Related papers: Nonorthogonal tight-binding model for hydrocarbons
Under many conditions, biomolecules and nanoparticles associate by means of attractive bonds, due to hydrophobic attraction. Extracting the microscopic association or dissociation rates from experimental data is complicated by the…
Computational models of atmospheric composition are not always physically consistent. For example, not all models respect fundamental conservation laws such as conservation of atoms in an interconnected chemical system. In well performing…
There is a large discrepancy between the experimental observations and the theoretical predictions in the morphology of hexagonal boron nitride (h-BN) nanosheets. Theoretically-predicted hexagons terminated by armchair edges are not…
We present an evolutionary construction technique of formation energy convex hull to search for thermodynamically stable compounds. In this technique, candidates with a wide variety of chemical compositions and crystal structures are…
Molecular machines described in this paper are meant to be such molecular systems that make use of conformational mobility (i.e. hindered rotation around chemical bonds and molecular construction deformations with formation and breakage of…
The electron transport through the nanotube junctions which connect the different metallic nanotubes by a pair of a pentagonal defect and a heptagonal defect is investigated by Landauer's formula and the effective mass approximation. From…
Quantum transport properties through single polycyclic hydrocarbon molecules attached to two metallic electrodes are studied by the use of Green's function technique. A parametric approach based on the tight-binding model is introduced to…
We investigate the binding of single and quadruple hydrogen molecules on a positively charged Ca ion. By comparing with benchmark quantum Monte Carlo (QMC) calculations we demonstrate wide variability in other more approximate electronic…
We consider the effect of various defects and boundary structures on the low energy electronic properties in conducting zigzag and armchair carbon nanotubes. The tight binding model of the conduction bands is mapped exactly onto simple…
The hydrogen atom as relativistic bound-state system of a proton and an electron in the complex-mass scheme is investigated. Interaction of a proton and an electron in the atom is described by the Lorentz-scalar Coulomb potential; the…
A basic model of hydrogen bonds related to $\rm{H}_2\rm{O}$, which is adapted from the Jaynes--Cummings model, is suggested, and its different dynamic features are studied theoretically. In this model, the making and breaking of hydrogen…
Conventional approaches to the capture of CO_2 by metal-organic frameworks focus on equilibrium conditions, and frameworks that contain little CO_2 in equilibrium are often rejected as carbon-capture materials. Here we use a statistical…
The adsorption of metal atoms on nanostructures, such as graphene and nanotubes, plays an important role in catalysis, electronic doping, and tuning material properties. Quantum chemical calculations permit the investigation of this process…
Water confinement inside a carbon nanotube (CNT) has been one of the most exciting subjects of both experimental and theoretical interest. Most of the previous studies, however, considered CNT structures with simple cylindrical shapes. In…
We apply the mode coupling theory (MCT) which was recently worked out for molecular liquids to a liquid of diatomic, rigid molecules. Using the static correlators from a molecular dynamics simulation, we have solved the MCT-equations for…
Many large scale numerical simulations of astrophysical plasmas must also reproduce the hydrogen ionization and the resulting emission spectrum, in some cases quite accurately. We describe a compact model hydrogen atom that can be readily…
The optical absorption spectrums of nanomotors made from double-wall carbon nanotubes have been calculated with the time-dependent density functional based tight binding method. When the outer short tube of the nanomotor moves along or…
The last years saw a renewal of interest for hypersonic research in general and regenerative cooling specifically, with a large increase of the number of dedicated facilities and technical studies. In order to quantify the heat transfer in…
The most important factor for quantitative results in molecular dynamics simulation are well developed force fields and models. In the present work, the development of new models and the usage of force fields from the literature in large…
A major challenge for molecular modeling consists in optimizing the unlike interaction potentials. In many cases, combination rules are generally suboptimal when accurate predictions of properties like the mixture vapor pressure are needed.…