Tight-binding molecular dynamics simulations of the adsorption of O2/Pt(111) have been performed based on an ab initio potential energy surface. We demonstrate that, contrary to common belief, in this system the whole adsorption probability as a function of the kinetic energy can be understood in terms of trapping into chemisorbed molecular precursor states. This provides a novel unified pictur...

A molecule adsorbed on a metal surface carries an electric dipole moment, and diffuses on the surface. When a collection of identical molecules partially covers the surface, the dipole–dipole interactions, along with other thermodynamic forces, drive the molecules to aggregate into monolayer islands, in the shape of dots or stripes. The dipole– dipole interactions mediate through the electrosta...

Isocyanide-nitrile rearrangement has long been a continuing and interesting topic. A series of nitriles isocyanides with the substituents R = -AlH2, -BeH, -BH2, -C≡CH, -CF3, -CH3, -Cl, -C≡N, -COOH, -F, -H, Li, -MgH, -Na, -NH2, -NO2, -OH, -PH2, -SH, -SiH3, -CH CH2 were investigated systematically based on full optimization at B3LYP-D3(BJ)/def2-QZVP level, isomerization energies from R–C≡N to:C N...

The natural isoquinoline alkaloid berberine possesses potential to treat Alzheimer's disease (AD) by targeting multiple pathogenic factors. In the present study, docking simulations were performed to gain deeper insights into the molecular basis of berberine's inhibitory effects against the important pathogenic enzymes of AD, that is, acetylcholinesterase, butyrylcholinesterase, and two isoform...

The PRISM integral algorithm has been applied to the computation of the ab initio molecular electrostatic potential and its derivatives. Implementational details which are relevant to the additional efficiency ofthe algorithm in the electrostatic case are discuksed. On a range of machines, CPU timings of the PRISM electrostatic properties program, which is included in the GAUSSIAN 92 quantum ch...

This article is the first of a series of papers dealing with domain decomposition algorithms for implicit solvent models. We show that, in the framework of the COSMO model, with van der Waals molecular cavities and classical charge distributions, the electrostatic energy contribution to the solvation energy, usually computed by solving an integral equation on the whole surface of the molecular ...

Imaging ellipsometry was combined with electrochemical methods for studying electrostatic interactions of protein and solid surfaces. The potential of zero charge for gold-coated silicon wafer/solution interfaces wad determined by AC impedance method. The potential of the gold-coated silicon wafer was controlled at the potential of zero charge, and the adsorption of fibrinogen on the potential-...