Abstract In this work, Molecular Dynamics simulation (MD), GIAO-DFT-NMR, and TD-DFT
results are obtained to study structural, energetic, dynamics, and spectroscopy properties of …

In this work, we observe the behavior of the dipole moment, atomic charges, solute–solvent
interactions and NMR spectroscopy of aliphatic amino acids in a water solution via the …

Here we present calculations of electrical, energetic and magnetic properties of the amino
acids arginine, aspartic acid, glutamic acid, histidine and lysine in water solution. The …

We employ molecular dynamics (MD) simulations to assess the electrical behavior of the
atomic charges of a fullerene immersed in an ionic liquid (and water). From solute-solvent …

Abstract The Sequential Monte Carlo/Quantum Mechanics approach was used for
investigate the solvent effect on the solute-solvent structure and spectroscopic properties of …

In this study, we explored how the growth of peptide chains containing valines impacts
nuclear magnetic resonance (NMR) and optical absorption spectra. Results stem from …

We develop a study using Molecular Dynamics and DFT to investigate the absorption
spectrum of (Thr) n in-water. Results of MD-simulations characterize the solute-solvent …

We investigate the behavior of the spectroscopic properties of (α-) β-glucose and maltose in
water solution using the S-MC/QM method. TD-CAM-B3LYP/6-311++ G (2d, 2p) and TD …

Abstract Using the Polarizable Continuum Model (PCM), we investigated the solvent effect
on the spectroscopic properties of three different groups of molecules with potential …

We combined different models of solvation and density functional theory calculations to
study the magnetic properties of uracil in the liquid dimethyl sulfoxide environment. Special …