Eigenvalue Problem in Quantum Electrodynamics

Dielectric Relaxation and Solvation Dynamics of Water in Complex Chemical and Biological Systems

“…The dielectric relaxation spectrum of pure water has been investigated in considerable detail by different experimental techniques as well as by molecular dynamics simulations. [55][56][57][58][59][60][61][62][63][64][65][66][67][68] Molecular theories of dielectric relaxation provide microscopic understanding of the relaxation phenomena. [57][58][59][60][61][62][69][70][71][72][73] Dielectric relaxation measures the phenomenological coefficient (ω), which is then connected to the total dipole moment time correlation function, 〈M B (t)M B (0)〉, where M B (t) is the total dipole moment of the whole system.…”

Theoretical Methods for the Description of the Solvent Effect in Biomolecular Systems

“…However, they do not give reliable representations of some key properties such as the dielectric constant of the pure liquid. [391][392][393][394][395] The models of solvents which are currently used were mostly de-veloped in the 1970s and 1980s, [396][397][398][399][400][401][402] and there is a general consensus that not much improvement to them is possible unless the formalism of the force field is modified (see below).…”

Polyoxometalates in Solution: Molecular Dynamics Simulations on the α-PW12O403- Keggin Anion in Aqueous Media

“…The equations of motion were integrated through a leapfrog 17 algorithm with a time step of 2 fs, while leapfrog implicit quaternions [18][19] were used to integrate the rotational part of the equations of motion. All the simulations were performed with periodic boundary conditions and the reaction field methodology 20 with the choice RF f ∞ to account for the longrange electrostatic interactions. The reaction field and LJ cutoff lengths were set to 10 Å.…”