Sentences with phrase «in electronic structure»

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

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.

A workshop focused on efficient solutions to or avoidance of the eigenvalue problem in electronic structure theory.

The close collaboration with experiment is not only teaching us about the efficacy of common approximations in electronic structure theory, but is also leading to important insights into the ways we might improve such approximations and consequently our ability to predict and design new materials.»

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.

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

A modern definition of metals is that they have overlapping conduction bands and valence bands in their electronic structure.

It is proposed that their activity is caused by local changes in the electronic structure.

Not exact matches

Electronic trading is less novel in the futures market, Knapp said, because futures are more similar to equities in structure.

One of the major effects that the new web of electronic culture has lies in the reformation of moral structures - what is sometimes called destructuring.

The suggestion is that in our current era we are in the middle of a profound paradigm shift, brought about by the emergence and now dominance of electronic forms of social communication and their supporting ideological and economic structures.

These changes also change the structures of power in our society, so that, for example, literate people who know how to access electronic information will have increased power over literate people who don't.

We should commend the electronic church for its venturesome outreach to parched multitudes thirsting for what activists readily overlook in their assault on social structures — namely, a personal faith.

It seems that overall there is an increase in structured activities and electronic entertainment and a decrease in the amount of time our kids engage in unstructured play.

Under the Governor's plan, New York will redesign tunnel plazas with cutting - edge veils equipped with LED capability, and gantry structures supporting the new electronic toll equipment will feature artistic «wave» designs which will vary in size and scale.

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.

Lanthanides are a group of metals whose special electronic structure makes them attractive for use in optoelectronic applications.

The unique geometric and electronic structure of the nitrogenated crystals make it potentially suitable for use in electronics, sensors and catalysis.

Building nanoscale electronic components often involves growing the tiny structures in separate layers and transferring them onto a chip one by one.

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.

The lead author of the PRL paper, «The electronic - structure origin of cation disorder in transition - metal oxides,» is Alexander Urban, a Berkeley Lab postdoctoral fellow.

OSLO — In her long career as a physicist at the Massachusetts Institute of Technology (MIT) in Cambridge, Mildred «Millie» Dresselhaus, who is now 83, has researched the electronic structure of carbon in its myriad forms, from bulk graphite to nanotubeIn her long career as a physicist at the Massachusetts Institute of Technology (MIT) in Cambridge, Mildred «Millie» Dresselhaus, who is now 83, has researched the electronic structure of carbon in its myriad forms, from bulk graphite to nanotubein Cambridge, Mildred «Millie» Dresselhaus, who is now 83, has researched the electronic structure of carbon in its myriad forms, from bulk graphite to nanotubein its myriad forms, from bulk graphite to nanotubes.

By arranging atoms in a lattice, it becomes possible to engineer the electronic properties of the material through the atomic structure.

«The correspondence between atomic structure and electronic properties is of course what happens in real materials as well, but here we have complete control over the structure.

In QM / MM simulations, an accurate but computationally complex and thus time - consuming quantum mechanical model is used to identify important features of the electronic structure of a chemically relevant region.

Benzene is one of the most common structures in pharmaceuticals and multi-substituted benzene derivatives are found in many organic electronic devices.

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

Designing materials for use in the large variety of gadgets and structures that support our everyday lives involves understanding them at their atomic, electronic and macroscopic scales.

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.

They are conducting experiments to improve the magnetoresistance of the device by fine - tuning the level of strain in its magnetic structure, and they are also planning to apply their technique in various other electronic components.

However, the current technique of cooling atoms down from room temperature to the ultra-cold regime using optical molasses (the preferential scattering of laser photons from a particle in motion which leads to slowing) is limited to atoms with favourable electronic structure.

Minute variations in the tunneling current thus allow researchers to resolve individual atoms and atomic structures on surfaces and investigate their electronic structure.

