We have obtained empirical pseudopotential parameters for α-Sn and employed the pseudopotential method along with the virtual crystal approximation to model GeSn and SiGeSn alloys. The calculated direct and indirect band gaps of GeSn and SiGeSn show good agreement with experimental data at 300K available till date. The derived pseudopotential parameter set was used to extract various band struc...

A spiro[5.5]ketal library embodying the core structure of numerous biologically active natural products was synthesized employing a double intramolecular hetero Michael reaction as a key transformation.

A simulation study is carried out on the hetero-structure complementary (p-p-p-n) IMPATT oscillator for Terahertz power generation. It is observed that hetero-structure GaN/AlGaN IMPATT may generate a pulsed power density of ~8x10 Wm with an efficiency of 11%, whereas it’s flatly doped counterpart is capable of delivering a pulsed power density of only 3x10 Wm with 7% efficiency. The total para...

We report the tailoring of the electronic structures of various structural phases of phosphorene (α-P, β-P, γ-P and δ-P) based homo- and hetero-bilayers through in-plane mechanical strains, vertical pressure and transverse electric field by employing density functional theory. In-plane biaxial strains have considerably modified the electronic bandgap of both homo- and hetero-bilayers while vert...

The lateral ribosomal stalk is responsible for the kingdom-specific binding of translation factors and activation of GTP hydrolysis during protein synthesis. The eukaryotic stalk is composed of three acidic ribosomal proteins P0, P1 and P2. P0 binds two copies of P1/P2 hetero-dimers to form a pentameric P-complex. The structure of the eukaryotic stalk is currently not known. To provide a better...

Neutron diffraction with isotopic substitution (NDIS) experiments and molecular dynamics (MD) simulations have been used to characterize the structure of aqueous guanidinium carbonate (Gdm2CO3) solutions. The MD simulations found very strong hetero-ion pairing in Gdm2CO3 solution and were used to determine the best structural experiment to demonstrate this ion pairing. The NDIS experiments conf...