Electronic structures, electrostatic

Compiled here are existing electronic structure, electrostatics, and transport codes that utilize real-space and MG or multiscale methods. The vitality of this field of computational science is self-evident. 

Electronic structure Electrostatic potential Charge distribution (multipoles) Polarizability and hyperpolarizability... 

The most elementary mean-field models of electronic structure introduce a potential that an electron at r would experience if it were interacting with a spatially averaged electrostatic charge density arising from the N- 1 remaining electrons ... 

Computer simulations of electron transfer proteins often entail a variety of calculation techniques electronic structure calculations, molecular mechanics, and electrostatic calculations. In this section, general considerations for calculations of metalloproteins are outlined in subsequent sections, details for studying specific redox properties are given. Quantum chemistry electronic structure calculations of the redox site are important in the calculation of the energetics of the redox site and in obtaining parameters and are discussed in Sections III.A and III.B. Both molecular mechanics and electrostatic calculations of the protein are important in understanding the outer shell energetics and are discussed in Section III.C, with a focus on molecular mechanics. 

Edit Output File icon xlix effective core potentials 101 electron affinity 142 electron correlation 6, 114,118 electron density 165 electron spin 259 electronic structure theory 3 electrostatic potential-derived charges CHelpG 196... 

Compare electrostatic potential maps of enolates derived from 2-butanone, 4,4-dimethyl-2-pentanone, 4,4,4-trifluoro-2-butanone and l-phenyl-2-propanone with those of acetone. Which substituents cause significant changes in the electronic structure of these enolates and what are the nature of these changes Justify your answers by making drawings of any important resonance contributors. 

Vinylic carbocation, electronic structure of, 263 electrostatic potential map of. 

In all these salts, the intermolecular I-Cr(Br ) distances are much shorter than the corresponding Danis distances (Table 2), indicating very strong interactions, most probably attributable to an important electrostatic contribution. Furthermore, these salts are highly conducting and exhibit a variety of electronic structures, from completely two-dimensional to quasi one-dimensional, with original TTF- TTF overlap patterns observed here... 

The QM/MM interactions (Eqm/mm) are taken to include bonded and non-bonded interactions. For the non-bonded interactions, the subsystems interact with each other through Lennard-Jones and point charge interaction potentials. When the electronic structure is determined for the QM subsystem, the charges in the MM subsystem are included as a collection of fixed point charges in an effective Hamiltonian, which describes the QM subsystem. That is, in the calculation of the QM subsystem we determine the contributions from the QM subsystem (Eqm) and the electrostatic contributions from the interaction between the QM and MM subsystems as explained by Zhang et al. [13],... 

The control parameter in an STM, the current in the tunneling junction, is always due to the same physical process. An electron in one lead of the junction has a nonvanishing probability to pass the potential barrier between the two sides and to tunnel into the other lead. However, this process is highly influenced by (i) the distance between the leads, (ii) the chemical composition of the surface and tip, (iii) the electronic structure of both the systems, (iv) the chemical interactions between the surface and the tip atoms, (v) the electrostatic interactions of the sample and tip. The main problem, from a theoretical point of view, is that the order of importance of all these effects depends generally on the distance and therefore on the tunneling conditions [5-8]. 

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