where EPd/et, EPd, and Eet are the total energies of the Pd(110)–c(2×2)-ethylene adsorption system, the bare Pd slab and the free ethylene molecule, respectively. The supercell for the calculation had dimensions of a = b = 4.780 Å, c = 19.319 Å, α = β = 90◦, and γ = 70.53◦, and consisted of seven layers of Pd atoms and a vacuum region with a thickFig. 1. Stable adsorption states of c(2×2)-C2H4 ...

The adsorption of l-histidine on gold (Au) and silver (Ag) nanoparticle surfaces has been comparatively analyzed by means of surface-enhanced Raman scattering (SERS). The SERS spectra of l-histidine on Ag were found to be quite different from those on Au, indicating dissimilar adsorption structures depending on metal substrates. Most peaks of l-histidine on Ag appeared to be due to coordination...

We confirmed the coverage dependent variation of tautomers of 2-mercaptothiazoline (the thiolate and thione forms) adsorbed on the Ge(100) surface under UHV conditions by using HRXPS measurements in conjunction with the DFT calculation method, which was studied before only in aqueous systems. The C 1s, S 2p, and N 1s core-level spectra obtained using HRXPS revealed the simultaneous presence of ...

We have developed a multi-orbital approach to compute the electronic structure of a quantum impurity using the non-crossing approximation. The calculation starts with a mean-field evaluation of the system's electronic structure using a standard quantum chemistry code; here we use density functional theory (DFT). We transformed the one-electron structure into an impurity Hamiltonian by using max...

Density functional theory (DFT) calculation and Raman scattering experiment have been applied to investigate an important essential fatty acid, α-linolenic acid (ALA). The DFT was performed with geometry optimization harmonic vibration using B3LYP functions polarized 6-311+G(d,p) basis. calculated vibrational modes of ALA molecule are in excellent agreement the experimental results. A complete ...

In this paper, we present the performance of LSDALTON's DFT method in large molecular simulations of biological interest. We primarily focus on evaluating the performance gain by applying the density fitting (DF) scheme and the auxiliary density matrix method (ADMM). The enabling effort is put towards finding the right build environment (composition of the compiler, an MPI and extra libraries) ...

This article outlines some basic concepts of relativistic quantum chemistry and recent developments of relativistic methods for the calculation of the molecular properties that define the basic parameters of magnetic resonance spectroscopic techniques, i.e. nuclear magnetic resonance shielding, indirect nuclear spin-spin coupling and electric field gradients (nuclear quadrupole coupling), as we...