The determination of dissociative adsorption probabilities based on first-principles total-energy calculations requires a numerically efficient and accurate interpolation scheme in order to be able to run a sufficient number of trajectories. Here we present a neural network scheme for the construction of a continuous potential energy surface (PES). We illustrate the accuracy and efficiency of o...

Abstraction of terminal hydrogens on a diamond I1 1 I } surface by atomic hydrogen has been offered as the possible rate-determining elementary step in the mechanism of low-pressure diamond growth by chemical vapor deposition. We use ab initio multiconfiguration self-consistent-field methods to estimate the activation energy for this abstraction reaction. We do this by first computing features ...

The air-lung interface is covered by a molecular film of pulmonary surfactant (PS). The major function of the film is to reduce the surface tension of the lung's air-liquid interface, providing stability to the alveolar structure and reducing the work of breathing. Earlier we have shown that function of bovine lipid extract surfactant (BLES) is related to the specific molecular architecture of ...

The surface-sensitive spectroscopic technique of optical second-harmonic generation (SHG) is applied to the in situ study of molecular adsorption at the interface between two immiscible electrolyte solutions (ITIES). The resonant SHG from molecules which exhibit a large non-linear optical response at a specific wavelength can be used to measure the relative surface coverage of surfactants at th...

 In this paper, the performance of carbon nanocone as an ideal adsorbent and sensing material for tetryl was investigated by density functional theory. For this aim, the structures of tetryl, carbon nanocone and their complexes were optimized geometrically. Afterwards, IR and FMO computations were done on them. The obtained thermodynamic parameters showed the interaction of car...

One of the most commonly observed surface structures on the prokaryotic cell envelopes is monomolecular crystalline array of proteinaceous subunits termed Surface Layers or S-layers. Due their self assembly ability and the highly ordered, regular structure down to the nanometer scale, S-layers were demonstrated to possess a great potential for nanobiotechnological applications. Some probiotic b...

We have studied the phase transitions in atomic clusters by molecular dynamics simulation, assuming Lennard-Jones interatomic pair potential. Calculations are performed by DAP parallel computer. The results are analyzed by simulating their orientational distribution plots (dot-plot), and neutron diffraction patterns. It is shown that all the main features of the bulk phase transitions are e...

Developing useful molecular systems, such as planar networks for novel molecular electronics, requires the ability to control the way molecules assemble at surfaces. Here we report how an oxide crystal surface can be used as a template to controllably order endohedral fullerenes, Er3N@C80, into two-dimensional (2D) open-grid arrays. The crystal surface is made of highly ordered oxide nanostruct...