相关论文: Comment on "Breakdown of Interference Rules in Azu…

We present a general analytical formula and an ab initio study of quantum interference in multi-branch molecules. Ab initio calculations are used to investigate quantum interference in a benzene-1,2-dithiolate (BDT) molecule sandwiched…

We study the collective effects that emerge in waveguide quantum electrodynamics where several (artificial) atoms are coupled to a one-dimensional superconducting transmission line. Since single microwave photons can travel without loss for…

We show that characteristics of the electron's form factor in two-dimensional materials are observable in quasiparticle interference (QPI) spectrum. We study QPI in twisted bilayer graphene using real-space tight-binding calculations…

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 role of exchange-correlation effects in non-equilibrium quantum transport through molecular junctions is assessed by analyzing the IV curve of a generic two-level model using self-consistent many-body perturbation theory (second Born…

The electronic properties of interfaces can depend on their isotopic constitution. One known case is that of cyclohexane physisorbed on Rh(111), in which isotope effects have been measured on the work function change and desorption…

We investigate the quantum interference induced shifts between energetically close states in highly charged ions, with the energy structure being observed by laser spectroscopy. In this work, we focus on hyperfine states of lithiumlike…

Modern quantum experiments provide examples of transport with non-commuting quantities, offering a tool to understand the interplay between thermal and quantum effects. Here we set forth a theory for non-Abelian transport in the linear…

In the field of molecular electronics, particularly in quantum transport studies, the orientation of molecules plays a crucial role. This orientation, with respect to the electrodes, can be defined through the cavity of ring-shaped…

We study quantum charge transport in two-dimensional networks in the presence of a magnetic field and spin-orbit interaction. The interplay of the corresponding Abelian and non-Abelian gauge fields leads to an intricate behavior of the…

Odd electrons of benzenoid units and correlation of these electrons having different spins are the main concepts of the molecular theory of graphene. In contrast to the theory of aromaticity, the molecular theory is based on the fact that…

We study the transport through a molecular junction exhibiting interference effects. We show that these effects can still be observed in the presence of molecular vibrations if Coulomb repulsion is taken into account. In the Kondo regime,…

Azulene is a prototypical molecule with an anomalous fluorescence from the second excited electronic state, thus violating Kasha's rule, and with an emission spectrum that cannot be understood within the Condon approximation. To better…

We analyze, in general terms, the evolution of energy levels in quantum mechanics, as a function of a coupling parameter, and demonstrate the possibility of level crossings in systems described by irreducible matrices. In long-range…

Recent observations of destructive quantum interference in single-molecule junctions confirm the role played by quantum effects in the electronic conductance properties of molecular systems. We show here that the destructive interference…

The quest for molecular structures exhibiting strong quantum interference effects in the transport setting has long been on the forefront of chemical research. Here, we establish theoretically that the unusual geometry of spiro-conjugated…

Ramsey et al. [Nature Phys. 4, 277-281 (2008)] report the observation of quantum interference associated with tunnelling trajectories between states of different total spin length in a dimeric molecular nanomagnet. They argue that the…

Nuclear quantum effects (NQEs) on the structures and transport properties of dense liquid hydrogen at densities of 10-100 g/cm3 and temperatures of 0.1-1 eV are fully assessed using \textit{ab initio} path-integral molecular dynamics…

We look for manifestations of quantum interference effects in the Seebeck coefficient of a molecular junction, when the electronic conductance exhibits pronounced destructive interference features due to the presence of quasi-degenerate…

We calculate quantum transport for metal-graphene nanoribbon heterojunctions within the atomistic self-consistent Schr\"odinger/Poisson scheme. Attention is paid on both the chemical aspects of the interface bonding as well the…