In this work, we review recent extensions of the density functional tight binding (DFTB)
methodology and its application to organic and biological molecules. DFTB denotes a class …

During the past decades, quantum mechanical methods have undergone an amazing
transition from pioneering investigations of experts into a wide range of practical …

D-arabinofuranose (2), as well as many plants, which produce polysaccharides rich in L-
arabinofuranose (3) 11− 14 and D-fructofuranose (4). 6 Other examples include the …

Arabidopsis thaliana cell-wall invertase 1 (AtCWIN1), a key enzyme in sucrose metabolism
in plants, catalyzes the hydrolysis of sucrose into fructose and glucose. AtCWIN1 belongs to …

We designed novel 4′-modified 2′-deoxy-2′-fluorouridine (2′-FU) analogues with the
aim to improve nuclease resistance and potency of therapeutic siRNAs by introducing 4′-C …

The adsorptions of toxic gases including NO 2, HCN, HCHO and CO molecules on the
pristine and amine functionalized (5, 0) single-wall boron nitride nanotubes (BNNTs) are …

Defects in materials significantly alter their electronic and structural properties, which affect
the performance of electronic devices, structural alloys, and functional materials. However …

The self-consistent charge density functional tight binding (SCC-DFTB) method has been
applied to hydroxide water clusters and a hydroxide ion in bulk water. To determine the …

Carbohydrate dynamics plays a vital role in many biological processes, but we are not
currently able to probe this with experimental approaches. The highly flexible nature of …

Neglect of diatomic differential overlap (NDDO) and self-consistent density-functional tight-
binding (SCC-DFTB) semiempirical models commonly employed in combined quantum …