Results 91 to 100 of about 19,109 (207)

Crystal structure, optical property and Hirshfeld surface analysis of bis[1-(prop-2-en-1-yl)-1H-imidazol-3-ium] hexachloridostannate(IV)

Acta Crystallographica Section E: Crystallographic Communications, 2020
A new 0D organic–inorganic hybrid material bis[1-(prop-2-en-1-yl)-1H-imidazol-3-ium] hexachloridostannate(IV), (C6H9N2)2[SnCl6], has been prepared and characterized by single-crystal X-ray diffraction, Hirshfeld surface analysis and UV–visible ...
Hela Ferjani
doaj   +1 more source

Adsorption and absorption of Boron, Nitrogen, Aluminium and Phosphorus on Silicene: stability, electronic and phonon properties

, 2013
Ab initio calculations within the density-functional theory formalism are performed to investigate the chemical functionalization of a graphene-like monolayer of silicon - silicene - with B, N, Al or P atoms.
Partoens, Bart, Peeters, François M., Sivek, Jozef, Şahin, Hasan   +3 more
core   +1 more source

Theoretical studies on Copper(II) complexes based on different carboxylate ligands: Hirshfeld surface analysis and molecular docking studies [PDF]

, 2023
Muhammad Nadeem Akhtar, Muhammad Safdar Bilal, Md. Arfan Ali, Shazia Waseem, Muhammad Nadeem Shahzad, Aziz B. Ibragimov, Aziz ur Rehman, Muhammad Shahwaz Ahmad, M. Shahid   +8 more
openalex   +1 more source

Designing Stable Graphitic Networks on Ultra‐Porous Polyimide Aerogels via Solvent‐Guided Structuring

Small, EarlyView.
A thermally robust, hierarchically porous polyimide aerogel is engineered via solvent‐polymer interaction tuning to enable stable laser‐induced graphitization. The resulting graphene‐integrated structure exhibits low resistivity, excellent dielectric performance, and thermal insulation, supporting applications in flexible electronics, thermal ...
Tingting Wu, Mengmeng Li, Mingxiang Gao, Christopher H. Dreimol, Ekaterina Filimonova, Qin Li, Yunhong Wang, Dimitrios Sapalidis, Michal Ganobjak, Yanfang Wei, Joshua Yip, Bruno F. B. Silva, Anja K. Skrivervik, Wim J. Malfait, Shanyu Zhao   +14 more
wiley   +1 more source

Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development

, 2016
Atomic partial charges appear in the Coulomb term of many force-field models and can be derived from electronic structure calculations with a myriad of atoms-in-molecules (AIM) methods.
Farnaz Heidar-Zadeh, Frisch M. J., Louis Vanduyfhuys, Michel Waroquier, Paul W. Ayers, Steven Vandenbrande, Toon Verstraelen, Veronique Van Speybroeck   +7 more
core   +2 more sources

Simultaneous Formation of Arsenic Nitride Chalcogenides As3NS3 and As3NSe3 and Arsenic–Chalcogen Zintl Anions by Ammonothermal Reactions

Zeitschrift für anorganische und allgemeine Chemie, EarlyView.
Mn, As, and S or Se react in liquid NH3 to the Zintl ions (As4S6)2– and (As2Se6)2–. Simultaneously, the arsenic nitride chalcogenides As3NS3 and As3NSe3 are formed. Their isotypic structures contain planar trigonal NAs3 groups connected via chalcogen bridges to 1D‐strands forming channels that can host solvent molecules.
Frederik Hermann, Jörg Daniels, Gregor Schnakenburg, Thomas Bredow, Johannes Beck   +4 more
wiley   +1 more source

Annealing Relaxation of Ultrasmall Gold Nanostructures

, 2014
Except serving as an excellent gift on proper occasions, gold finds applications in life sciences, particularly in diagnostics and therapeutics. These applications were made possible by gold nanoparticles, which differ drastically from macroscopic gold ...
Chaban, Vitaly
core   +1 more source

3-Hydroxy-2-phenyl-2,3,3a,7a-tetrahydro-1H,5H-pyrano[3,2-b]pyrrol-5-one: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2017
The title isoaltholactone derivative, C13H13NO3, has an NH group in place of the ether-O atom in the five-membered ring of the natural product. The five-membered ring is twisted about the N—C bond linking it to the six-membered ring, which has a half ...
Julio Zukerman-Schpector, Angélica V. Moro, Marcelo R. dos Santos, Carlos Roque D. Correia, Mukesh M. Jotani, Edward R. T. Tiekink   +5 more
doaj   +1 more source

12-(3,4,5-Trimethoxyphenyl)-2,3,4,12-tetrahydro-1H-5-oxatetraphen-1-one: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2016
In the title compound, C26H24O5, the pyran ring has a flattened-boat conformation, with the 1,4-related ether O and methine C atoms lying 0.1205 (18) and 0.271 (2) Å, respectively, above the least-squares plane involving the doubly bonded C atoms (r.m.s ...
Mukesh M. Jotani, P. Iniyavan, V. Vijayakumar, S. Sarveswari, Yee Seng Tan, Edward R. T. Tiekink   +5 more
doaj   +1 more source

Leduc-Righi effect in superconductors with nontrivial density of states

, 1997
Increasing of electronic thermal conductivity of superconductor in the model with nontrivial density of states was considered. The electronic thermal conductivity K(T) of SC in the presence of external magnetic field was investigated.
Arfi, Arseyev, Bardeen, Cleary, Crommie, Gagnon, Geilikman, Ginzburg, Ginzburg, Ginzburg, Ginzburg, Hirshfeld, Hirshfeld, Krishana, Micnas, N.K Fedorov, Norman, Renner, Tewordt, Ting   +19 more
core   +1 more source