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Semiconductors with very low lattice thermal conductivities are highly desired for applications relevant to thermal energy conversion and management, such as thermoelectrics and thermal barrier coatings. Although the crystal structure and…
Accurate identification of chemical species and reaction pathways from molecular dynamics (MD) trajectories is a prerequisite for deriving predictive chemical-kinetic models and for mechanistic discovery in reactive systems. However,…
Magic-angle twisted trilayer graphene (MATTG) has emerged as a novel moir\'e material that exhibits both strong electronic correlations and unconventional superconductivity. However, spectroscopic studies of its electronic properties are…
Pairing of electrons is ubiquitous in electronic systems featuring attractive inter-electron interactions, as exemplified in superconductors. Counter-intuitively, it can also be mediated in certain circumstances by the repulsive Coulomb…
The Feynman path integral of ordinary quantum mechanics is complexified and it is shown that possible integration cycles for this complexified integral are associated with branes in a two-dimensional A-model. This provides a fairly direct…
We report a systematic study of all known methyl carbon chains toward TMC-1 using the second data release of the GOTHAM survey, as well as a search for larger species. Using Markov-Chain Monte Carlo simulations and spectral line stacking of…
Recent experiments by Venkatamaran {\em et al.} [Nature (London) {\bf 442}, 904 (2006)] on a series of molecular wires with varying chemical compositions, revealed a linear dependence of the conductance on $\mathrm{cos}^2\theta$, where…
Recently the presence of topologically protected edge-states in Bi$_{14}$Rh$_3$I$_9$ was confirmed by scanning tunnelling microscopy consolidating this compound as a weak 3D topological insulator (TI). Here, we present a…
We report theoretical investigations on the role of interfacial bonding mechanism and its resulting structures to quantum transport in molecular wires. Two bonding mechanisms for the Au-S bond in an Au(111)/1,4-benzenedithiol(BDT)/Au(111)…
Data from recent laser-shock experiments, density-functional theory (DFT) with molecular-dynamics (MD), and path-integral Monte Carlo (PIMC) simulations on carbon are compared with predictions from the neutral-pseudo-atom (NPA)+…
The accurate determination of the lowest electron attachment ($EA$) and ionization ($IP$) energies for molecules embedded in molecular junctions is important for correctly estimating, \emph{e.g.}, the magnitude of the currents ($I$) or the…
The physics of massless relativistic quantum particles has recently arisen in the electronic properties of solids following the discovery of graphene. Around the accidental crossing of two energy bands, the electronic excitations are…
The nontrivial band topology for graphene with regular arrays of nanoholes with $C_{6v}$ symmetry is investigated theoretically. For the case of $3\sqrt{3} \times 3\sqrt{3}$ triangular array of nanoholes, we find an energy gap at $\Gamma$…
This study examines the potential of superconductivity in transition metal (TM) intercalated bilayer graphene through a systematic study of the electronic and magnetic properties. We determine the electronic structure for all first row TM…
In our previous paper (Phys. Rev. B {\bf 89}, 165430 (2014)) we have found that in graphene, in distinction to the four occupied bands, which can be described by the simple tight-binding model (TBM) with four atomic orbitals per atom, the…
We have performed an \it {ab initio} investigation of transition metals (TMs = Mo, Ru, Co, and Pt) embedded in twisted bilayer graphene (tBG) layers. Our total energy results reveal that, triggered by the misalignment between the graphene…
We analyze the quantum phases, correlation functions and edge modes for a class of spin-1/2 and fermionic models related to the 1D Ising chain in the presence of a transverse field. These models are the Ising chain with anti-ferromagnetic…
Extensive studies on thin films indicated a generic cubic current-voltage $I-V$ dependence as a salient feature of charge transport by tunneling. A quick glance at $I-V$ data for molecular junctions suggests a qualitatively similar…
Near Edge X-ray Absorption, Valence and Core-level Photoemission and Density Functional Theory calculations are used to study molecular levels of tetracyano-2,3,5,6-tetrafluoroquinodimethane (F$_4$TCNQ) deposited on Ag(111) and…
Boltzmann transport theory fails near the linear band-crossing of single-layer graphene and near the quadratic band-crossing of bilayer graphene. We report on a numerical study which assesses the role of inter-band coherence in transport…