Stacking two-dimensional (2D) materials into multi-layers or heterostructures, known as van der Waals (vdW) epitaxy, is an essential degree of freedom for tuning their properties on demand. Few-layer black phosphorus (FLBP), a material with high potential for nano- and optoelectronics applications, appears to have interlayer couplings much stronger than graphene and other 2D systems. Indeed, th...

We introduce a coarse-grained RNA model for molecular dynamics simulations, RACER (RnA CoarsE-gRained). RACER achieves accurate native structure prediction for a number of RNAs (average RMSD of 2.93 Å) and the sequence-specific variation of free energy is in excellent agreement with experimentally measured stabilities (R2 = 0.93). Using RACER, we identified hydrogen-bonding (or base pairing), b...

We have studied the fast relaxation kinetics of a small RNA hairpin tetraloop using time-resolved infrared spectroscopy. A laser-induced temperature jump initiated the relaxation by rapidly perturbing the thermal equilibrium of the sample. We probed the relaxation kinetics at two different wavenumbers, 1574 and 1669 cm (-1). The latter is due to the C6O6 carbonyl stretch of the base guanine and...

In this paper we report the first observation, through X-ray diffraction, of noncovalent uracil-uracil (U-U) dimeric π-stacking interactions in carbon nanotube (CNT)-based supramolecular assemblies. The directionally oriented morphology determined using atomic force microscopy revealed highly organized behavior through π-stacking of U moieties in a U-functionalized CNT derivative (CNT-U). We de...

Preceding NMR experiments show that the conformation of tandem GA base pairs, an important recurrent non-canonical building block in RNA duplexes, is context dependent. The GA base pairs adopt "sheared" N3(G)-N6(A), N2(G)-N7(A) geometry in the r(CGAG)(2) and r(iGGAiC)(2) contexts while switching to "imino" N1(G)-N1(A), O6(G)-N6(A) geometry in the r(GGAC)(2) and r(iCGAiG)(2) contexts (iC and iG ...

3D integrated circuits (3DICs) with through-silicon vias (TSVs) are an important direction for semiconductor-based products and “More than Moore” scaling. However, 3DICs bring simultaneous challenges of reliability (power and temperature in stacks of thinned die) as well as variability (performance and power) in advanced technology nodes. In this paper, we study variability-reliability interact...

Dimers of inclusion complexes were formed from a new cryptand and viologens (paraquats) driven by dipole-dipole and face-to-face pi-stacking interactions as shown by mass spectrometric characterization and X-ray analysis.

Consistent relative stacking interaction energies have been calculated for triply ionised dinucleotide structures in the g-gconformation. For UpAp, ApUp, CpAp and ApCp , the stacking energies in the ZKE approximation including zeropoint energies were found to be -0.031, -0.028, -0.033, -0.033 +/0.001 h, respectively. The corresponding free energy values at 298.15 K were found to be: -0.017, -0....

Incorporation of naphthalene diimide moieties as side chains of short amphiphilic peptide results in the formation of fibrils that exhibit substantial intermolecular π-stacking interactions. These interactions can be manipulated without affecting the structure. The new system is suggested as a first step towards functional self-synthesizing materials.