Surface-enhanced Raman scattering (SERS) is a technique that has broad implications for
biological and chemical sensing applications by providing the ability to simultaneously …

The vibrational spectroscopy of molecules adsorbed on metal nanoparticles can be
enhanced by many orders of magnitude so that the detection and identification of single …

We have derived and implemented analytical gradients for the discrete interaction
model/quantum mechanics (DIM/QM) method. DIM/QM combines an atomistic …

We discuss the application of graphical processing units (GPUs) to accelerate real-space
density functional theory (DFT) calculations. To make our implementation efficient, we have …

The ability to simulate surface-enhanced Raman scattering (SERS) is a vital tool in
elucidating the chemistry of molecules near the vicinity of plasmonic metal nanoparticles …

Since surface-enhanced Raman scattering (SERS) is of considerable interest for sensing
applications in aqueous solution, the role that solvent plays in the spectroscopy must be …

Modelling polymers with side chains is always a challenge once the degrees of freedom are
very high. In this study, we present a successful methodology to model poly [2-methoxy-5 …

We present an analysis of different methods to calculate the classical electrostatic Hartree
potential created by charge distributions. Our goal is to provide the reader with an estimation …

Surface-enhanced Raman scattering (SERS) provides orders of magnitude of
enhancements to weak Raman scattering. The improved sensitivity and chemical …

The double-cage fluorinated fullerene (C20F18 (NH) 2C20F18) has been suggested to be a
new kind of molecular quantum-dot cellular automata (MQCA) candidate. The possibility of …