Results 161 to 170 of about 5,233,673 (285)

Eliminating disorderly A sites: Significantly enhanced external quantum efficiency of Bi3+ luminescence in double perovskite phosphor

InfoMat, Volume 8, Issue 6, June 2026.
The structural transformation from disorder to order was achieved by regulating the A‐site of double perovskite, boosting IQE and EQE to 78% and 43%, respectively. The excellent luminescence properties of the representative CYNO:1%Bi3+ phosphor highlight the multifunctional application potential in solid‐state lighting, fingerprint recognition, and ...
Rui Wang, Asif Ali Haider, Hongzhi Zhang, Haonan Cui, Yiting Huang, Yuyao Fu, Zizhuo Yao, Shuangbao Wang, Jiyang Xie, Hong Li, Zhi Xie, Jing Zhu   +11 more
wiley   +1 more source

Direct Evidence for a Carbon–Carbon One‐Electron σ‐Bond, or a Weak Carbon–Carbon Interaction?

ChemistryOpen, Volume 15, Issue 6, June 2026.
Experiments reporting the existence of a single‐electron C─C σ bond in a synthesized stable radical cation open up new perspectives in the study of the existence of chemical bonds. However, the supporting theoretical results at density functional theory cost do not seem to fully support this evidence.
Costantino Zazza, Felice Grandinetti, Nico Sanna, Stefano Borocci, Henry S. Rzepa   +4 more
wiley   +1 more source

Ontology Schmontology? Identity, Individuation and Fock Space

, 2002
It is argued that if the nature of the "equivalence" between first-quantized particle theories and second- quantized (Fock Space) theories is examined closely, if the inadequacies of de Muynck`s "indexed particle" version of Fock Space are recognized ...
Gordon, Bruce L.
core  

Fock-Space Coupled Cluster Theory: Systematic Study of Partial Fourth Order Triples Schemes for Ionization Potential and Comparison with Bondonic Formalism. [PDF]

Int J Mol Sci, 2020
Basumallick S, Pal S, Putz MV.
europepmc   +1 more source

Comparative Density Functional Theory Insights Into B16C16 and Si16C16 Nanocages for Sensing Oil‐Derived Fault Gases in Energy and Industrial Systems

ChemistryOpen, Volume 15, Issue 6, June 2026.
B16C16 and Si16C16 nanocages were investigated via DFT for sensing transformer oil fault gases (C2H4, CO, H2S). BC nanocages exhibit stronger adsorption, reduced energy gaps, enhanced electrical conductivity, and positive sensing responses compared to SiC. NCI and QTAIM analyses reveal covalent and partially covalent interactions.
Khalid Abdullah Alrashidi, Hafiz Ali Rizwan, Muhammad Usman Khan, Amir Sohail   +3 more
wiley   +1 more source

Excitonic Theory of the Ultrafast Optical Response of 2D‐Quantum‐Confined Semiconductors at Elevated Densities

Advanced Quantum Technologies, Volume 9, Issue 6, June 2026.
In this work, an excitonic many‐body theory for the ultrafast optical response at elevated excitation densities for Wannier–Mott excitons is developed and applied to two distinct materials (GaAs quantum well and MoSe2 monolayer) as proponents of two different Coulomb‐interaction regimes.
Henry Mittenzwey, Oliver Voigt, Andreas Knorr   +2 more
wiley   +1 more source

Efficient Machine Learning Barrier Height and Reaction Enthalpy Corrections for Low‐ and Midlevel Quantum Mechanical Calculations

Small Structures, Volume 7, Issue 6, June 2026.
This work provides Δ‐machine learning corrections to barrier heights and reaction enthalpies for low‐ and midlevel electronic structure methods (PM6, HF/3‐21G, and r2SCAN‐3c in this study). The r2SCAN‐3c method, together with our Δ‐ML corrections, shows excellent performance, achieving coupled cluster accuracy in most of the datasets considered here ...
Omar Rodríguez‐López, Emilio Martínez‐Núñez, Saulo A. Vázquez, Berta Fernández   +3 more
wiley   +1 more source

Coherent backscattering in the Fock space of ultracold bosonic atoms

, 2017
peer reviewedWe present numerical evidence for the occurrence of coherent backscattering in the Fock space of a small disordered Bose-Hubbard system consisting of four sites and containing five particles.
Schlagheck, Peter, Julien Dujardin, Dujardin, Julien, Peter Schlagheck   +3 more
core   +1 more source

Re‐refinement of the structure of the planar hexagonal phase of ZnO nanocrystals

Acta Crystallographica Section B, Volume 82, Issue 3, Page 310-315, June 2026.
The planar hexagonal phase of ZnO is significant for understanding ferroelectricity in this class of materials, and it is well established for ZnO in layered systems. Previously it has been reported as freestanding nanocrystals, but the fitted unit‐cell parameters differed from predictions by up to 16%; we resolve this anomaly to provide fundamental ...
Musen Li, Lingyao Zhang, Wei Ren, Jeffrey R. Reimers   +3 more
wiley   +1 more source

Silicon allotropes by large‐volume high‐pressure techniques: crystal growth mechanisms, phase diagrams and hexagonal nanostructured Si‐6H by in situ X‐ray diffraction and computational methods

Acta Crystallographica Section B, Volume 82, Issue 3, Page 280-298, June 2026.
In situ X‐ray diffraction is used for exploring Si crystallography and for studying phase‐transformation mechanisms in elemental Si and Na–Si systems. We present original results of hexagonal silicon, Si‐6H and a critical analysis of the past‐decade discoveries of silicon Si‐4H and Si24 using large‐volume high‐pressure techniques.Metastable allotropes ...
Alexandre Courac, Yann Le Godec
wiley   +1 more source