Related papers: Effect of quantum nuclear motion on hydrogen bondi…
In this work, we provide an answer to the question: how sudden or adiabatic is a change in the frequency of a quantum harmonic oscillator (HO)? To do this, we investigate the behavior of a HO, initially in its fundamental state, by making a…
We analyze the pressure-induced metal-insulator transition in a two-dimensional vertical stack of $H_2$ molecules in x-y plane, and show that it represents a striking example of the Mott-Hubbard-type transition. Our combined exact…
In this doctoral thesis we have studied the quantum properties of several models which have been classified as statical and dynamical systems. The first part has been devoted to investigate the properties of the statical models including…
Recent papers have considered moving breathers (MBs) in DNA models including long range interaction due to the dipole moments of the hydrogen bonds. We have recalculated the value of the charge transfer when hydrogen bonds stretch using…
We propose an alternative to the usual time--independent Born--Oppenheimer approximation that is specifically designed to describe molecules with symmetrical Hydrogen bonds. In our approach, the masses of the Hydrogen nuclei are scaled…
We study topological solitary waves (kinks and antikinks) in a nonlinear one-dimensional Klein-Gordon chain with the on-site potential of a double-Morse type. This chain is used to describe the collective proton dynamics in…
Entanglement of bosonic modes of material oscillators is studied in the context of two bilinearly coupled, nonlinear oscillators. These oscillators are realizable in the vibrational-cum-bending motions of C-H bonds in dihalomethanes. The…
$\delta$-AlOOH ($\delta$) is a high-pressure hydrous phase that participates in the deep geological water cycle. At 0 GPa, $\delta$ has asymmetric hydrogen bonds (H-bonds). Under pressure, it exhibits H-bond disordering, tunneling, and…
Nonadiabatic coupling between electrons and molecular motion at metal surfaces leads to energy dissipation and dynamical steering effects during chemical surface dynamics. We present a theoretical approach to the scattering of molecules…
Quantum-statistical correlation measurements in high-energy physics represent an important tool to obtain information about the space-time structure of the particle-emitting source. There are several final state effects which may modify the…
We present an inelastic neutron scattering study of liquid and solid hydrogen carried out using the wide Angular Range Chopper Spectrometer at Oak Ridge National Laboratory. From the observed dynamic structure factor, we obtained empirical…
We study the link between atomic motion and exciton transport in flexible Rydberg aggregates, assemblies of highly excited light alkali atoms, for which motion due to dipole-dipole interaction becomes relevant. In two one-dimensional atom…
Two dimensional (2D) colloids exhibit intriguing phase behaviors distinct from those in three dimensions, as well as dynamic heterogeneity reminiscent of glass-forming liquids. Here, using discontinuous molecular dynamics simulations, we…
Recent works have shown that the spectroscopic access to highly-excited states provides enough information to characterize transition states in isomerization reactions. Here, we show that the transition state of the bond breaking HCN-HNC…
Symmetry energy for asymmetric nuclear matter at subsaturation densitieswas investigated in the framework of an isospin-dependent quantum molecular dynamics model.Asingle ratio of neutrons and protons is comparedwith the experimental data…
In this paper, a simple $\rm{H}_2\rm{O}$-related hydrogen-bonded model is proposed, and different types of phonons are introduced to describe the macro- and micro- vibrations of particles in this model. $[(\rm{H}_2\rm{O})_2]^m$ cluster…
A dynamical study of the decay of a metastable state by quantum tunneling through an anisotropic, non separable, two-dimensional potential barrier is performed by the numerical solution of the time-dependent Schrodinger equation. Initial…
Coherent hopping of excitation rely on quantum coherence over physically extended states. In this work, we consider simple models to examine the effect of symmetries of delocalized multi-excitation states on the dynamical timescales,…
The accurate calculation of the (differential) correlation energy is central to the quantum chemical description of bond-formation and bond-dissociation processes. In order to estimate the quality of single- and multi-reference approaches…
We review the effect of hadron structure changes in a nuclear medium using the quark-meson coupling (QMC) model, which is based on a mean field description of non-overlapping nucleon (or baryon) bags bound by the self-consistent exchange of…