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We review the standard lock and key (LK) model for binding small ligands to larger adsorbent molecule. We discuss three levels of the traditional LK model for binding. Within this model the binding constant or the Gibbs energy of the…
Because of its promising contribution to the bottom-up approach for nanofabrication of complex molecular architectures, self-organization is widely studied nowadays. Numerous studies have tackled supramolecular chirality or low-dimensional…
Current experimental and theoretical studies on the effect of intermolecular interactions on molecular conduction appear to be in conflict with each other. In particular, some experimental results, e.g., the observation of 2-dimensional…
We performed first-principles calculations aimed to investigate the role of an heteroatom like N in the chemical and the long-range van der Waals (vdW) interactions for a flat adsorption of several pi-conjugated molecules on the Cu(110)…
The dynamics of particles interacting by key-lock binding of attached biomolecules are studied theoretically. Examples of such systems include DNA-functionalized colloids as well as nanoparticles grafted with antibodies to cell membrane…
The recent progress towards production of near-ground state quantum-degenerate molecules raises the issue of how such "small" molecules behave in an optical lattice. In this Letter we show that the coupling of the molecular orientation to…
The eukaryotic cell nucleus harbors the DNA genome that is organized in a dynamic chromatin network and embedded in a viscous crowded fluid. This environment directly affects enzymatic reactions and target search processes that access the…
Understanding the drift motion and dynamical locking of crystalline clusters on patterned substrates is important for the diffusion and manipulation of nano- and micro-scale objects on surfaces. In a previous work, we studied the…
When particles suspended in a fluid are driven through a regular lattice of cylindrical obstacles, the particle motion is usually not simply in the direction of the force, and in the high Peclet number limit particle trajectories tend to…
The interaction between vortex beam (VB) and molecule has drawn much attention in recent years, but the lack of theoretical method somehow limits its further analysis, especially when the molecular rotational degree of freedom is involved…
The interaction of strong laser fields with matter intrinsically provides powerful tools to image transient dynamics with an extremely high spatiotemporal resolution. Here, we study strong-field ionisation of laser-aligned molecules and…
In recent times, bound soliton states have often been referred to as soliton molecules in the nonlinear optics literature. The striking analogies between photonic bound states and matter molecular structures in chemistry and physics have…
In this work high-dimensional (21D) quantum dynamics calculations on mode-specific surface scattering of a carbon monoxide molecule on a copper (100) surface with lattice effects of a five-atom surface cell are performed through the…
We propose and demonstrate a novel technique that combines Raman scattering and optical cycling in molecules with diagonal Franck-Condon factors. This resonance Raman optical cycling manipulates molecules to behave like efficient…
The ability to control the movement and assembly of particles in liquid crystals is not only an important route to design functional materials, but also sheds light on the mechanisms of colloidal interactions. In this study we place…
We study the model of a molecular switch comprised of a molecule with a soft vibrational degree of freedom coupled to metallic leads. In the presence of strong electron-ion interaction, different charge states of the molecule correspond to…
Modeling the dielectric behavior of molecular materials made up of large pi-conjugated molecules is an interesting and complex task. Here we address linear polarizabilities, and the related dielectric constant, of molecular crystals and…
Gas-phase molecules capable of repeatable, narrow-band spontaneous photon scattering are prized for direct laser cooling and quantum state detection. Recently, large molecules incorporating phenyl rings have been shown to exhibit similar…
We describe two different modes for electronically detecting an adsorbed molecule using a nanoscale transistor. The attachment of an ionic molecular target shifts the threshold voltage through modulation of the depletion layer…
We reproduced the initial sticking probability of O$_{2}$/Al(111) by use of spin-polarized density functional theory and quantum dynamics calculations. We found a large activation barrier when the molecule is dissociatively adsorbed through…