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排序方式: 共有550条查询结果,搜索用时 31 毫秒
1.
Muhammad Usman Khan Muhammad Yasir Mehboob Riaz Hussain Zainab Afzal Muhammad Khalid Muhammad Adnan 《International journal of quantum chemistry》2020,120(22):e26377
The development of organic electron acceptor materials is one of the key factors for realizing high-performance organic solar cells (OSCs). Nonfullerene electron acceptors, compared to traditional fullerene acceptor materials, have gained much impetus owing to their better optoelectronic tunabilities and lower cost, as well as higher stability. Therefore, 5 three-dimensional (3D) cross-shaped acceptor materials having a spirobifullerene core flanked with 2,1,3-benzothiadiazole are designed from a recently synthesized highly efficient acceptor molecule SF(BR) 4 and are investigated in detail with regard to their use as acceptor molecules in OSCs. The density functional theory (DFT) and time-dependent DFT (TDDFT) calculations have been performed for the estimation of frontier molecular orbital (FMO) analysis, density of states analysis, reorganization energies of electron and hole, dipole moment, open-circuit voltage, photo-physical characteristics, and transition density matrix analysis. In addition, the structure-property relationship is studied, and the influence of end-capped acceptor modifications on photovoltaic, photo-physical, and electronic properties of newly selected molecules ( H1-H5 ) is calculated and compared with reference ( R ) acceptor molecule SF(BR) 4 . The structural tailoring at terminals was found to effectively tune the FMO band gap, energy levels, absorption spectra, open-circuit voltage, reorganization energy, and binding energy value in selected molecules H1 to H5 . The 3D cross-shaped molecules H1 to H5 suppress the intermolecular aggregation in PTB7-Th blend, which leads to high efficiency of acceptor material H1 to H5 in OSCs. Consequently, better optoelectronic properties are achieved from designed molecules H1 to H5 . It is proposed that the conceptualized molecules are superior than highly efficient spirobifullerene core-based SF(BR) 4 acceptor molecules and, thus, are recommended to experiments for future developments of highly efficient solar cells. 相似文献
2.
Ammar Moulahi 《Comptes Rendus Mathematique》2006,342(11):853-858
We consider the stabilization of Maxwell equations in two dimensional on the exterior of an arbitrary bounded obstacle. Using some results concerning of wave equations with Neumann boundary condition in the exterior domain. We deduce under the ‘exterior geometric control condition’ the behavior of the solution for large time. To cite this article: A. Moulahi, C. R. Acad. Sci. Paris, Ser. I 342 (2006). 相似文献
3.
Ammar R Ball RC Banerjee S Bhat PC Bosetti P Bromberg C Canough GE Coffin T Dershem TO Dixon RL Fenker HC Ganguli SN Gensch U Girtler P Goshaw AT Grard F Gurtu A Hamilton C Henri VP Hernandez JJ Hrubec J Iori M Jones LW Kuhn D Knauss D Leedom ID Legros P Lemonne J Leutz H Liu X Malhotra PK Marraffino JM Mendez GE Miller R Naumann T Nguyen A Nowak H Pilette P Poirier J Poppleton A Raghavan R Rasner K Reucroft S Robertson WJ Roe BP Roth A Senko M Struczinski W Subramanian A Touboul MC Vonck B 《Physical review letters》1988,61(19):2185-2188
4.
Ammar Mustafa N. M. Mikhailova N. S. Prostakov 《Chemistry of Heterocyclic Compounds》1996,32(1):65-67
9-Phenacylidene-4-azaf luorene and 9-bromo-9-(-bromophenacyl)-4-azafluorene have been used in the synthesis of spiro compounds with fragments of substituted pyrazolines. 1-Methyl-2-oxo-5 phenacylidene-indeno[2, 3-e]-1,2-dihydropyridine and hydrazine gave 1-methyl-2-oxo-3 phenylspiro[indeno(2, 3-e)-1,2-dihydropyridine-5,5-pyrazoline-2]. 相似文献
5.
