Recent progress on the electronic structure, defect, and do** properties of Ga2O3
ABSTRACT Gallium oxide (Ga2O3) is an emerging wide bandgap semiconductor that has
attracted a large amount of interest due to its ultra-large bandgap of 4.8 eV, a high …
attracted a large amount of interest due to its ultra-large bandgap of 4.8 eV, a high …
Overview of radiation induced point defects in silica-based optical fibers
Silica-based optical fibers, fiber-based devices and optical fiber sensors are today
integrated in a variety of harsh environments associated with radiation constraints. Under …
integrated in a variety of harsh environments associated with radiation constraints. Under …
The General Utility Lattice Program (GULP)
The General Utility Lattice Program (gulp) has been extended to include the ability to
simulate polymers and surfaces, as well as adding many other new features, and the current …
simulate polymers and surfaces, as well as adding many other new features, and the current …
QM/MM: what have we learned, where are we, and where do we go from here?
This paper briefly reviews the current status of the most popular methods for combined
quantum mechanical/molecular mechanical (QM/MM) calculations, including their …
quantum mechanical/molecular mechanical (QM/MM) calculations, including their …
QUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysis
P Sherwood, AH de Vries, MF Guest… - Journal of Molecular …, 2003 - Elsevier
We describe the work of the European project QUASI (Quantum Simulation in Industry,
project EP25047) which has sought to develop a flexible QM/MM scheme and to apply it to a …
project EP25047) which has sought to develop a flexible QM/MM scheme and to apply it to a …
Electron transfer at oxide surfaces. The MgO paradigm: from defects to ultrathin films
Electron transfer (ET) is a fundamental process in physics, chemistry, and biology. 1 Charge
transfer determines phenomena like oxidation and reduction, bond activation and bond …
transfer determines phenomena like oxidation and reduction, bond activation and bond …
Quantum mechanical embedding theory based on a unique embedding potential
Obtaining detailed and accurate local electronic structure is of great importance for
understanding physical properties of materials. However, sophisticated correlated …
understanding physical properties of materials. However, sophisticated correlated …
Electronic interactions and charge transfers of metal atoms and clusters on oxide surfaces
G Pacchioni - Physical Chemistry Chemical Physics, 2013 - pubs.rsc.org
Understanding the interaction of small metal clusters and isolated atoms with oxide surfaces
is crucial in order to rationalize the properties of heterogeneous catalysts composed of sub …
is crucial in order to rationalize the properties of heterogeneous catalysts composed of sub …
New concepts and modeling strategies to design and evaluate photo-electro-catalysts based on transition metal oxides
P Liao, EA Carter - Chemical Society Reviews, 2013 - pubs.rsc.org
Photocatalytic production of transportation fuels should be among our long term strategies to
achieve energy and environmental sustainability for the planet, but the technology is …
achieve energy and environmental sustainability for the planet, but the technology is …
The application of QM/MM simulations in heterogeneous catalysis
The QM/MM simulation method is provenly efficient for the simulation of biological systems,
where an interplay of extensive environment and delicate local interactions drives a process …
where an interplay of extensive environment and delicate local interactions drives a process …