We present molecular dynamics simulation evidence of spontaneous formation of quasi-one-
dimensional (Q1D) hydrogen gas hydrates within single-walled carbon nanotubes (SW …

A study based on Born–Oppenheimer molecular dynamics (BOMD) of the
subphthalocyanine (SubPc) with a chloride attached to the central boron atom was carried …

Born–Oppenheimer molecular dynamics of p-nitroaniline (PNA) in water was carried out and
the electronic structure was investigated by time-dependent density functional theory …

The dynamics and electronic properties of liquid H 2 S were investigated by Born–
Oppenheimer molecular dynamics (BOMD). The Vydrov and Van Voorhis VV10 exchange …

The electronic absorption spectra of liquid and supercritical CO 2 (scCO 2) are investigated
by coupling a many-body energy decomposition scheme to configurations generated by …

We report free energy barriers for the ground-state dissociation of the guanosine nucleotide
anion in solution, employing implicit and explicit solvation models. The latter was based on …

Magnetic properties are a very sensitive probe of hydrogen bond interactions. In this work,
the magnetic shielding constants of liquid hydrogen cyanide (HCN) were investigated …

The magnetic properties and the core and inner valence electron binding energies of liquid
water are investigated. The adopted methodology relies on the combination of molecular …

The aim of this thesis is to deploy and develop quantum physics to account for the role of fast
electronic dynamics on water's characteristics, in particular, for water under confinement …

A discussion on the structure, dynamics and electronic properties of liquids and complex
molecular systems in solution is presented. Special emphasis is placed on the sequential …