …

Ultrafast processes in light-absorbing proteins have been implicated in the primary step in
the light-to-energy conversion and the initialization of photoresponsive biological functions …

Two are better than one: Quantum mechanics/molecular mechanics (QM/MM) methods are
the state‐of‐the‐art computational technique for treating reactive and other “electronic” …

We present the theoretical and technical foundations of the Amsterdam Density Functional
(ADF) program with a survey of the characteristics of the code (numerical integration, density …

This paper briefly reviews the current status of the most popular methods for combined
quantum mechanical/molecular mechanical (QM/MM) calculations, including their …

The outstandingly rapid scientific and technological development of metallocene-based
catalysts for olefin polymerization is a perfect example of the successful application of …

N-heterocyclic carbene ligands IMes (1), SIMes (2), IPr (3), SIPr (4), and ICy (5) react with Ni
(CO) 4 to give the saturated tricarbonyl complexes Ni (CO) 3 (IMes)(8), Ni (CO) 3 (SIMes)(9) …

N-heterocyclic (NHC) ligands constitute a new class of ligands that is going to commonly be
used in organometallic chemistry. Nevertheless, detailed understanding of the bonding …

Methanotrophs are bacteria that live on methane as their only source of carbon. 1 The first
step in their utilization of this simplest of all hydrocarbons is its selective conversion to …