Self-consistent-field (SCF) values are reported for all Cartesian tensor components of the dipole, quadrupole, and octupole moments (mu, Theta, Omega) and polarizabilities ...

This notebook is used to teach basics of Hückel molecular orbital (MO) theory to high school students in the course "Introduction to Computational Chemistry" and the course ...

We investigate the dynamical approach towards equilibrium during the wave-particle interaction process in plasmas. Particle in Cell (PIC) simulations are compared with a ...

The near-infrared (NIR) emission spectrum of H12C15N was measured in the 6050–6500 cm1 range at a resolution of 0.044 cm1 using an emission setup available at the ...

This textbook takes a broad yet thorough approach to mechanics, aimed at bridging the gap between classical analytic and modern differential geometric approaches to the ...

The study presented is an investigation of the non-linear dynamics and stability of simply supported, circular cylindrical shells containing inviscid incompressible fluid ...

A cellular-automaton of multiple random walkers is proposed to simulate d-dimensional many-body interacting lattice gas system. The fully parallel dynamics of the random ...

The broad categories of computational biophysics are Simulation, Visualisation and Modelling. At a finer scale, it embraces a wide range of areas including numerical methods, ...

Stokesian Dynamics, a method developed by Brady and Bossis in the 80s, simulate the 3D motion of hydrodynamically interacting spheres at low Reynolds numbers. This program ...

We discuss (a) the construction of formulas for the puckering of 4 and 5 atom rings from simple geometrical principles; (b) the application of these formulas to the study of ...