Sentences with phrase «molecular electronic structure»

In results published in the American scientific journal Science Advances, the team was able to demonstrate the guiding influence of the molecular electronic structure in controlling superconductivity and achieving the maximum Tc, opening the way to new routes in the search of new molecular superconductors with enhanced figures of merit.

The controlling role of the molecular electronic structure was then identified by demonstrating that the parent insulating state involves Jahn - Teller distortion * 3 of the molecular anions that produces the magnetism from which the superconductivity emerges (Nature Communications 3, 912, 2012).

Not exact matches

A global team led by University of Edinburgh chemists made a series of metallo - carbon neptunium compounds and carried out in - depth analyses to determine their molecular and electronic structures.

The team utilized ab initio calculations of atoms» electronic structures and put these calculations in motion using molecular dynamics simulations.

Their results are a significant step toward decoupling the cooling mechanism from the internal electronic structure — the «Holy Grail» of general molecular laser cooling.

«Researchers have long studied ways to modify the molecular structure of polymers to engineer their mechanical, optical or electronic properties, but very few studies have examined molecular design approaches to engineer their thermal properties,» Pipe said.

This research is providing fundamental knowledge about the relationship between electronic properties and molecular structure of materials that could be used in solar cells.

11:10 Benjamin Stamm: Recent Progress in the DomainDecomposition Paradigm for Implicit Solvation Models 11:50 Jaydeep Bardhan: Improving the accuracy ofcontinuum solvent models using the solvation - layer interface condition (SLIC) 12:10 Giuseppe Fisicaro: Soft - sphere continuum solvation in electronic structure calculations 12:30 Monica Bugeanu: Molecular cavity generation for quadrangular patches

Adopting the scheme of chemical disorder, which has been proved to successfully capture the variety of eumelanin protomolecules, we show that (1) the formation process of eumelanin protomolecules from the constituting monomers is generally hindered in a solvent environment with respect to vacuum and (2) key factors in improving the adhesion properties and band lineup of the molecules on an inorganic interface are the molecular electronic state and the planarity of their structures.

For more than 20 years he has been a lead developer of the PSI quantum chemistry package, which was one of the first electronic structure packages to be distributed under a fully open - source license and is used by thousands of molecular scientists worldwide.

The ILL neutron scattering facilities provide an indispensable analytical tool for the analysis of the structure of novel conducting and magnetic materials for future electronic devices, the measurement of stresses in mechanical materials, and investigations into how complex molecular assemblies behave, particularly in a biological environment.

The journal also focuses on the technological aspects of pathology, including molecular biology techniques, morphometry aspects (stereology, DNA analysis, syntactic structure analysis), communication aspects (telecommunication, virtual microscopy, virtual pathology institutions, etc.), and electronic education and quality assurance (for example interactive publication, on - line references with automated updating, etc.).

By combining first - principles molecular dynamics simulations with state - of - the - art electronic structure methods, the team could predict the excitation energies of the solvents and solutes, such as the ionization potentials of the solvated ions.

Understanding the chemical reactions that can create tiny molecular cages that hold other «guest» molecules — structures called clathrates — is key to creating a new generation of electronic devices and possible energy materials.

New Hybrid quantum mechanics / molecular mechanics (QM / MM) software must be capable of transparently combining accurate, scalable electronic structure methods with multilayer models, inclusion of environmental effects, and efficient dynamical sampling methods.

Reply to Wallington et al.: Differences in electronic structure of global warming molecules lead to different molecular properties