For I-(H 2 O) 4 cluster, it has long believed that the C 4 symmetry structure is most stable isomer at low temperature. However, calculated vibrational spectra values using ab initio disagree with experimental values. Therefore, we calculated the structure of I-(H 2 O) 4 using extensive ab initio calculation. Hence, we found most stable isomer for I-(H 2 O) 4 at low temperature. The isomer has ...

We present a new linear scaling ab initio total energy electronic structure calculation method based on a divide-and-conquer strategy. This method is simple to implement, easy to parallelize, and produces accurate results when compared with direct ab initio methods. The new method has been tested on nanosystems with up to 15 000 atoms using up to 8000 processors. (Some figures in this article a...

Protein inter-residue contacts are of great use for protein structure determination or prediction. Recent CASP events have shown that a few accurately predicted contacts can help improve both computational efficiency and prediction accuracy of the ab inito folding methods. This paper develops an integer linear programming (ILP) method for consensus-based contact prediction. In contrast to the s...

Recent experiments aiming to produce TiO2 nanostructures have been riddled with complications. It has been found that an undesired reaction occurs with the water used in the flaking process producing a sulphurous smell. This product suggests the production of TiOxS2−x in the layered crystal structure. This nanostructure has great potential benefits for the construction of semiconductor devices ...

Experimental detection and validation of miRNAs is a tedious, time-consuming, and expensive process. Computational methods for miRNA gene detection are being developed so that the number of candidates that need experimental validation can be reduced to a manageable amount. Computational methods involve homology-based and ab inito algorithms. Both approaches are dependent on positive and negativ...