Results 121 to 130 of about 1,164,097 (304)

Extended Hirshfeld: atomic charges that combine accurate electrostatics with transferability [PDF]

, 2014
C
Ayers, Paul W, Van Speybroeck, Veronique, Verstraelen, Toon, Waroquier, Michel   +3 more
core   +1 more source

High-quality and universal empirical atomic charges for chemoinformatics applications. [PDF]

, 2015
BackgroundPartial atomic charges describe the distribution of electron density in a molecule and therefore provide clues to the chemical behaviour of molecules.
Abagyan, Ruben, Bouchal, Tomáš, Geidl, Stanislav, Hejret, Václav, Koča, Jaroslav, Křenek, Aleš, Raček, Tomáš, Svobodová Vařeková, Radka   +7 more
core   +1 more source

Cu─X Bonds Regulated Conduction and Polarization Loss in Conductive Metal‐Organic Framework Under Electromagnetic Field

Advanced Science, EarlyView.
A ligand regulation strategy by modifying functional motifs (X = −NH2, −OH, and −SH) in triphenylene is pioneered and developed to afford Cu─X bonds, achieving a synergistic conduction and polarisation loss mechanism under an electromagnetic field for enhanced electromagnetic wave absorption. Abstract Conduction and polarization are known to profoundly
Siyao Cheng, Qinglin Zhou, Daohu Sheng, Wei Dong, Jinhu Dou, Yuanbiao Huang, Rong Cao, Aming Xie, Roland A. Fischer, Soumya Mukherjee, Weijin Li   +10 more
wiley   +1 more source

Crystal structure and Hirshfeld surface analysis of 2-picolyllithium·3thf

Acta Crystallographica Section E Crystallographic Communications
In the title compound, (2-methylidene-1,2-dihydropyridinium-κN)tris(tetrahydrofuran-κO)lithium, [Li(C6H6N)(C4H8O)3], the lithium ion adopts a distorted LiNO3 tetrahedral coordination geometry and the 2-picolyl anion adopts its enamido form with the lithium ion lying close to the plane of the pyridine ring. A methylene group of one of the thf ligands is
Tristan Mairath, Annika Schmidt, Carsten Strohmann   +2 more
openaire   +3 more sources

Non‐Bonded Interaction Driven Morphology Evolution of CuMOF@MXene Energetic Composites: Synergistic Optimization of Thermal Stability and Combustion Performance

Advanced Science, EarlyView.
This work presents a strategy for preparing energetic composites based on energetic metal‐organic frameworks and MXene. This approach leverages the interfacial “Ti─O···Cu” non‐bonded interactions to achieve energetic composites with diverse morphologies and performance.
Ke‐Juan Meng, Xinwen Ma, Kunyu Xiong, Xiaoxia Ma, Iftikhar Hussain, Momang Tian, Kaili Zhang   +6 more
wiley   +1 more source

Crystal structure and Hirshfeld surface analysis of (E)-2-{[(2-iodophenyl)imino]methyl}-6-methylphenol

Acta Crystallographica Section E: Crystallographic Communications, 2020
The title compound, C14H12INO, was synthesized by condensation of 2-hydroxy-3-methylbenzaldehyde and 2-iodoaniline, and crystallizes in the orthorhombic space group P212121.
Sevgi Kansiz, Tuggan Agar, Necmi Dege, Onur Erman Dogan, Ruby Ahmed, Eiad Saif   +5 more
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

Supramolecular association in (μ2-pyrazine)-tetrakis(N,N-bis(2-hydroxyethyl)dithiocarbamato)dizinc(II) and its di-dioxane solvate [PDF]

, 2017
The crystal and molecular structures of {Zn[S2CN(CH2CH2OH)2]2}2(pyrazine), (1), and its di-dioxane solvate, (2), are described. In each of these, the centrosymmetric, binuclear molecule features a five-coordinated, highly distorted square-pyramidal ...
Arman, Hadi D., Jotani, Mukesh M., Poplaukhin, Pavel, Tiekink, Edward R. T. *   +3 more
core   +1 more source

Crystal structure and Hirshfeld surface analysis of new polymorph of racemic 2-phenylbutyramide [PDF]

Acta Crystallographica Section E Crystallographic Communications, 2019
A new polymorph of the title compound, C10H13NO, was obtained by recrystallization of the commercial product from a water/ethanol mixture (1:1 v/v). Crystals of the previously reported racemic and homochiral forms of 2-phenylbutyramide were grown from water–acetonitrile solution in 1:1 volume ratio [Khrustalev et al. (2014). Cryst. Growth Des.
Sergei Rigin, Beatrice Armijo, Arcadius V. Krivoshein, Marina Fonari, Tatiana Timofeeva   +4 more
openaire   +5 more sources

7‐Methylquinolinium Iodobismuthate Memristor: Exploring Plasticity and Memristive Properties for Digit Classification in Physical Reservoir Computing

Advanced Electronic Materials, EarlyView.
Low‐dimensional 7‐methyquinolinium iodobismuthate on a silicon substrate with one input and 15 output gold electrodes as a physical reservoir devices is applied, for MNIST digit classification with 82.26% accuracy and voice classification for digit 2 for six different people with 82 % accuracy.
Gisya Abdi, Ahmet Karacali, Alif Syafiq Kamarol Zaman, Marlena Gryl, Andrzej Sławek, Aleksandra Szkudlarek, Hirofumi Tanaka, Konrad Szaciłowski   +7 more
wiley   +1 more source