Results 21 to 30 of about 454 (154)

Polynator: a tool to identify and quantitatively evaluate polyhedra and other shapes in crystal structures

Journal of Applied Crystallography, Volume 56, Issue 6, Page 1855-1864, December 2023., 2023
A computer program that implements a new approach to quantifying distortions in coordination polyhedra, molecules and cages by optimizing dynamic model shapes is presented.Polynator is a Python program capable of identifying coordination polyhedra, molecules and other shapes in crystal structures and evaluating their distortions.
Lukas Link, Rainer Niewa
wiley   +1 more source

Synthesis of Thermally Stable and Highly Luminescent Cs5Cu3Cl6I2 Nanocrystals with Nonlinear Optical Response

Small, Volume 19, Issue 17, April 26, 2023., 2023
In this article, an optimized protocol to synthesize blue‐emitting Cs5Cu3Cl6I2 NCs with high crystallinity and superior photoluminescence quantum yield (PLQY) is proposed. The synthesized Cs5Cu3Cl6I2 NCs exhibit excellent thermal stability over multiple heating–cooling cycles under ambient conditions. Moreover, with 850‐nm femtosecond laser excitation,
Changhee Jang, Kangyong Kim, Hak‐Won Nho, Seung Min Lee, Hanif Mubarok, Joo Hyeong Han, Hyeonjung Kim, Dongryeol Lee, Yangpil Jang, Min Hyung Lee, Oh‐Hoon Kwon, Sang Kyu Kwak, Won Bin Im, Myoung Hoon Song, Jongnam Park   +14 more
wiley   +1 more source

Alchemical and structural distribution based representation for improved QML

, 2017
We introduce a representation of any atom in any chemical environment for the generation of efficient quantum machine learning (QML) models of common electronic ground-state properties.
Feifei Ren (558363), Jingchen Sun (330489), Min Feng (141118), Nan Zhang (46264), Xiong Wang (384462), Yaohong Zhou (5591045)   +5 more
core   +4 more sources

Halide Perovskites and Their Derivatives for Efficient, High-Resolution Direct Radiation Detection: Design Strategies and Applications. [PDF]

Adv Mater
Lead‐halide perovskites, and their bismuth‐based derivatives, have given rise to X‐ray detectors that perform orders of magnitude better than incumbent technologies. Herein, the principles behind these rapid improvements in performance are discussed, along with the challenges for the commercialization of these new technologies, and their wider impact ...
Dudipala KR, Le TH, Nie W, Hoye RLZ.
europepmc   +2 more sources

Bi–Sb Co‐Alloying Tunes Photoexcited State Dynamics in (4FPEA)4AgBi1−xSbxI8 Layered Double Perovskites through Structural Confinement

Advanced Optical Materials, Volume 13, Issue 36, December 19, 2025.
Lead‐free double perovskites are emerging alternatives to lead‐halide analogues, leveraging low toxicity and highly tunable chemical compositions. These materials possess unique carrier dynamics, often governed by self‐trapped exciton (STE)‐mediated recombination.
Joshua K. G. Karlsson, Sami Toikkonen, Noolu Srinivasa Manikanta Viswanath, Alejandro Cortés‐Villena, Raquel E. Galian, Noora Lamminen, G. Krishnamurthy Grandhi, Paola Vivo   +7 more
wiley   +1 more source

Filling Voids: Cubic Carbodiimide Nitride Nitridometalates (Ba6Nx)2[MN4][CN2]6 of M = Zr, Hf, Nb, Ta, Mo, and W

Zeitschrift für anorganische und allgemeine Chemie, Volume 651, Issue 17, November 25, 2025.
The crystal structures of (Ba6Nx)2[MN4][CN2]6 (left) and “ideal” 2 × 2 × 2 Perovskite (right) show similar linkage patterns despite differently shaped coordination polyhedra. Cubic carbodiimide nitride nitridometalates (Ba6Nx)2[MN4][CN2]6 of M = Zr, Hf, Nb, Ta, Mo, and W are synthesized by various high‐temperature reactions and their respective crystal
Peter Höhn, Lukas Link, Olaf Reckeweg, Yurii Prots, Rainer Niewa   +4 more
wiley   +1 more source

Deep Seek to the Excited States: A Thermally‐Activated Jahn–Teller Effect Achieves Superior Sensitivity for Thermometry at Cryogenic Temperature

Advanced Optical Materials, Volume 13, Issue 32, November 14, 2025.
A Sb3+‐activated bismuth‐based halide single crystal shifts the onset temperature by ≈200 K. The confluence of the spin‐orbit interaction and the dynamic Jahn–Teller effect is responsible for maximizing the opposite emission changes at different temperatures. A high relative sensitivity (Sr) value of 18.9 % K−1 is obtained at 77 K.
Weihao Wang, Fang Zeng, Guixin Liu, Shihan Xia, Yuhui Zheng, Markus Suta, Qianming Wang   +6 more
wiley   +1 more source

Halide Perovskites for Supercapacitors and Photosupercapacitors: Recent Developments and Future Perspectives

Small, Volume 21, Issue 39, October 2, 2025.
This article provides a comprehensive review of supercapacitor and photosupercapacitor applications of halide perovskites and their future perspectives. Abstract Supercapacitors have garnered significant research interest as high‐performance energy storage devices, owingto their high power density and excellent recyclability.
Chandra Sekhar Rout, Pratik Shinde, Mohammed Arkham Belgami, Jung Sang Cho, Sang Mun Jeong   +4 more
wiley   +1 more source

Metal-to-metal charge transfer between dopant and host ions: Photoconductivity of Yb-doped CaF2 and SrF2 crystals [PDF]

, 2015
Dopant-to-host electron transfer is calculated using ab initio wavefunction-based embedded cluster methods for Yb/Ca pairs in CaF2 and Yb/Sr pairs in SrF2 crystals to investigate the mechanism of photoconductivity.
Feofilov P. P., Kaplyanskii A. A., Liu G., Luis Seijo, Wyckoff R. W. G., Zoila Barandiarán   +5 more
core   +2 more sources

Structure and Thermodynamics of the Mixed Alkali Alanates

, 2005
The thermodynamics and structural properties of the hexahydride alanates (M2M'AlH6) with the elpasolite structure have been investigated. A series of mixed alkali alanates (Na2LiAlH6, K2LiAlH6 and K2NaAlH6) were synthesized and found to reversibly absorb
B. Bogdanovic, G. J. Thomas, H. M. Rietveld, J. Graetz, J. Graetz, J. Huot, J. J. Reilly, J. P. Bastide, P. Chini, R. A. Young, S. Park, T. N. Dymova, T. Vogt, W. Grochala, Y. Lee   +14 more
core   +1 more source