Sentence examples for molecular electron density from inspiring English sources

The partial and total energy-conjugates of the stockholder-AIM pieces of the molecular electron density are identified.

DensToolKit is a suite of cross-platform, optionally parallelized, programs for analyzing the molecular electron density and several fields derived from it.

They then partition the obtained molecular electron density (or a density-derived quantity) into atomic contributions (atomic partial charges) according to various population analyses [9 19].

In this naive example, the asset is the molecular electron density (computed or measured), whereas the investment is the electron density of the isolated atom, calculated in its ground state and spherically averaged.

The quantum mechanical approaches first calculate a molecular wave function by a combination of some theory level (e.g., HF, B3LYP, MP2) and basis set (e.g., STO-3G, 6 31G*), and then partition this wave function among the atoms (i.e., the assignment of a specific part of the molecular electron density to each atom).

In the first step, the crystal or molecular electron density is calculated using the GGA functional according to Perdew, Burke and Ernzerhof (PBE) [35].

The more interesting feature of Gavezzotti's approach was the estimation of polarization energy, genuinely deconvoluted from zero order electrostatic interaction if starting from molecular electron densities evaluated in the gas phase, as well as the estimation of repulsion and dispersion.

In an improved implementation of HAR in the quantum crystallography program TONTO (Jayatilaka & Grimwood, 2003 ▶), cycles of molecular electron-density calculations, aspherical-atom partitioning and least-squares refinement are now iterated to convergence in an automatic manner (Capelli et al., 2014 ▶).

Two types of aspherical-atom refinements were performed: in invariom refinement (Dittrich et al., 2005 ▶, 2006 ▶, 2013 ▶) the molecular electron-density distribution is reconstructed from Hansen/Coppens' multipole-model parameter values (Hansen & Coppens, 1978 ▶) as tabulated in the generalized invariom database (Dittrich et al., 2013 ▶).

Molecular structures, electron density distribution and the eigenvalues of the Highest Occupied Molecular Orbital (HOMO) and the Lowest Unoccupied Molecular Orbital (LUMO) of each compound and their ionised forms were calculated using Spartan 14 V1.1.4 molecular modelling suite package.

The output files from several of these codes can also be read directly, this functionality was recently split out into OpenQube - a library to read quantum computational code log files, and calculate molecular orbitals, electron density and other output.