Article presents a rigorous and systematic study of the band alignment of semiconductors in aqueous solutions by contrasting a range of hybrid explicit/implicit models against explicit atomistic simulations based on density-functional theory.

Article reporting the change in the transient absorption characteristics of monolayer MoS2 and the modified PL emission characteristics in a monolayer MoS2–GaN (0001) heterostructure due to the coupling of carriers with the phonon modes and the energy exchange at the interface. The results demonstrate the relevance of interface coupling between the semiconductors for the development of optical and electronic applications.

Article introducing the quasiharmonic approximation three-phonon method to calculate the thermodynamic properties of both nonmetallic and metallic compounds. This study demonstrates that QHA3P is an ideal framework for the high-throughput prediction of finite-temperature material properties, combining the accuracy of QHA with the computational efficiency of SC-QHA.

Article describes experiment where a coupled resonant acoustic waveguide (CRAW) in a phononic crystal (PnC) was engineered to manipulate the propagation of ultrasonic waves within a conventional phononic bandgap for wavelength division multiplexing.

This article presents a new type of bimodal contrast agent that is based on the self-quenching of indocyanine green (ICG) encapsulated in a biocompatible and biodegradable polymer shell.

This article presents a computer simulation of single-species non-neutral plasma confinement using an artificially structured boundary. The results support the prospect of developing plasma space-charge based confinement, with an unmagnetized plasma of one species of charged particles confined by an electric field produced by an edge-confined plasma of a second species of charged particles.

This article reports the formation of resonance cavities within graded photonic super-crystals (GPSCs) with unit cells formed via a near-uniform central region with eight side graded regions.

Article describes a study exploring the possibility of fueling a magnetically confined plasma using particle sources located inside of the plasma.

This article describes a proposed antihydrogen gravity experiment that could be conducted at the CERN Antiproton Decelerator facility to determine the directionality of the acceleration of antihydrogen in earth’s gravitational field.

Article proposes the “coordination corrected enthalpies” method (CCE), based on the number of nearest neighbor cation–anion bonds, and also capable of correcting relative stability of polymorphs.

Article using the two-channel Kohn inverse and Kohn variational methods to investigate ground-state positronium (Ps) formation in positron-hydrogen collisions in the Ore gap. This is the Accepted Manuscript Version of the article.

Article proposing a novel reflective building block (unit cell) to work at two arbitrary terahertz frequency bands with independent phase control at each band.

Article demonstrates an efficient electro-optical modulation by using an edge-plasmon mode specific for the hybrid plasmonic waveguide.

Examines the novel optical properties of a graded photonic super-crystal (GPSC) with a large size of unit cell.

This article is a study of graphene as an electrically tunable material for switchable devices. Graphene is obtained from graphene oxide during the atomic layer deposition of Al2O3, as confirmed by Raman spectrum.

This article develops a theory of electromagnetic transmission through dielectric-metal superlattices with ultra-thin metal films, in which electron motion in the direction perpendicular to the metal surfaces is quantized.

This article describes a procedure for computing the electrostatic equilibria of non-neutral plasmas in a Penning trap with a nonuniform magnetic field by solving Poisson's equation using an iterative method. Plasma equilibria in a model Penning trap with high and low field regions are computed. The plasma is assumed to follow the Boltzmann density distribution along magnetic field lines.

The article describes cosmic expansion as correlated with the standpoints of local observers’ co-moving horizons. In keeping with relational quantum mechanics, which claims that quantum systems are only meaningful in the context of measurements, the authors suggest that information gets ergodically “diluted” in our isotropic and homogeneous expanding Universe, so that an observer detects just a limited amount of the total cosmic bits.

Article investigating the electronic structure of Fe/GeTe(111), a prototypical ferromagnetic/Rashba-ferroelectric interface, by performing density functional theory and Green's functions calculations complemented by x-ray photoemission spectroscopy.

Article systematically studying the effect of Si, P, and S impurities on the diffusion and binding of an H atom in a face-centered-cubic (FCC) Ni lattice using density functional theory (DFT),

Article studying chemical and electronic properties of ion beam synthesized Fe-Si binary structures using X-ray photoelectron spectroscopy binding energy analysis.

This article, using calculations from first principles, reveals for the first time giant intrinsic spin Hall conductivities (SHC) in these materials. In particular, the article shows that the SHC resonances can be easily tuned by combination of strain and doping and, in some cases, strain can be used to induce semiconductor to metal transition that makes a giant spin Hall effect possible even in absence of doping.

Article discussing grand canonical simulations based on density-functional theory to study the thermodynamic properties of electrochemical interfaces of metallic electrodes in aqueous environments.

Article considering the Raman scattering in molecular media. Applying two laser fields in a two-photon resonance with vibrational transition, the authors study the role of rotational levels for excitation of vibrational coherence. It is shown that the molecular vibrational coherence strongly depends on the effect of coherent population trapping for rotational levels. The obtained results are important for applications of Raman spectroscopy to molecular detection in engineering, chemical, and biological applications.