Sentences with phrase «electronic structure methods»

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.

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.

She has developed numerous electronic structure methods, and is a leading developer of the Q - Chem package, as well as the open - sourcelibtensor library.

In fact, my postdoctoral training at Yale had involved extending existing electronic structure methods so that they could be used to study magnetic systems — exactly what I needed to predict the properties of new multiferroics.

My postdoctoral work had involved extending electronic structure methods to study magnetic systems — exactly what I needed to predict the properties of new multiferroics.

Not exact matches

Using their atomic assembly method, the research team demonstrated complete control by creating two real - life structures inspired by fundamental model systems with exotic electronic properties.

The special treatment alters the chemical composition of the complex sandwich structure — thereby altering its electronic properties, as confirmed by various methods including detailed electron microscope investigations.

Starting with 2 - D structures formed using state - of - the - art methods in semiconductor manufacturing and carefully placed «Kirigami cuts,» the researchers created more than 50 different mostly closed 3 - D structures that, in theory, could contain cells or support advanced electronic or optoelectronic devices.

A patent is pending for the method, which is particularly suitable for measuring rough surfaces, for example those of semiconductor structures for electronic devices or folded biomolecules.

Methods: When NaCl crystallizes out of water at room temperature with no additional energy added, it emits a cobalt blue glow, indicating that electronic transitions are occurring and in direct contradiction to the general belief that salt crystallization does not involve a change in electronic structure or that the NaCl retains its ionic character.

Dr. Martin Head - Gordon is an electronic structure theorist who is known for development of linear scaling methods for performing density functional theory calculations, for new methods for calculating electronic excited states, and for advances in electron correlation methods, including the development of widely used density functionals and many - electron wavefunction theory.

He developed methods to calculate the electronic structures and optical properties of nanosystems containing tens of thousands of atoms.

Dr. Wang's research interest is in developing ab initio electronic structure calculation methods and applying these methods to material design, discovery, and mechanistic understanding.

The same could be true of the next generation of lawyers and their current legal research professors.2 We have likely reached a point at which our frames of reference diverge sufficiently that we don't share a common reference point for approaching the structure of legal research.3 Arguably, the tech - saturated millennials need a solid research foundation more than any generation before them.4 Yet many of them regard our legal research instruction as cumbersome or outdated.5 Having grown up using intuitive electronic devices, and using them to good advantage, 6 many modern law students resist legal research methods that require rigidity, formality, or — worst of all — a trip to a print library.7 Indeed, many of them are downright «mistrustful both of physical libraries and of those who extol their virtues.»

U.S. Patent No. 7,864,163 on a «portable electronic device, method, and graphical user interface for displaying structured electronic documents»

Perform stress and dynamic analyses on lightweight high strength metal and composite aerospace structures and electronic packages using NASTRAN ANSYS FEA and Conventional methods.