相关论文: Revealing molecular orbital gating by transition-v…

We present a simplified density functional theory (DFT) method to com- pute vertical electron and hole attachment energies to frontier orbitals of molecules absorbed on insulating films supported by a metal substrate. The adsorbate and the…

We assess the performances of the transition voltage spectroscopy (TVS) method to determine the energies of the molecular orbitals involved in the electronic transport though molecular junctions. A large number of various molecular…

A system of neutral atoms trapped in an optical lattice and dispersively coupled to the field of an optical cavity can realize a variation of the Bose-Hubbard model with infinite-range interactions. This model exhibits a first order quantum…

Lanthanide atoms and molecules are promising candidates for atomic data storage and quantum logic due to the long magnetic lifetime of their electron quantum states. Accessing these states through electrical transport requires the…

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…

We propose an objective and robust method to extract the electrical conductance of single molecules connected to metal electrodes from a set of measured conductance data. Our method roots in the physics of tunneling and is tested on…

We suggest universal expressions for the rates of charge transition between molecules in organic disordered semiconductors, which differ between electrons and holes. The donor and acceptor molecules (monomers) are represented in terms of…

Temperature ($T$) dependent conductance $G = G(T)$ data measured in molecular junctions are routinely taken as evidence for a two-step hopping mechanism. The present paper emphasizes that this is not necessarily the case. A curve of $\ln G$…

In the present article, we introduce a model to investigate the energy spectrum of a relativistic rotor by considering the Klein-Gordon Hamiltonian. Rotational spectral lines are a signature of homonuclear and heteronuclear systems and play…

Highly nonlinear optical phenomena can provide access to properties of electronic systems which are otherwise difficult to access through conventional linear optical spectroscopies. In particular, high harmonic generation (HHG) in…

H\"uckel molecular orbital (HMO) theory provides a semi-empirical treatment of the electronic structure in conjugated {\pi}-electronic systems. A scalable system-agnostic execution of HMO theory on a quantum computer is reported here based…

We present a many-body calculation for the conductance of a conducting bridge of a simple hydrogen molecule between $Pt$ electrodes.The experimental results showed that the conductance $G=dI/dV$ has the maximum value near the quantum unit…

The temperature dependence and anisotropy of optical spectral weights associated with different multiplet transitions is determined by the spin and orbital correlations. To provide a systematic basis to exploit this close relationship…

The particle-hole map (PHM) is a tool to visualize electronic excitations, based on representations in a canonical orbital transition space. Introduced as an alternative to the transition density matrix, the PHM has a simple probabilistic…

This thesis investigates the mechanically controlled break junctions, with a particular emphasis on elucidating the behaviour of molecular currents at room temperature. The core of this experimental investigation involves a detailed…

Quantum materials whose properties lie beyond the celebrated Landau Fermi-liquid paradigm have been observed for decades across diverse material platforms. Finding microscopic lattice models for metallic states that exhibit such peculiar…

The recursion and path-integral methods are applied to analytically study the electronic structure of a neutral $C_{60}$ molecule. We employ a tight-binding Hamiltonian which considers both the $s$ and $p$ valence electrons of carbon. From…

Charge and heat transport through a single molecule tunnel-coupled to external normal electrodes have been studied. The molecule with sufficiently strong interaction between lectrons and vibrational internal degrees of freedom can be…

Leveraging ab initio data at scale has enabled the development of machine learning models capable of extremely accurate and fast molecular property prediction. A central paradigm of many previous works focuses on generating predictions for…

{Analytical equations like Richardson-Dushman's or Shockley's provided a general, if simplified conceptual background, which was widely accepted in conventional electronics and made a fundamental contribution to advances in the field. In…