Related papers: Born Oppenheimer Dynamics Near Metal Surfaces
We discuss the possible manifestation of pairing dynamics in nuclear collisions beyond the standard quasi-static treatment of pairing correlations. These involve solitonic excitations induced by pairing phase difference of colliding nuclei…
Radiation damage prevents the ability to obtain images from individual molecules. We suggest that this problem can be avoided for organic molecules by placing them in close proximity with a metallic surface. The molecules will then quickly…
It was recently shown [G. Albareda, et al., Phys. Rev. Lett. 113, 083003 (2014)] that within the conditional decomposition approach to the coupled electron-nuclear dynamics, the electron-nuclear wave function can be exactly decomposed into…
We study the ionic distribution near a charged surface. A new method for performing Monte Carlo simulations in this geometry is discussed. A theory is then presented that allows us to accurately reproduce the density profiles obtained in…
We formulate a time-dependent density functional theory for the coupled dynamics of electrons and nuclei that goes beyond the Born-Oppenheimer (BO) approximation. We prove that the time-dependent marginal nuclear probability density…
Molecular dynamics simulations of folding in an off-lattice protein model reveal a nucleation scenario, in which a few well-defined contacts are formed with high probability in the transition state ensemble of conformations. Their…
Physics students now have access to interactive molecular dynamics simulations that can model and animate the motions of hundreds of particles, such as noble gas atoms, that attract each other weakly at short distances but repel strongly…
The interaction between surface patches of proteins with different surface properties has a vital role to play driving conformational changes of proteins in different salt solutions. We demonstrate the existence of ion-specific attractive…
We discuss recent theoretical developments in low-energy heavy-ion reactions. To this end, we put emphasis on a viewpoint of probing nuclear shapes with heavy-ion reactions. We first discuss a single-channel problem with an optical…
By combining first principles transition state location and molecular dynamics simulation, we unambiguously identify a carbon atom approaching induced bridging metal structure formation on Cu (111) surface, which strongly modify the carbon…
A simple one-dimensional gas-piston kinetic model gives the interaction potential between two colliding heavy ions. In the frame of the classical, thermodynamical approach, the colliding heavy ions are not submitted to friction, but…
Brownian motion near soft surfaces is a situation widely encountered in nanoscale and biological physics. However, a complete theoretical description is lacking to date. Here, we theoretically investigate the dynamics of a two-dimensional…
Erosion of surface atoms of solid materials by ion bombardment (surface-sputtering) causes nano-ripples and quantum dots to self-organise on the surfaces. The self-organisation had been shown, in some sputtering experiments, to be…
The surface properties of solid-state materials often dictate their functionality, especially for applications where nanoscale effects become important. The relevant surface(s) and their properties are determined, in large part, by the…
Transport through molecular contacts with a sluggish intramolecular vibrational mode strongly coupled to excess charges is studied far from equilibrium. A Born-Oppenheimer approximation in steady state reveals voltage dependent energy…
An improved Quantum Molecular Dynamics model is proposed. By using this model, the properties of ground state of nuclei from $^{6}$Li to $^{208}$Pb can be described very well with one set of parameters. The fusion reactions for…
Mesoscopic molecular dynamics simulations are used to determine the large scale structure of several binary polymer mixtures of various chemical architecture, concentration, and thermodynamic conditions. By implementing an analytical…
Magnetic nanoparticles are useful biological probes as well as therapeutic agents. There have been several approaches used to model nanoparticle magnetization dynamics for both Brownian as well as N\'eel rotation. The magnetizations are…
Molecules adsorbing on metal surfaces form a variety of different surface polymorphs. How strongly this polymorphism affects interface properties is a priori unknown. In this work we investigate how strongly the surface polymorphism…
Optical analogues of coherent vibrational phenomena in molecules, such as light-induced molecular stabilization and wave packet dynamics at a potential crossing, are proposed for light beams in coupled slab waveguides.