相关论文: Robust and accurate computational estimation of th…
The molecular polarizability describes the tendency of a molecule to deform or polarize in response to an applied electric field. As such, this quantity governs key intra- and inter-molecular interactions such as induction and dispersion,…
Using a new semi empirical method for calculating molecular polarizabilities and the Clausius Mossotti relation, we calculated the static dielectric constants of dry proteins for all structures in the protein data bank (PDB). The mean…
Laser-induced alignment of particles and molecules was long envisioned to support three-dimensional structure determination using "single-molecule diffraction" with x-ray free-electron lasers [PRL 92, 198102 (2004)]. However, the alignment…
The structural dynamics of macromolecules is important for most microbiological processes, from protein folding to the origins of neurodegenerative disorders. Noninvasive measurements of these dynamics are highly challenging. Recently,…
Under the most common experimental conditions, the adsorption of proteins to solid surfaces is an spontaneous process that leads to a rather compact layer of randomly oriented molecules. Due to the importance of this process for the…
We compute the photon polarization tensor at one-loop order in the presence of a constant and uniform electric field. Our calculation is carried out for arbitrary field strength using the Schwinger proper-time formalism, and we explicitly…
The characterisation of small low conducting inclusions in an otherwise uniform background from low-frequency electrical field measurements has important applications in medical imaging using electrical impedance tomography as well as in…
We present a novel approach to model ultrafast time-dependent nonlinear optical polarization sensitive signals emitted from randomly-oriented molecules. By projecting the laboratory-frame analyzer polarization axis into the molecular frame…
Polar molecules are desirable systems for quantum simulations and cold chemistry. Molecular ions are easily trapped, but a bias electric field applied to polarize them tends to accelerate them out of the trap. We present a general solution…
A linear scaling method for calculation of the static {\em ab inito} response within self-consistent field theory is developed and applied to calculation of the static electric polarizability. The method is based on density matrix…
Recent molecular dynamics simulations show that thermal gradients can induce electric fields in water that are comparable in magnitude to electric fields seen in ionic thin films and biomembranes. This surprising non-equilibrium phenomenon…
The dielectric properties of molecules or nanostructures are usually modified in a complex manner, when assembled into a condensed phase. We propose a first-principles method to compute polarizabilities of sub-entities of solids and…
The vacuum polarization tensor in strong external magnetic fields has been evaluated numerically for various strengths of magnetic fields and momenta of photons under the threshold of the $e^{\pm}$ pair creation. The fitting formula has…
The propensity of molecules to spatially align along the polarization vector of intense, pulsed light fields is related to readily-accessible parameters (molecular polarizabilities, moment of inertia, peak intensity of the light and its…
A generalized approach derived from Blochs equation of motion of nuclear magnetic moments is presented to model the frequency, magnetic field, spin density, and temperature dependencies in the electromagnetic permeability tensor for…
Theoretical spectroscopy is a powerful tool to describe and predict optical properties of materials. While nowadays routinely performed, first-principles calculations only provide bulk dielectric tensors in Cartesian coordinates. These…
The polarizability measures how the system responds to an applied electrical field. Computationally, there are many different ways to evaluate this tensorial quantity, some of which rely on the explicit use of the external perturbation and…
The emergence of ultra-fast X-ray free-electron lasers opens the possibility of imaging single molecules in the gas phase at atomic resolution. The main disadvantage of this imaging technique is the unknown orientation of the sample exposed…
Electrostatic interactions involving proteins depend not just on the ionic charges involved but also on their chemical identities. Here we examine the origins of incompletely understood differences in the strength of association of…
Ab initio calculation of dielectric response with high-accuracy electronic structure methods is a long-standing problem, for which mean-field approaches are widely used and electron correlations are mostly treated via approximated…