Results 41 to 50 of about 19,109 (207)

Gradient-Driven Molecule Construction: An Inverse Approach Applied to the Design of Small-Molecule Fixating Catalysts [PDF]

, 2014
Rational design of molecules and materials usually requires extensive screening of molecular structures for the desired property. The inverse approach to deduce a structure for a predefined property would be highly desirable, but is, unfortunately, not ...
Reiher, Markus, Weymuth, Thomas
core   +1 more source

Geometrically‐Screened, Sterically‐Hindered Additive for Wide‐Temperature Aqueous Zinc‐Ion Batteries

Advanced Functional Materials, EarlyView.
A molecular‑engineering strategy combining steric hindrance tuning with geometric optimization identifies cellobiose as an ideal additive for aqueous zinc‑ion batteries, enabling stable Zn deposition across a wide temperature range from −30 to 50 °C. Abstract Aqueous zinc‐ion batteries (AZIBs) are emerging as a highly promising alternative to lithium ...
Sida Zhang, Shengyang Huang, Weigen Chen, Zuyang Hu, Dong Hyun Min, Jun Su Kim, Hao Fu, Young Soo Yun, Won‐Chul Cho, Byung‐Hyun Kim, Baoyu Li, Chengchao Li, Jingyu Sun, Ho Seok Park   +13 more
wiley   +1 more source

Crystal structure and Hirshfeld surface analysis of 1-[6-bromo-2-(3-bromophenyl)-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one

Acta Crystallographica Section E: Crystallographic Communications
This study presents the synthesis, characterization and Hirshfeld surface analysis of 1-[6-bromo-2-(3-bromophenyl)-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one, C19H18Br2N2O.
Anastasia A. Pronina, Alexandra G. Kutasevich, Mikhail S. Grigoriev, Khudayar I. Hasanov, Nurlana D. Sadikhova, Tahir A. Javadzade, Mehmet Akkurt, Ajaya Bhattarai   +7 more
doaj   +1 more source

Electrostatic Molecular Interaction from X-ray Diffraction Data. II. Test on Theoretical Pyrazine Data [PDF]

, 1983
In a previous paper [Moss & Feil (1981). Acta Cryst. A37, 414-421] a method was reported to calculate the electrostatic potential and the electrostatic interaction energy from single-crystal X-ray diffraction data.
Feil, Dirk, Moss, Grant
core   +3 more sources

Spin‐Dependent Generation of Surface‐Bound Radicals Toward Selective and Long‐Lasting Water Purification

Advanced Functional Materials, EarlyView.
This study develops a novel atomic engineering strategy to fine‐tune the spin state of α‐Fe2O3 catalysts toward a medium‐spin state, thereby modulating peroxymonosulfate activation and selectively yielding surface‐bound radicals. Compared with free radicals, surface‐bound radicals exhibit moderated oxidation potential, extended lifespan, surface ...
Shuyu Wang, Zhonglin Chen, Jimin Shen, Pengwei Yan, Jing Kang, Binyuan Wang, Shengxin Zhao, Xiaoguang Duan   +7 more
wiley   +1 more source

Redetermination of germacrone type II based on single-crystal X-ray data

IUCrData
The extraction and purification procedures, crystallization and crystal structure refinement (single-crystal X-ray data) of germacrone type II, C15H22O, are presented.
Florian Meurer, Michael Bodensteiner, Iliyan Kolev   +2 more
doaj   +1 more source

6-Methyl-2-oxo-N-(quinolin-6-yl)-2H-chromene-3-carboxamide: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2016
The title coumarin derivative, C20H14N2O3, displays intramolecular N—H...O and weak C—H...O hydrogen bonds, which probably contribute to the approximate planarity of the molecule [dihedral angle between the coumarin and quinoline ring systems = 6.08 (6)°]
Lígia R. Gomes, John Nicolson Low, André Fonseca, Maria João Matos, Fernanda Borges   +4 more
doaj   +1 more source

Accurate interaction energies at DFT level by means of an efficient dispersion correction

, 2009
This paper presents an approach for obtaining accurate interaction energies at the DFT level for systems where dispersion interactions are important. This approach combines Becke and Johnson's [J. Chem. Phys. 127, 154108 (2007)] method for the evaluation
Alisa Krishtal, András Olasz, Christian Van Alsenoy, Kenno Vanommeslaeghe, Koch W., Paul Geerlings, Tamás Veszprémi, Xu X.   +7 more
core   +1 more source

Highly Selective Adsorption of Fluorinated Gases by Porous Organic Cages – Effects of Fluorinated Side‐Chains

Advanced Materials, EarlyView.
A systematic study of a series of porous organic cages with perfluorinated alkyl side‐chains of different lengths is presented. The structure‐property relationship of the various cages on gas sorption of highly potent greenhouse gases, such as perfluorocarbons (PFCs), sulfur hexafluoride (SF6), and nitrogen trifluoride (NF3) is investigated.
Ke Tian, Wen‐Shan Zhang, Anjana Kunhumbadukka Othayoth, Moritz Philip Schuldt, Francesco Walenszus, Frank Rominger, Rasmus R. Schröder, Sven Michael Elbert, Michael Mastalerz   +8 more
wiley   +1 more source

(E)-1-(Anthracen-9-yl)-3-(2-chloro-6-fluorophenyl)prop-2-en-1-one: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2016
In the title compound, C23H14ClFO, the enone moiety adopts an E conformation. The dihedral angle between the benzene and anthracene ring is 63.42 (8)° and an intramolecular C—H...F hydrogen bond generates an S(6) ring motif. In the crystal, molecules are
Amzar Ahlami Abdullah, Nur Hafiq Hanif Hassan, Suhana Arshad, Nuridayanti Che Khalib, Ibrahim Abdul Razak   +4 more
doaj   +1 more source