Sentences with phrase «first electronic structure»

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.

Not exact matches

A water - splitting photocatalyst that is operable at up to 600nm has been developed for the first time, using a transition - metal oxynitride whose electronic structure is suitable for long wavelength absorption.

In this research, a water - splitting photocatalyst that is operable at up to 600nm was developed for the first time, using a transition - metal oxynitride whose electronic structure is suitable for long wavelength absorption.

For the first time, they managed to control the shape of the laser pulse to keep an electron both free and bound to its nucleus, and were at the same time able to regulate the electronic structure of this atom dressed by the laser.

The paper unites disparate views of electronic structure for the first time, helping to connect theory with organic chemistry notation.

First - principles electronic structure theory had matured to the point where materials I thought might be good candidates could be studied.

Her lab later came up with structures for penicillin, which influenced the development of antibiotics, and for vitamin B - 12, which her group determined with the aid of one of the first electronic computers.

I had some advantages: First - principles electronic structure theory — in which the structure and properties of chemical compounds are calculated by solving the Schrödinger equation — had just matured enough to allow the study of materials that I thought might be good multiferroics candidates.

«Injecting electrons jolts 2 - D structure into new atomic pattern: Study is first to show potential of energy - efficient next - gen electronic memory.»

«Finally, near - infrared spectroscopy provided information on the rest of the full electronic structure by probing electronic transitions into states above the ones probed by the first two techniques.

Conducts basic research over a wide swath of theoretical physics, ranging from strongly correlated electrons to first principle electronic structure theory.

In addition to showing excellent photocatalytic stability in electrolyte solutions with a pH as high as 13, these four phases appear to have important similarities in electronic structure, according to first - principles calculations.

A team of scientists from ETH Zurich in Switzerland and the Max Planck Institute for the Structure and Dynamics of Matter (MPSD) in Hamburg have, for the first time, unraveled the electronic dynamical processes that occur upon excitation of electrons in gallium arsenide at the attosecond timescale.

Professor Dresselhaus was one of the first researchers to map out the electronic structure of graphite, using various magneto - optical techniques.

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.

His research focuses on the development and application of quantum, many - body, first - principles electronic structure theory to strongly correlated electronic materials.

Although the structure was purposefully left open for this exploration, it seems reasonable that creating more specific guidelines might indeed be helpful for first - year teachers who are beginning to create an electronic portfolio, consistent with findings from Wade and Yarbrough (1996).

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