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Coordination Chemistry Reviews, ISSN 0010-8545, 08/2017, Volume 345, pp. 297 - 317
Research on d -d complexes is being actively pursued, owing, in part, to newly developed time-resolved optical, IR, and X-ray methods that directly interrogate... 
Journal Article
Applied Physics Letters, ISSN 0003-6951, 06/2015, Volume 106, Issue 23, p. 233903
Bi1-xLaxCuSeO ceramic bulks have been prepared by the spark plasma sintering method. Our results indicate that La-doping can lead to an obvious change of the... 
SYSTEM | ELECTRONIC-STRUCTURES | OXYSELENIDES | PHYSICS, APPLIED | CONDUCTIVITY
Journal Article
Applied Physics Letters, ISSN 0003-6951, 08/2014, Volume 105, Issue 8, p. 82109
We investigated the physical properties of the silver doped layered oxyselenides BiCu1-xAgxSeO (x = 0-0.4), which crystallize in an unusual intergrowth... 
ELECTRONIC-STRUCTURES | OXYSELENIDES | PHYSICS, APPLIED
Journal Article
Applied Surface Science, ISSN 0169-4332, 06/2019, Volume 478, pp. 857 - 865
The hydrogen adsorptions on 2H-phased MoX (X = S, Se) monolayers as a function of biaxial strain or external vertical electric field were investigated on the... 
MoS | DFT | Adsorption | Electronic structures | HER | Strain
Journal Article
Advanced Functional Materials, ISSN 1616-301X, 06/2009, Volume 19, Issue 12, pp. 1962 - 1970
In organic thin film transistors (OTFTs), charge transport occurs in the first few monolayers of the semiconductor near the semiconductor/dielectric interface.... 
flexible electronics | self‐assembled monolayers | electronic structures | transistors | semiconducting oligomers
Journal Article
Journal of Alloys and Compounds, ISSN 0925-8388, 10/2019, Volume 804, pp. 554 - 565
Very recently, two Dirac half-metal materials, LaMnO and MnF , were found and investigated by Du et al. via first principles. They stated that these types of... 
DFT | Perovskite oxides | Electronic structures | Half-metal
Journal Article
Journal of Physics Condensed Matter, ISSN 0953-8984, 09/2018, Volume 30, Issue 41, p. 415501
The novel electronic structures can induce unique physical properties in two-dimensional (2D) materials. In this work, we report isolated highly localized... 
spinorbit coupling | monolayer | novel electronic structures
Journal Article
Chemical Science, ISSN 2041-6520, 11/2011, Volume 2, Issue 11, pp. 2078 - 2085
Scientists have long employed lanthanide elements in the design of materials with extraordinary magnetic properties, including the strongest magnets known,... 
ELECTRONIC-STRUCTURES | HIGHLY SYMMETRICAL COMPOUNDS | SPINTRONICS | BEHAVIOR | BARRIER | LANTHANIDE COMPLEXES | SURFACE | RELAXATION | LIGAND | LEVEL | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
Applied Surface Science, ISSN 0169-4332, 02/2019, Volume 467-468, pp. 881 - 888
Owing to the tunable coordinated ligands in the covalently terminated (such as –H or other organic groups) group IV graphane analogues (GAs), i.e., silicane,... 
Photocatalytic | Covalently terminated | GeCH | Electronic structures | Hydrogen
Journal Article
Chemical Society reviews, ISSN 0306-0012, 04/2018, Volume 47, Issue 7, pp. 2431 - 2453
Toward promising candidates of quantum information processing, the rapid development of lanthanide-based single-molecule magnets (Ln-SMMs) highlights design... 
Journal Article
Journal of Alloys and Compounds, ISSN 0925-8388, 01/2016, Volume 655, pp. 208 - 214
Lead free double perovskites La 2 NiMnO 6 were first studied for potential application on solar cells. The rhombohedral and the monoclinic La 2 NiMnO 6 , with... 
La 2 NiMnO 6 | Band gap | Electronic structures | Light harvesting
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 03/2014, Volume 136, Issue 12, pp. 4484 - 4487
The magnetic relaxation dynamics of low-coordinate DyIII and ErIII complexes, namely three-coordinate ones with an equatorially coordinated triangle geometry... 
ELECTRONIC-STRUCTURES | MAGNETIZATION | MOLECULE MAGNETS | EASY-AXIS | COMPLEXES | F ELEMENTS | HIGHLY-SYMMETRICAL COMPOUNDS | RELAXATION | BLOCKING | ANISOTROPY | CHEMISTRY, MULTIDISCIPLINARY | Rare earth metals | Research
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 08/2017, Volume 121, Issue 34, pp. 18575 - 18583
Two-dimensional polyaniline with a C3N stoichiometry is a newly fabricated material that is expected to possess fascinating electronic, thermal, mechanical,... 
CHEMISTRY, PHYSICAL | ELECTRONIC-STRUCTURES | NANOSCIENCE & NANOTECHNOLOGY | STANENE | MONOLAYER | MATERIALS SCIENCE, MULTIDISCIPLINARY
Journal Article
Angewandte Chemie - International Edition, ISSN 1433-7851, 2007, Volume 46, Issue 16, pp. 2915 - 2918
Journal Article
Chemical Society Reviews, ISSN 0306-0012, 06/2011, Volume 40, Issue 6, pp. 3092 - 3104
In this tutorial review we discuss some basic aspects concerning the magnetic properties of rare-earth ions, which are currently the subject of a renovated... 
ANGULAR OVERLAP MODEL | RARE-EARTH IONS | COMPLEXES | F-ELECTRONIC STRUCTURES | ORGANIC RADICALS | LIGAND | PARAMETERS | METAL-IONS | EXCHANGE | ANISOTROPY | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 10/2013, Volume 52, Issue 41, pp. 10775 - 10779
Molecular wires: Fluorescent conjugated polymers that are sheathed within their own cyclic side chains have been synthesized (see picture). Owing to the unique... 
molecular wires | electronic structures | polymers | fluorescence | materials science
Journal Article
Applied Physics Letters, ISSN 0003-6951, 04/2017, Volume 110, Issue 17, p. 173105
Using first-principles calculations, we systematically investigated the electronic properties of graphene/g-GaN van der Waals (vdW) heterostructures. We... 
TRANSITION | CONTACTS | ELECTRONIC-STRUCTURES | PHYSICS, APPLIED | SEMICONDUCTOR | ALGORITHM | BORON-NITRIDE | TOTAL-ENERGY CALCULATIONS | PHOSPHORENE | INITIO MOLECULAR-DYNAMICS
Journal Article
Applied Physics Letters, ISSN 0003-6951, 06/2016, Volume 108, Issue 26, p. 263503
Tin monoxide (SnO) has drawn much attention in recent years due to its high hole mobility, transparency, and potential for mass production. However, due to its... 
ELECTRONIC-STRUCTURES | PHYSICS, APPLIED | PASSIVATION | MOBILITY | BIAS STRESS STABILITY | SILICON
Journal Article
JOURNAL OF APPLIED PHYSICS, ISSN 0021-8979, 01/2011, Volume 109, Issue 2, p. 23507
The first principles calculations based on density functional theory are performed to investigate the mechanical properties and chemical bonding features of... 
CRYSTALS | ELECTRONIC-STRUCTURES | PHYSICS, APPLIED | PHASE-STABILITY | DENSITY-FUNCTIONAL THEORY
Journal Article