51 Essl, Serafin, Cook, and Smith Georg Essl,* Stefania Serafin,†§ Perry R. Cook,‡ and Julius O. Smith§ *Computer and Information Science and Engineering Department University of Florida Gainesville, Florida 32611 USA [email protected] †Department of Computer Science and Engineering, Medialogy Group Aalborg University Esbjerg Niels Bohrs Vej 8 6700 Esbjerg, Denmark [email protected] ‡Computer ...

The adsorption of benzotriazole--an outstanding corrosion inhibitor for copper--on Cu(111), Cu(100), Cu(110), and low coordinated defects thereon has been studied and characterized using density functional theory (DFT) calculations. We find that benzotriazole can either chemisorb in an upright geometry or physisorb with the molecular plane being nearly parallel to the surface. While the magnitu...

Essl, SeraŽn, Cook, and Smith Georg Essl,* Stefania SeraŽn,†§ Perry R. Cook,‡ and Julius O. Smith§ *Computer and Information Science and Engineering Department University of Florida Gainesville, Florida 32611 USA [email protected] .edu †Department of Computer Science and Engineering, Medialogy Group Aalborg University Esbjerg Niels Bohrs Vej 8 6700 Esbjerg, Denmark [email protected] ‡Computer Scien...

Potential energy surfaces of electron dynamics (ePES) are constructed from a model localized wave packets (eWP) with non-orthogonal valence-bond (VB) spin coupling and applied to quantum simulations high harmonic generation (HHG) spectra hydrogen helium atoms induced by intense laser pulses. The the single on ePES is calculated numerically solving time-dependent Schrödinger equation. results re...

in this paper, two pairs of new inequalities are given, which decompose two hilbert-type inequalities.