Results 61 to 70 of about 19,829 (269)

Computation of charge distribution and electrostatic potential in silicates with the use of chemical potential equalization models [PDF]

, 2011
New parameters for the electronegativity equalization model (EEM) and the split-charge equilibration (SQE) model are calibrated for silicate materials, based on an extensive training set of representative isolated systems. In total, four calibrations are
Smirnov, Konstantin S, Sukhomlinov, Sergey V, Van Speybroeck, Veronique, Verstraelen, Toon, Waroquier, Michel   +4 more
core   +3 more sources

Isosteric Substitution Enables Rational Design of Two‐Dimensional Energetic Crystals

Advanced Science, EarlyView.
Isosteric substitution transforms a classical nitro–amine motif into two‐dimensional aminofurazans with performance beyond TATB. ABSTRACT Two‐dimensional (2D) energetic crystals dissipate mechanical insult via interlayer slip, yet their molecular design space remains narrow.
Linyuan Wen, Wentong Tu, Tao Yu, Chao Chen, Zhixiang Zhang, Zhixiang Xie, Yingzhe Liu   +6 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

Integrating Machine Learning With Constant‐Potential Simulation to Unravel Charge‐Transfer Mechanisms in Electrochemical Nitrogen Fixation

Advanced Science, EarlyView.
Integrating interpretable machine learning with the fixed‐potential method reveals a novel mechanism: the catalytic activity of the electrochemical nitrogen reduction reaction is governed by partial charge transfer, induced by variations in the intermediate potential of zero charge under constant potential.
Yufei Xue, Dushuo Feng, Yuefei Zhang, Yang Zhang, Yalong Jiao, Aijun Du, Guoping Gao   +6 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

Electronic Properties of Molecules and Surfaces with a Self\uad-Consistent Interatomic van der Waals Density Functional. [PDF]

, 2015
How strong is the effect of van der Waals (vdW) interactions on the electronic properties of molecules and extended systems? To answer this question, we derived a fully self-consistent implementation of the density-dependent interatomic vdW functional of
Ambrosetti, Alberto, Car, Roberto, DiStasio J. r., Robert A, Ferri, Nicola, Tkatchenko, Alexandre   +4 more
core   +1 more source

Highly Efficient Extraction of 212 Pb/212Bi from the Decay Chain of 232Th‐Based on Anion Exchange in Bromide Medium

Advanced Science, EarlyView.
This work provides an effective strategy for selectively extracting 212Pb and 212Bi from the decay chain of 232Th as well as its mechanism illustration. Using the novel strategy, 2.07 MBq of 212Pb is successfully separated from 232Th and its daughters, which enables the supply of 212Pb/212Bi directly from the abundant natural thorium resource to be ...
Lifeng Chen, Wannian Feng, Yuezhou Wei, Xuexiang He, Shaoying Wang, Zhongyuan Zhou, Qiang Wu, Ningchao Zheng, Xiangbiao Yin, Wenlong Li, Lingling Su, Shunyan Ning   +11 more
wiley   +1 more source

Crystal structure and Hirshfeld surface analysis of 8-azaniumylquinolinium tetrachloridozincate(II)

Acta Crystallographica Section E Crystallographic Communications, 2023
The reaction of 8-aminoquinoline, zinc chloride and hydrochloric acid in ethanol yielded the title salt, (C9H10N2)[ZnCl4], which consists of a planar 8-azaniumylquinolinium dication and a tetrahedral tetrachlorozincate dianion. The 8-aminoquinoline moiety is protonated at both the amino and the ring N atoms.
Gulnora A. Umirova, Khayit Kh. Turaev, Bekmurod Kh. Alimnazarov, Sherzod A. Kasimov, Abdulakhat T. Djalilov, Bakhtiyar T. Ibragimov, Jamshid M. Ashurov   +6 more
openaire   +3 more sources