Related papers: Site selection in single-molecule junction for hig…
Using a statistical mechanical model and numerical simulations, we provide the design principle for the bridging strength ($\xi$) and linker density ($\rho$) dependent superselectivity in linker-mediated multivalent nanoparticle adsorption.…
Recent years have shown steady progress in research towards molecular electronics [1,2], where molecules have been investigated as switches [3-5], diodes [6], and electronic mixers [7]. In much of the previous work a Scanning Tunnelling…
Enhanced optical absorption of molecules in the vicinity of metallic nanostructures is key to a number of surface-enhanced spectroscopies and of great general interest to the fields of plasmonics and nano-optics. Yet, experimental access to…
The absorption and emission spectrum arising from the vibrational motion of a molecule is mostly in the infrared region. These fingerprint absorptions of polar bonds enable us to acquire bond-specific chemical information from specimens.…
Electronic conduction through single molecules is affected by the molecular electronic structure as well as by other information that is extremely difficult to assess, such as bonding geometry and chemical environment. The lack of an…
Advances in solid-state technology have enabled the development of silicon photomultiplier sensor arrays capable of sensing individual photons. Combined with high-frequency time-to-digital converters (TDCs), this technology opens up the…
We consider a Hubbard-Anderson model which describes localized orbitals in five different sites hybridized both among themselves and with a continuum of extended states. A square planar geometry with an atom at the center is used to…
The chemical behaviour of single metal atoms largely depends on the local coordination environment, including interactions with the substrate and with the surrounding gas or liquid. However, the key instrumentation for studying such systems…
We present an efficient approach for generating highly accurate molecular potential energy surfaces (PESs) using self-correcting, kernel ridge regression (KRR) based machine learning (ML). We introduce structure-based sampling to…
Single-molecule junctions are found to show anomalous spikes in dI/dV spectra. The position in energy of the spikes are related to local vibration mode energies. A model of vibrationally induced two-level systems reproduces the data very…
Determining the chemical structure for a single molecule on surface from spectroscopic data represents a challenging high-dimensional inverse problem. Tip-enhanced Raman spectroscopy (TERS) enables chemically specific imaging of single…
The design of low-dimensional organic-inorganic interfaces for the next generation of opto-electronic applications requires an in-depth understanding of the microscopic mechanisms ruling electronic interactions in these systems. In this…
We review an on-chip approach for spontaneous Raman spectroscopy and Surface Enhanced Raman Spectroscopy (SERS) based on evanescent excitation of the analyte as well as evanescent collection of the Raman signal using Complementary Metal…
We study the importance of inter-site coherences and quantum interference effects in the x-ray absorption spectroscopy (XAS) of mixed-valent systems. We demonstrate its importance, first for a simple diatomic mixed-valent molecule to…
Spin resonance of single spin centers bears great potential for chemical structure analysis, quantum sensing and quantum coherent manipulation. Essential for these experiments is the presence of a two-level spin system whose energy…
Various techniques have been developed to measure the 2D and 3D positions and 2D and 3D orientations of fluorescent molecules with improved precision over standard epifluorescence microscopes. Due to the challenging signal-to-background…
We demonstrate that a theoretical framework fully incorporating intra-atomic correlations and multiplet structure of the localized 4f states is required in order to capture the essential physics of rare-earth semiconductors and semimetals.…
Adsorption of hydrogen atoms on a single graphite sheet (graphene) has been investigated by first-principles electronic structure means, employing plane-wave based, periodic density functional theory. A reasonably large 5x5 surface unit…
Sequence coverage in MS analysis of protein digestion-derived peptides is a key issue for detailed characterization of proteins or identification at low quantities. In gel-based proteomics studies, the sequence coverage greatly depends on…
The single electron transistor (SET) offers unparalled opportunities as a nano-scale electrometer, capable of measuring sub-electron charge variations. SETs have been proposed for read-out schema in solid-state quantum computing where…