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Coot displays electron density maps and atomic models and allows model manipulations such as idealization, real space refinement, manual rotation/translation, rigid-body fitting, ligand search, solvation, mutations, rotamers, and Ramachandran idealization. The software is designed to be easy-to-learn for novice users, achieved by ensuring that ...
The Monte Carlo method for radiation particle transport has its origins at LANL dates back to 1946. [3] The creators of these methods were Stanislaw Ulam, John von Neumann, Robert Richtmyer, and Nicholas Metropolis. [4] Monte Carlo for radiation transport was conceived by Stanislaw Ulam in 1946 while playing Solitaire while recovering from an ...
The Bohr model of the hydrogen atom (Z = 1) or a hydrogen-like ion (Z > 1), where the negatively charged electron confined to an atomic shell encircles a small, positively charged atomic nucleus and where an electron jumps between orbits, is accompanied by an emitted or absorbed amount of electromagnetic energy (hν). [1]
Characterization of transport properties requires fabricating a device and measuring its current-voltage characteristics. Devices for transport studies are typically fabricated by thin film deposition or break junctions. The dominant transport mechanism in a measured device can be determined by differential conductance analysis.
The Bohr–Sommerfeld model (also known as the Sommerfeld model or Bohr–Sommerfeld theory) was an extension of the Bohr model to allow elliptical orbits of electrons around an atomic nucleus. Bohr–Sommerfeld theory is named after Danish physicist Niels Bohr and German physicist Arnold Sommerfeld .
Atomic orbitals are basic building blocks of the atomic orbital model (or electron cloud or wave mechanics model), a modern framework for visualizing submicroscopic behavior of electrons in matter. In this model, the electron cloud of an atom may be seen as being built up (in approximation) in an electron configuration that is a product of ...
The MO diagram for diboron (B-B, electron configuration 1σ g 2 1σ u 2 2σ g 2 2σ u 2 1π u 2) requires the introduction of an atomic orbital overlap model for p orbitals. The three dumbbell-shaped p-orbitals have equal energy and are oriented mutually perpendicularly (or orthogonally).
Quantum electron energy states for electron are found using the electron quantum Hamiltonian, which is generally composed of kinetic (-ħ 2 ∇ 2 /2m e) and potential energy terms (φ e). Atomic orbital, a mathematical function describing the wave-like behavior of either an electron or a pair of electrons in an atom , can be found from the ...