They proposed a new way to study a cuprate, one that no other group had tried: a powerful imaging technique developed by Davis, called sublattice imaging - which is performed using a specialized scanning tunneling microscope (STM) capable of determining the electronic structure in different subsets of the atoms in the crystal, the so - called sublattices.

«This should help us to create new engineered nanostructures, such as bonded networks of atoms that have a particular shape and structure for use in electronic devices.

Published by the Condensed Matter research group at the Nordic Institute for Theoretical Physics (NORDITA) at KTH Royal Institute of Technology in Sweden, the Organic Materials Database is intended as a data mining resource for research into the electric and magnetic properties of crystals, which are primarily defined by their electronic band structure — an energy spectrum of electrons motion which stem from their quantum - mechanical properties.

«It's from 2010,» he says, «and this is my cellphone calculating the electronic structure of silicon in real time!»

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.

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.

In her career as a physicist at the Massachusetts Institute of Technology (MIT) in Cambridge, Mildred «Millie» Dresselhaus, who is now 83, has researched the electronic structure of carbon in its myriad formIn her career as a physicist at the Massachusetts Institute of Technology (MIT) in Cambridge, Mildred «Millie» Dresselhaus, who is now 83, has researched the electronic structure of carbon in its myriad formin Cambridge, Mildred «Millie» Dresselhaus, who is now 83, has researched the electronic structure of carbon in its myriad formin its myriad forms.

These contributions «represent a significant step forward in structure - function relationships in organic semiconductors, critical for the development of the next generation of flexible electronic devices,» the authors point out.

The authors state that present - day electronic structure calculation techniques may provide an intrinsically inappropriate description of ligand - to - d hybridizations in late transition metal oxides.

The researchers used a combination of advanced electronic structure calculations, magnetic property measurements, and revolving scanning transmission electron microscopy (revolving STEM) to see what was happening at the atomic scale in NiFeCrCo.

The Fermi - Hubbard model was developed by Philip Anderson, Princeton's Joseph Henry Professor of Physics, Emeritus, who won a Nobel Prize in Physics in 1977 for his work on theoretical investigations of electronic structure of magnetic and disordered systems.

Researchers from The University of Manchester have taken a major step forward by describing the quantitative modelling of the electronic structure of a family of uranium nitride compounds — a process that could in the future help with nuclear waste recycling technologies.

In a new paper published in Physical Review Letters, a team from Carnegie's Geophysical Laboratory examined the structure, bonding and electronic properties of highly compressed hydrogen using intense infrared radiatioIn a new paper published in Physical Review Letters, a team from Carnegie's Geophysical Laboratory examined the structure, bonding and electronic properties of highly compressed hydrogen using intense infrared radiatioin Physical Review Letters, a team from Carnegie's Geophysical Laboratory examined the structure, bonding and electronic properties of highly compressed hydrogen using intense infrared radiation.

In order to make sense of a wealth of experimental data advanced ab initio calculations were used to build a rough picture of the electronic structures of these complexes, which was then refined using the experimentally obtained data to provide a final quantitive picture of the electronic structure.»

In this sense, a «valley» refers to the region in an electronic band structure where both electrons and holes are localized, and «valley polarization» refers to the ratio of valley populations — an important metric applied in valleytronics researcIn this sense, a «valley» refers to the region in an electronic band structure where both electrons and holes are localized, and «valley polarization» refers to the ratio of valley populations — an important metric applied in valleytronics researcin an electronic band structure where both electrons and holes are localized, and «valley polarization» refers to the ratio of valley populations — an important metric applied in valleytronics researcin valleytronics research.

The ORNL researchers observed atomic vibrations that underpin heat flow — called phonons — and tried to understand their origins in terms of electronic structure and chemistry.

Researchers at Umeå University in Sweden have discovered that controlled placement of the carbon nanotubes into nano - structures produces a huge boost in electronic performance.

After depositing the germanium atoms onto a gold substrate, the researchers were able to confirm that the material was in fact germanene by taking spectroscopy measurements and density functional theory (DFT) calculations, which investigated the electronic structure of the material.