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 …

Sumanene is a buckybowl molecule that is continuously attracting the attention of the
scientific community because of its unique geometrical and physicochemical properties. This …

Hollow nanostructured materials are widely used in catalysis. Besides the large surface
area, well-defined active sites, and delimited cavities, the favorable catalytic performance of …

Hydrogenation of carbon–oxygen bonds is extensively used in organic synthesis. However,
a high partial pressure of hydrogen or the presence of excess hydrogen is usually essential …

This study aims to cast light on the physico-chemical nature and energetics of interactions
between the nucleobases and water/DMSO molecules which occurs through the non …

This study aims to cast light on the nature of interactions and cooperativity that exists in
linear dimethyl sulfoxide (DMSO) clusters using dispersion corrected density functional …

The nature of interactions between the neutral, charged and substituted cubane, within
cucurbituril host were analyzed employing the dispersion corrected density functional …

Deep eutectic solvents (DES) have received substantial applications and development in
the field of green chemistry during the last decade. Using computational density functional …

Optical, structural, electronic, and energetic properties of tetraphenyl (hydroxyl) imidazole
were carried out using B3LYP-D3/6-311G (d, p) theoretical level. Complexation of imidazole …

The encapsulation of nucleobases inside CB7 has gained prominence due to its use as
anticancer and antiviral drugs. With this respect, the nonconvalent interactions existing in the …