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

Introducing partial sum rules for the optical multiplet transitions, we outline a unified approach to magnetic and optical properties of strongly correlated transition metal oxides. On the example of LaVO$_3$ we demonstrate how the…

Light-induced charge transmission through a molecular junction (molecular diode) is studied in the framework of a HOMO-LUMO model and in using a kinetic description. Expressions are presented for the sequential (hopping) and direct…

We introduce the particle-hole map (PHM), a visualization tool to analyze electronic excitations in molecules in the time or frequency domain, to be used in conjunction with time-dependent density-functional theory (TDDFT) or other ab…

The rich information content of measurements in the molecular frame rather than the laboratory frame has motivated the development of several methods for aligning gas phase molecules in space. Even so, for asymmetric tops the problem of…

Single-particle spectral properties near the Mott transition in the one-dimensional Hubbard model are investigated by using the dynamical density-matrix renormalization group method and the Bethe ansatz. The pseudogap, hole-pocket behavior,…

Molecular quantum magnets adsorbed on surfaces exhibit rich spin and orbital excitations that can be probed by scanning tunneling microscopy with inelastic electron tunneling spectroscopy (STM-IETS). However, the quantitative extraction of…

We show that an ensemble of polar molecules trapped in an optical lattice can be considered as a controllable open quantum system. The coupling between collective rotational excitations and the motion of the molecules in the lattice…

Photoemission orbital tomography (POT) from photoelectron momentum maps (PMMs) has enabled detailed analysis of the shape and energy of molecular orbitals in the adsorbed state. This study proposes a new POT method based on the PhaseLift.…

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…

Spatially-structured laser beams, eventually carrying orbital angular momentum, affect electronic transitions of atoms and their motional states in a complex way. We present a general framework, based on the spherical tensor decomposition…

A conducting bridge of a single hydrogen molecule between Pt electrodes is formed in a break junction experiment. It has a conductance near the quantum unit, G_0 = 2e^2/h, carried by a single channel. Using point contact spectroscopy three…

Recently, methanol was identified as a sensitive target system to probe variations of the proton-to-electron mass ratio $\mu$ [Jansen \emph{et al.} Phys. Rev. Lett. \textbf{106}, 100801 (2011)]. The high sensitivity of methanol originates…

We study the electrical conductance $G$ and the thermopower $S$ of single-molecule junctions, and reveal signatures of different transport mechanisms: off-resonant tunneling, on-resonant coherent (ballistic) motion, and multi-step hopping.…

Whether at phenomenological or microscopic levels, most theoretical approaches to charge transport through molecular junctions postulate or attempt to justify microscopically the existence of a dominant molecular orbital (MO). Within such…

Spectral properties of the Hamiltonian function which characterizes a trapped ion are investigated. In order to study semiclassical dynamics of trapped ions, coherent state orbits are introduced as sub-manifolds of the quantum state space,…

High-order harmonic generation in polyatomic molecules generally involves multiple channels, each associated with a different orbital. Their unambiguous assignment remains a major challenge for high-harmonic spectroscopy. Here we present a…

Combined diverse two-dimensional (2D) materials for semiconductor interfaces are attractive for electrically controllable carrier confinement to enable excellent electrostatic control. We investigated the transport characteristic in…

Understanding how the mechanism of charge transport through molecular tunnel junctions depends on temperature is crucial to control electronic function in molecular electronic devices. With just a few systems investigated as a function of…

Photocatalytic and photovoltaic activity depends on the optimal alignment of electronic levels at the molecule/semiconductor interface. Establishing level alignment experimentally is complicated by the uncertain chemical identity of the…

We found direct experimental evidence for an orbital switching in the V 3d states across the metal-insulator transition in VO$_{2}$. We have used soft-x-ray absorption spectroscopy at the V $L_{2,3}$ edges as a sensitive local probe, and…