相关论文: The MCAS Way

Using a tight binding model we calculate the conductance of monovalent atomic chains for different contact geometries. The leads connected to the chains are modelled as semi-infinite fcc lattices with different orientations and couplings.…

A molecular description for magic-number configurations of interacting electrons in a quantum dot in high magnetic fields developed by one of the authors has been elaborated for four, five and six electron dots. For four electrons, the…

A new approach to chemical bonding is introduced in order to provide an improved understanding of the connection between basic quantum mechanics and the covalent pair bond. It's focus is on the fact that the energy of the bond is largely…

When a one-atom maser is operated in the standard way -- excited, resonant two-level atoms traverse the resonator at random times -- the emerging atoms are entangled with the cavity field. As a consequence, the results of measurements on…

It can be argued that electron correlation, as a concept, deserves the same prominence in general chemistry as molecular orbital theory. We show how it acts as Nature's "chemical glue" at both the molecular and supramolecular levels.…

High-spin molecules allow for bottom-up qubit design and are promising platforms for magnetic sensing and quantum information science. Optical addressability of molecular electron spins has also been proposed in first-row transition metal…

An historical overview is given of the relevant steps that allowed the genesis of the quantum theory of the chemical bond, starting from the appearance of the new quantum mechanics and following later developments till approximately 1931.…

Polyoxometalates (POMs) are unconventional electro-active molecules with a great potential for applications in molecular memories, providing efficient processing steps onto electrodes are available. The synthesis of the organic-inorganic…

We have studied the ground state bulk properties of magnesium isotopes using axially symmetric relativistic mean field formalism. The BCS pairing approach is employed to take care of the pairing correlation for the open shell nuclei. The…

This paper introduces a new representation method that is mainly based on chemical bonds among atoms in materials. Each chemical bond and its surrounded atoms are considered as a unified unit or a local structure that is expected to reflect…

Molecular Mechanics describes molecules as particle configurations interacting via classical potentials. These {\it configurational energies} usually consist of the sum of different phenomenological terms which are tailored to the…

It is proposed that meson resonances are linear combinations of q-qbar and meson-meson (MM); baryon resonances are combinations of qqq and meson-baryon (MB). Mixing between these combinations arises via decays of confined states to…

Quantum dots are small conductive regions in a semiconductor, containing a variable number of electrons (N=1 to 1000) that occupy well defined discrete quantum states. They are often referred to as artificial atoms with the unique property…

Irradiation of a molecular system by an intense laser field can trigger dynamics of both electronic and nuclear subsystems. The lighter electrons usually move on much faster, attosecond time scale but the slow nuclear rearrangement damps…

The equivalence postulate approach to quantum mechanics aims to formulate quantum mechanics from a fundamental geometrical principle. Underlying the formulation there exists a basic cocycle condition which is invariant under…

The concept of atoms in molecules (AIM) is one of the cornerstones of the structural theory of chemistry however, in contrast to the free atoms a comprehensive quantum mechanical theory of AIM has never been proposed. Currently the most…

A number of electronic devices involve metal/oxide interfaces in their structure where the oxide layer plays the role of electrical insulator. As the downscaling of devices continues, the oxide thickness can spread over only a few atomic…

Intraatomic orbital hybridization and interatomic bond formation are the two fundamental processes when real atoms are condensed to form matter. Artificial atoms mimic real atoms by demonstrating discrete energy levels attributable to…

We present a comprehensive investigation of semi-classical transport properties of n-type ternary compound AlGaAs2, using Rode's iterative method. Four scattering mechanisms, have been included in our transport calculation, namely, ionized…

We study the forms of the orbits in a symmetric configuration of a realistic model of the H2O molecule with particular emphasis on the periodic orbits. We use an appropriate Poincar\'e surface of section (PSS) and study the distribution of…