After conquering the atomic structure about a century ago, chemists have been largely
interested in understanding the concept of chemical bond and the formation of a molecule …

Conspectus The great diversity and richness of transition metal chemistry, such as the
features of an open d-shell, opened a way to numerous areas of scientific research and …

Biomass based active adsorbent can be prepared by activation process to adsorb dyes. In
this study, using macroalgae as raw material, the biomass based activated carbon material …

We explore in detail the structural, mechanical, and thermodynamic properties of a coarse-
grained model of DNA similar to that recently introduced in a study of DNA nanotweezers …

This review highlights, among others, the following reports in the field of computational
chemistry mostly for the years 2006 and 2007:(i) challenges to the authority of the B3LYP …

Despite the ubiquity of stacking interactions between heterocycles and aromatic amino acids
in biological systems, our ability to predict their strength, even qualitatively, is limited. On the …

Organic solid‐state fluorescent materials have exhibited great potential application in
optoelectronics, imaging, sensing, and security printing. However, the conventional …

The Second Edition demonstrates how computational chemistry continues to shed new light
on organic chemistry The Second Edition of author Steven Bachrach's highly acclaimed …

We have created a benchmark set of quantum chemical structure–energy data denoted as
UpU46, which consists of 46 uracil dinucleotides (UpU), representing all known 46 RNA …

High-quality quantum-mechanical methods are used to examine how substituents tune π–π
interactions between monosubstituted benzene dimers in parallel-displaced geometries …