Related papers: Iodine molecule modifications with high pressure
We study the stability of the hydrogen molecule interacting with the environment according to the balanced gain and loss energy scheme. We determined the properties of the molecule taking into account all electronic interactions, where the…
We demonstrate in this paper that high pressure can promote the reactions between the ionic compounds and H2 molecules and form thermodynamically stable hybrid compounds. Using crystal structure search method based on first principles…
Conjugated polymers are observed to aggregate in solution. To account for this observation we propose a inter-chain binding mechanism based on the intermolecular tunneling of the delocalized $\pi$-electrons occurring at points where the…
Using first principles simulations we have investigated the structural and bonding properties of dense fluid oxygen up to 180 GPa. We have found that band gap closure occurs in the molecular liquid, with a "slow" transition from a…
Elements of group I in the Periodic table have valence electrons of s-type and are usually considered as simple metals. Crystal structures of these elements at ambient pressure are close-packed and high-symmetry of bcc and fcc types,…
Two-dimensional (2D) materials have wide applications towards electronic devices, energy storages, and catalysis, et al. So far, most of the pure element 2D materials are composed of group IIIA,IVA, and VA elements. Beyond the scope, the…
Main focus of this paper is to explore the possibility of findings two deuterated isotopomers of H2Cl+ (Chloronium) in and around the Interstellar Medium (ISM). Presence of Chloronium ion has recently been confirmed by Herschel Space…
The chemical behavior of water under extreme pressures and temperatures lies at the heart of processes shaping planetary interiors, influences the deep carbon cycle, and underpins innovative high-temperature, high-pressure synthesis of…
We report a characterization of the high-pressure behavior of zinc-iodate, Zn(IO3)2. By the combination of x-ray diffraction, Raman spectroscopy, and first-principles calculations we have found evidence of two subtle isosymmetric structural…
The high-pressure properties of fluorine and chlorine are not yet well understood because both are highly reactive and volatile elements, which has made conducting diamond anvil cell and x-ray diffraction experiments a challenge. Here we…
In interiors of celestial objects matter is subdued to extremely high values of pressure.Theoretical analysis of the behaviour of atoms and molecules under high pressure is a complex quantum mechanical and statistical problem. The aim of…
Several diatomic transition metal oxides, rare-earth metal oxides and fluorides have the unusual property that their bond dissociation energy is larger than their ionization energy. In these molecules, bound levels above the ionization…
We study the structural evolution of turbulent molecular clouds under the influence of ionizing radiation emitted from a nearby massive star by performing a high resolution parameter study with the iVINE code. The temperature is taken to be…
Myoglobin modulates the binding of diatomic molecules to its heme group via hydrogen-bonding and steric interactions with neighboring residues, and is an important benchmark for computational studies of biomolecules. We have performed…
Polyhydrides have been shown to form novel structures at high pressure, which may be found in the interiors of giant planets. With density functional molecular dynamics simulations we studied the behavior of ammonium polyhydride compounds…
It is generally assumed that solid hydrogen will transform into a metallic alkali-like crystal at sufficiently high pressure. However, some theoretical models have also suggested that compressed hydrogen may form an unusual two-component…
At high pressure, the typical behavior of elements dictated by the periodic table - including oxidation numbers, stoichiometries in compounds, and reactivity, to name but a few - is altered dramatically. As pressure is applied, the…
We analyze the formation and evolution statistics of single molecule junctions bonded to gold electrodes using amine, methyl sulfide and dimethyl phosphine link groups by measuring conductance as a function of junction elongation. For each…
Molecular dynamics simulations for aqueous sodium chloride solutions were carried out at various concentrations. Supplementary to the Debye-H\"uckel theory, reversible transient nucleation of ions was observed even in dilute solutions. The…
When a hydrophilic solute in water is suddenly turned into a hydrophobic species, for instance, by photoionization, a layer of hydrated water molecules forms around the solute on a time scale of a few picoseconds. We study the dynamic…