Heterogeneous single-site catalysts consist of isolated, well-defined, active sites that are
spatially separated in a given solid and, ideally, structurally identical. In this review, the …

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 …

The present review is concerned with quantum mechanical electronic structure calculations
on metal− organic frameworks (MOFs) to elucidate their properties and functionalities. There …

The fabrication of novel porous materials remains of great interest because of their intriguing
architectures, various properties, and promising applications. As typical porous materials …

Metal organic framework is one of the heterogeneous solid catalysts that has been exploited
for wide range of applications in the past decades, next to zeolites. Amongst many …

Catalytic fast pyrolysis using the zeolite ZSM-5 is an attractive process for converting
lignocellulosic biomass into fuels and chemicals. Ga-modified ZSM-5 has demonstrated …

In this work, the mechanism of malachite green (MG) interaction has been evaluated by the
density functional theory (DFT) calculation over a metal–organic framework/graphene …

We performed ONIOM QM/MM calculations to understand how ethane is hydroxylated and
ethanol is converted to acetaldehyde by an oxoiron (IV) species generated within an iron …

The composite of hierarchical faujasite nanosheets and zeolitic imidazolate framework-8
(Hie-FAU–ZIF-8) has been successfully prepared via a stepwise deposition of ZIF-8 on …

The α-aminonitriles are versatile building blocks in the synthesis of natural or artificial amino
acids as well as important intermediates in organic synthesis. For their synthesis, the three …