Related papers: Size-extensive polarizabilities with intermolecula…
Fluctuating-charge models are computationally efficient methods of treating polarization and charge-transfer phenomena in molecular mechanics and classical molecular dynamics simulations. They are also theoretically appealing as they are…
Polarization and charge transfer are important effects which are difficult to describe using conventional force fields. Charge equilibration models can include both of these effects in large-scale molecular simulations. However, these…
Our previously introduced QTPIE (charge transfer with polarization current equilibration) model (J. Chen and T. J. Martinez, Chem. Phys. Lett. 438, 315 (2007)) is a fluctuating-charge model with correct asymptotic behavior. Unlike most…
We have recently developed the QTPIE (charge transfer with polarization current equilibration) fluctuating-charge model, a new model with correct dissociation behavior for nonequilibrium geometries. The correct asymptotics originally came…
An analytical solution of fluctuating-charge models using Gaussian elimination allows us to isolate the contribution of charge conservation effects in determining the charge distribution. We use this analytical solution to calculate dipole…
Fully polarizable QM/MM approach based on fluctuating charges and fluctuating dipoles, named QM/FQF{\mu} (J. Chem. Theory Comput. 2019, 15 2233-2245), is extended to the calculation of vertical excitation energies of solvated molecular…
Simulations of charge transport in amorphous semiconductors are often performed in microscopically sized systems. As a result, charge carrier mobilities become system-size dependent. We propose a simple method for extrapolating a…
The charge-transfer (CT) together with the polarization energy appears at second and higher orders in symmetry-adapted perturbation theory (SAPT). At present there is no theoretically compelling way of isolating the charge-transfer energy…
Some open questions exist with fluctuation-induced forces between extended dipoles. Conventional intuition derives from large-separation perturbative approximations to dispersion force theory. Here we present a full non-perturbative theory.…
The recently proposed Partition Theory (PT) [J.Phys.Chem.A 111, 2229 (2007)] is illustrated on a simple one-dimensional model of a heteronuclear diatomic molecule. It is shown that a sharp definition for the charge of molecular fragments…
A self-consistent theory of both spin and charge fluctuations in the Hubbard model is presented. It is in quantitative agreement with Monte Carlo data at least up to intermediate coupling $(U\sim 8t)$. It includes both short-wavelength…
Comparing proposed quantities to analyze charged particle fluctuations in heavy ion experiments we find the dispersion of the charges in a central rapidity box as best suited. Various energies and different nuclear sizes were considered in…
We have in earlier papers presented an extension of Mueller's dipole cascade model, which includes subleading effects from energy conservation and running coupling as well as colour suppressed effects from pomeron loops via a ``dipole…
Variable charge models (e.g., EEM, QEq, ES+) in reactive molecular dynamics simulations often inherently impose a global charge transfer between atoms (approximating each system as ideal metal). Consequently, most surface processes (e.g.,…
Comparing quantities to analyze charged fluctuations in heavy ion experiments the dispersion of the charges in a central rapidity box was found to be best suited. Various energies and different nuclear sizes are considered in an explicit…
We investigate simultaneous effects of finite system size and global charge conservation on thermal fluctuations in the vicinity of a critical point. For that we consider a finite interacting system which exchanges particles with a finite…
The combination of protrusions and retractions in the movement of polarized cells leads to understand the effect of possible synchronisation between the two ends of the cells. This synchronisation, in turn, could lead to different dynamics…
Achieving precise control of photoinduced molecular charge transfer reactions underpins key emerging technologies. As such, the use of hybrid light-matter molecular exciton-polariton states has been proposed as a scheme to directly modify…
An effective model is introduced to illustrate finite volume effects beyond the usual momentum space constraints. The fluctuations of the chiral order parameter and the net baryon number, as well as their scaling properties, are…
Treating water as a linearly responding dielectric continuum on molecular length scales allows very simple estimates of solvation structure and thermodynamics for charged and polar solutes. While this approach can successfully account for…