Sentences with phrase «electronic structure»

By recording these patterns, researchers can work out the atomic and electronic structure of the material, resolving details smaller than the size of an atom.

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

The strain changed the film's electronic structure without altering its chemical composition, creating a catalyst better at driving chemical reactions.

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

Employing a strategic combination of detailed electronic structure calculations, combinatorial materials synthesis, and both traditional and high - throughout photoelectrochemistry measurements, the JCAP team identified earth - abundant copper and manganese vanadate complex oxides that meet highly demanding requirements for photoanodes: low band gap energy, stability under highly oxidizing conditions, and valence band alignment with respect to OER.

Simultaneous detection of electronic structure changes from two elements of a bifunctional catalyst using wavelength - dispersive X-ray emission spectroscopy and in situ electrochemistry.

He directs the Hendon Materials Simulation group which has diverse chemical interests ranging from electronic structure of solid - state and non-equilibrium materials to catalysis.

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.

Resume: Quantum confinement of the electronic wave function allows to open a finite band - gap in the graphene electronic structure.

But how to control the shape is related to how you passivate a surface during the growth process, and exactly how ligands passivate the surface [and how electronic structures happen] has never been well understood,» adds Lin - Wang Wang, senior staff scientist at Berkeley Lab and leader of Berkeley Lab's Computational Material Science and Nano Science Group.

As their motivation for the work, Cohn noted that metals with a similar electronic structure often exhibit interesting physics and the thermoelectric properties of LiPB had never been studied in detail.

Periana's team realized that the different electronic structure of more abundant «main group» metals means that they wouldn't have to pay this energetic price, and, therefore, might be able to carry out the C - H to C - O transformation more efficiently.

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 unique electronic structure of graphene along with its particular surface topography make it an ideal substrate for decoration with gold nanoparticles.

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.

Prof. Anna Krylov's research focus is on the accurate description of open - shell electronic structures ranging from bound and unbound excited states to complicated polyradical species in complex environments.

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

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

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

Theory and experiment indicate that the suitable phenomenological electronic structure model of the CuO layers is that of the one - band Hubbard model.

We explore electronic structures and thermoelectric transport properties for a set of doped - Cu3SbSe4 compounds at Sb site by means of Density Functional Theory (DFT) combined with Boltzmann transport theory.

With the use of the supercomputer at EMSL, the Department of Energy's national scientific facility at PNNL, the team performed detailed electronic structure calculations to further refine those arrangements.

Results: When oxygen atoms escape, they change the local electronic structure and cause the voltage to fade in a next - generation battery, according to theoreticians at Pacific Northwest National Laboratory and University College London, UK.

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

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 confined electronic structure of nanoscale materials has increasingly been shown to induce behavior quite distinct from that of bulk analogs.

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

Because carboxylic groups are simple compared to, say, an entire protein, the researchers could also describe the calcium interactions using accurate but computationally expensive electronic structure calculations.

«Such sequential, or discrete, conduction mode is due to the cluster's peculiar electronic structure that confines electrons in strongly localized orbitals.

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.

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.

Addition of as little as 0.1 % molybdenum doping caused the resistivity of the telluride - type crystals to decrease dramatically at low temperatures, while they also demonstrated high thermoelectric powers that were closely related to the strongly one - dimensional electronic structures of the materials.

But boron's particular electronic structure has already earned it uses in colour LCDs and LEDs.

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.

«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.

We immediately recognized the characteristic electronic structure of a 2 - D topological insulator,» Tang said, based on theory and predictions.

Layered materials at the atomic limit, where electrons are constrained to two dimensions, can be engineered into electronic structures with unique optical, electronic, and magnetic properties.

As synthetic chemistry allows the creation of new molecular electronic structures distinct from those in the atoms and ions that dominate most known superconductors, there is now strong motivation to search for new molecular superconducting materials.

The latest breakthrough in superconductors, which will be published March 20 in Science, answers a key question on the microscopic electronic structure of cuprate superconductors, the most celebrated material family in our quest for true room - temperature superconductivity.

So, the team performed extensive electronic structure calculations using the NWChem software, previously developed in part at PNNL, to predict the reactivity of a large number of potential reaction schemes.

To provide the basis for predicting and optimizing the complex interplay of materials and geometric effects in plasmon decay - induced excited carrier phenomena, we combined \ emph -LCB- ab initio -RCB- electronic structure calculations, electromagnetic simulations and Boltzmann transport models.

Our study offers fundamental understanding of phonon transport in ML GaN within the framework of BTE and further electronic structure, which will enrich the studies of nanoscale phonon transport in 2D materials and shed light on further studies.

The LLNL team has built a strong foundation of coupling spectroscopy experiments with advanced simulations and has recently extended their work to include electrochemical systems [1] and surface / interface electronic structure of hydrogen storage materials.