相关论文: Hierarchy in the halogen activation during surface…
High harmonic generation (HHG) in solids has recently emerged as a powerful all-optical approach for probing material properties and ultrafast electron dynamics in quantum systems. It has been widely applied for studying two-dimensional and…
Chiroptical responses of helical superstructures are determined by collective behaviors of the individual building blocks. In this paper, we present a full theoretical description of the collective resonance in superstructures. We use the…
Determining the local coordination of the active site is a pre-requisite for the reliable modeling of single-atom catalysts (SACs). Obtaining such information is difficult on powder-based systems, so much emphasis is placed on density…
The latest advances in the field of photonics have enabled the simulation of an increasing number of quantum models in photonic systems, turning them into an important tool for realizing exotic quantum phenomena. In this paper we suggest…
Cooperative coupling between optical emitters and light fields is one of the outstanding goals in quantum technology. It is both fundamentally interesting for the extraordinary radiation properties of the participating emitters and has many…
We present a solid state system which spontaneously generates remarkable engraving patterns on the surface of Ge. The layered construction, with a metal film on the Ge surface, results in coupling of the metal catalyzed etching reaction…
Field induced assembly of reconfigurable structures with complex hierarchical configurations has recently become an area of intense research with the promise for exciting applications in programmable self-assembly and nano/microstructure…
We develop a time-dependent theory to investigate electron dynamics and photoionization processes of diatomic molecules interacting with strong laser fields including electron-electron correlation effects. We combine the recently formulated…
This paper complements the study of single top production at the LHC aiming to estimate the sensitivity of different observables to the magnitude of the effective couplings. In a previous paper the dominant $W$-gluon fusion mechanism was…
Strong and ultra-strong coupling in "cavity - single atom" system are of great interest for both fundamental and applied physics. It is considered that the increase in the coupling strength between a cavity mode and an atom leads, first, to…
Unraveling a descriptor that is correlated with catalytic reactivity is essential for fast screening for the optimal catalysts for a given catalytic reaction. Herein, we propose bond-derived orbitalwise coordination number…
We report results of \textit{ab initio} electronic structure and quantum conductance calculations indicating the emergence of conduction at the surface of semiconducting carbon foams. Occurrence of new conduction states is intimately linked…
We identify a class of covalent functionalizations that preserves or controls the conductance of single-walled metallic carbon nanotubes. [2+1] cycloadditions can induce bond cleaving between adjacent sidewall carbons, recovering in the…
The electronic structure of C_(4N+2) carbon rings exhibits competing many-body effects of Huckel aromaticity, second-order Jahn-Teller and Peierls instability at large sizes. This leads to possible ground state structures with aromatic,…
When investigating the mode of hydrogen activation by [Fe] hydrogenases, not only the chemical reactivity at the active site is of importance but also the large-scale conformational change between the so-called open and closed…
The interaction between carbon and screw dislocations in tungsten is investigated using ab initio calculations. The presence of carbon atoms in the vicinity of the dislocation induces a reconstruction, with the dislocation relaxing to a…
We study the dynamics of water confined between hydrophobic flat surfaces at low temperature. At different pressures, we observe different behaviors that we understand in terms of the hydrogen bonds dynamics. At high pressure, the formation…
Unravelling the origins of single-atom catalyst reactivity is a central challenge in heterogeneous catalysis research. A key question is whether the activity arises solely from atomic isolation or from distinct structural and electronic…
A microscopic configuration-interaction (CI) methodology is introduced to enable bottom-up Schroedinger-equation emulation of unconventional superconductivity in ultracold optical traps. We illustrate the method by exploring the properties…
Diamond and diamond-like carbon (DLC) coatings are widely employed for their exceptional mechanical, thermal and chemical properties, but their industrial application is often limited by weak adhesion to metallic substrates. In this work,…