Results 51 to 60 of about 205,731 (294)
Dynamical properties of the honeycomb-lattice Iridates ${\rm Na_2IrO_3}$
, 2015 We investigate the dynamical properties of ${\rm Na_2IrO_3}$. For five effective models proposed for ${\rm Na_2IrO_3}$, we numerically calculate dynamical structure factors (DSFs) with an exact diagonalization method. An effective model obtained from $ab$
Suga, Sei-ichiro +3 more
core +1 more source
Advanced Functional Materials, EarlyView.Zinc(II) coordination complexes with tunable aryloxy‐imine ligands exhibit controllable supramolecular self‐assembly into hierarchical fibrous structures. Coordination‐driven stacking, not π–π interactions, enables gelation, dynamic assembly/disassembly, and enhanced nanomechanical properties.
Merlin R. Stühler +10 more
wiley +1 more source
Physical Review Research, 2021 Accurate knowledge of phase coexistence regions, i.e., solubility gaps (SGs), is key to the development of mixed transition metal oxides for various applications, such as thermochemical energy storage, or catalysis.
Suzanne K. Wallace +5 more
doaj +1 more source
Efficient ab initio many-body calculations based on sparse modeling of Matsubara Green's function
SciPost Physics Lecture Notes, 2022 This lecture note reviews recently proposed sparse-modeling approaches for efficient ab initio many-body calculations based on the data compression of Green's functions.
Hiroshi Shinaoka, Naoya Chikano, Emanuel Gull, Jia Li, Takuya Nomoto, Junya Otsuki, Markus Wallerberger, Tianchun Wang, Kazuyoshi Yoshimi
doaj +1 more source
, 1998 Using indium as a test case, we investigate the accuracy of the electron-phonon coupling calculated with state-of-the-art ab initio and many-body theory methods. The ab initio calculations -- where electrons are treated in the local-density approximation,
A. A. Quong +41 more
core +2 more sources
Calculating curly arrows from ab initio wavefunctions [PDF]
Nature Communications, 2018 AbstractDespite being at the heart of chemical thought, the curly arrow notation of reaction mechanisms has been treated with suspicion—the connection with rigorous molecular quantum mechanics being unclear. The connection requires a view of the wavefunction that goes beyond molecular orbitals and rests on the most fundamental property of electrons ...
Liu, Y +3 more
openaire +4 more sources
Fast‐Responding O2 Gas Sensor Based on Luminescent Europium Metal‐Organic Frameworks (MOF‐76)
Advanced Functional Materials, EarlyView.Luminescent MOF‐76 materials based on Eu(III) and mixed Eu(III)/Y(III) show rapid and reversible changes in emission intensity in response to O2 with very short response times. The effect is based on triplet quenching of the linker ligands that act as photosensitizers. Average emission lifetimes of a few milliseconds turn out to be mostly unaffected by
Zhenyu Zhao +5 more
wiley +1 more source
The Electronic Structure of Short Carbon Nanotubes: The Effects of Correlation
Advances in Condensed Matter Physics, 2015 This paper presents a tight binding and ab initio study of finite zig-zag nanotubes of various diameters and lengths. The vertical energy spectra of such nanotubes are presented, as well as their spin multiplicities.
Vijay Gopal Chilkuri +3 more
doaj +1 more source
Predicting Atomic Charges in MOFs by Topological Charge Equilibration
Advanced Functional Materials, EarlyView.An atomic charge prediction method is presented that is able to accurately reproduce ab‐initio‐derived reference charges for a large number of metal–organic frameworks. Based on a topological charge equilibration scheme, static charges that fulfill overall neutrality are quickly generated.
Babak Farhadi Jahromi +2 more
wiley +1 more source
Ab initio Calculations for SrTiO_3 (100) Surface Structure [PDF]
, 2002 Results of detailed calculations for SrTiO_3 (100) surface relaxation and the electronic structure for the two different terminations (SrO and TiO_2) are discussed.
Borstel, G. +3 more
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