Albrecht H Binder U Harder G Lembke-Koppitz I Philipp A Schmidt-Parzefall W Schröder H Schulz HD Wurth R Donker JP Drescher A Matthiesen U Scheck H Spaan B Spengler J Wegener aD Gabriel JC Schubert KR Stiewe J Waldi R Weseler S Brown NN Edwards KW Frisken WR Fukunaga C Gilkinson DJ Gingrich DM Goddard M Kapitza H Kim PC Kutschke R MacFarlane DB McKenna JA McLean KW Nilsson AW Orr RS Padley P Patel PM Prentice JD Seywerd HC Stacey BJ Yoon T Yun JC Ammar R Coppage D Davis R Kanekal S Kwak N 《Physical review letters》1986,56(6):549-552
6.
L. Poul S. Ammar N. Jouini F. Fievet F. Villain 《Journal of Sol-Gel Science and Technology》2003,26(1-3):261-265
A new route for the preparation of powdery metal, oxide and hydroxide materials is presented as a chimie douce alternative to the sol-gel method. It consists in the reduction or the hydrolysis of a metal salt dissolved and heated in a polyol medium. It appears through zinc and cobalt examples that the use of acetate precursors contrarily to chloride or sulfate ones leads to the precipitation of a solid (metal, oxide, hydroxide) whose nature depends on two main factors: the hydrolysis ratio, defined by the water to metal molar ratio, and the reaction temperature. As in the sol-gel method, acetate leads to the formation of intermediate alkoxyacetate complex. The absence of water favors metal formation while its presence favors oxide or hydroxyacetate formation. 相似文献
7.
M. E. Kassem A. M. El-Khatib E. A. Ammar M. M. Denton 《Journal of Thermal Analysis and Calorimetry》1991,37(3):533-540
Thermodynamic studies of (LixK1?x)2SO4, LKS, mixed crystals have been made in the concentration range (x=0.1, 0.2, ...,x=0.5). The thermal behaviour has been investigated by differential thermal analysis, DTA, and differential scanning calorimeter, DSC, in the vicinity of high temperature phases. Also, the effect of the thermal neutron irradiations on the thermal properties of mixed crystals was studied. The results showed a change in the transition temperatureT c, as well as the value of specific heatC p at transition temperature, due to the change of stoichiometric ratio and radiation doses. The change of enthalpy and entropy of mixed crystals have been estimated numerically. 相似文献
8.
Solid-state kinetics was developed from kinetic concepts for reactions in homogeneous phase systems, which has created considerable debate over issues such as variable activation energy. This behavior has been viewed by some as a violation of basic chemical kinetic principles. Variation in activation energy has been detected by isoconversional or ‘model-free’ calculation methods. The relationship between different calculation methods and the occurrence of variable activation energy was investigated in this work by employing model-fitting and isoconversional methods to analyze simulated isothermal data. In addition, these approaches were applied for sulfameter-dioxolane solvate desolvation data. We showed that variable activation energy is of two types—a true variation that results from the complex nature of the solid-state process and an artifactual one resulting from the use of some isoconversional methods. 相似文献
9.
Edwards KW Ogg M Bellerive A Britton DI Hyatt ER MacFarlane DB Patel PM Spaan B Sadoff AJ Ammar R Baringer P Bean A Besson D Coppage D Copty N Davis R Hancock N Kelly M Kotov S Kravchenko I Kwak N Lam H Kubota Y Lattery M Momayezi M Nelson JK Patton S Poling R Savinov V Schrenk S Wang R Alam MS Kim IJ Ling Z Mahmood AH O'Neill JJ Severini H Sun CR Wappler F Crawford G Daubenmier CM Fulton R Fujino D Gan KK Honscheid K Kagan H Kass R Lee J Sung M White C Wolf A Zoeller MM Butler F Fu X Nemati B 《Physical review letters》1995,74(17):3331-3335
10.
Cinabro D Henderson S Liu T Saulnier M Wilson R Yamamoto H Bergfeld T Eisenstein BI Gollin G Ong B Palmer M Selen M Thaler JJ Sadoff AJ Ammar R Ball S Baringer P Bean A Besson D Coppage D Copty N Davis R Hancock N Kelly M Kwak N Lam H Kubota Y Lattery M Nelson JK Patton S Perticone D Poling R Savinov V Schrenk S Wang R Alam MS Kim IJ Nemati B O'Neill JJ Severini H Sun CR Zoeller MM Crawford G Daubenmier CM Fulton R Fujino D Gan KK Honscheid K Kagan H Kass R Lee J Malchow R Morrow F Skovpen Y 《Physical review letters》1994,72(10):1406-1410