Structural, optical, dielectric, and quantum-chemical investigation of glycine phosphite nanocrystals for optoelectronic application [0.03%]
用于光电子学的甘氨酸亚磷酸纳米晶体的结构、光学、介电和量子化学研究
Raja Mohan O S,P Elaiyaraja,S Shanmuga Sundari et al.
Raja Mohan O S et al.
Glycine phosphite (NH₃CH₂COOH·H₂PO₃) nanocrystals were synthesized through slow evaporation solution growth and rigorously analyzed for their optical, dielectric, and structural characteristics. X-ray diffraction validated a monoclinic...
Hemangini Rohit,Hiteshi Tandon
Hemangini Rohit
As a development from Density Functional Theory, Conceptual Density Functional Theory (CDFT) has emerged as a valuable complementary approach in modern drug discovery. Both global and local chemical reactivity descriptors within the framewo...
Quantum chemical study on the weak intermolecular interaction between 3,4-bis(3-nitrofurazan-4-yl) furoxan (DNTF) and microcrystalline wax [0.03%]
关于3,4-双(3-硝基呋唑烷-4-基)偶氮基间苯二酚(DNTF)与微晶蜡分子间相互作用的量子化学研究
Jianfei Xu,Zhiwei Han,Yaning Li et al.
Jianfei Xu et al.
Context: Compatibility is a key factor restricting the engineering applications of 3,4-Bis(3-nitrofurazan-4-yl) furoxan (DNTF). To establish a scientific criterion for the compatibility of DNTF with other substances, this...
Multiscale theoretical study of infrared spectroscopy for the thermal denaturation process of aprotinin [0.03%]
用于抑肽酶热变性的红外光谱的多尺度理论研究
Wei Xiang,Jianjie Xu,Jianbo Hu et al.
Wei Xiang et al.
Context: The stability of protein secondary structure is the basis for the realization of biological functions, and temperature induces conformational changes in proteins by disrupting the equilibrium of the internal hydr...
In silico identification of anticancer flavonoids as dengue virus replication inhibitors: a molecular docking and simulation approach [0.03%]
基于分子对接和模拟的体外抗肿瘤黄酮类化合物作为登革病毒复制抑制剂的鉴定
Soumendu Patra,Arindam Paul,Harshita Shand et al.
Soumendu Patra et al.
Context: Dengue, a mosquito-borne viral disease endemic to over 100 countries, poses a serious health risk to people living in tropical regions. The viral non-structural proteins NS3 (helicase) and NS5 (RNA-dependent RNA ...
Molecular dynamics simulation of FOX-7 decomposition reaction under high temperature and pressure [0.03%]
高温高压条件下FOX-7分解反应的分子动力学模拟研究
Dandan Li,Wenpeng Wang,Jingzhao Cao et al.
Dandan Li et al.
Context: The decompositions of FOX-7 under high temperatures (2750-3750 K) and high pressures (0-50 GPa) were investigated using the ReaxFF-lg reactive force field molecular dynamics method, revealing its thermodynamic ev...
Design and theoretical investigation of diphenylsulfone-based blue-emitting TADF materials for advanced OLED applications [0.03%]
基于茋结构的高效深蓝光TADF材料设计与理论研究
Bahjat S Hameed,Faeq A Al-Temimei,Zainab S Hussain
Bahjat S Hameed
Context: This theoretical study addresses the challenge of creating efficient and stable blue-emitting materials for organic light-emitting diodes (OLEDs) by investigating a new series of diphenylsulfone (DPS) derivatives...
DFT studies on the mechanism of one-pot α,γ-difunctionalization of β-ketoesters: regio-, chemo-, and stereoselectivity promoted by DBU/MeOH [0.03%]
DBU/MeOH促进的一锅法α，γ-双官能化β-酮酸酯的机理研究：区域、化学及立体选择性
Ratiba Hadjadj Aoul,Abdelghani Adda,Hadjira Habib Zahmani et al.
Ratiba Hadjadj Aoul et al.
Context: 1,3-Dicarbonyl derivatives, such as β-ketoesters, are inexpensive and readily available building blocks widely applied in organic synthesis for the preparation of bioactive molecules. Nevertheless, the mechanist...
Tuning the photophysical properties of triphenylamine pyrazine-based dyes: role of π-spacers in DSSCs with iodine and copper-based redox shuttle [0.03%]
基于三苯胺吡唑𬭩染料的光电物理性质调控：碘及铜基氧化还原体系敏化剂中π搭桥对光伏性能的影响
Asha,Sumit Sahil Malhotra,Sunita Srivastava et al.
Asha et al.
Context: A series of donor-π-acceptor dyes were designed based on the structure of the experimentally reported TPP dye, which incorporates Triphenylamine (TPA) as the donor, Pyrazine as the π-bridge, and a carboxylic ac...
Nitrogen-rich prismane-based cage compounds: impact of pentazole substitution on detonation and explosive performance [0.03%]
含氮富勒烯类笼状化合物：五氮唑取代对爆轰性能的影响研究
Anjali Sharma,Dhruba Kshetrimayum,Usman Muhammad Aliyu et al.
Anjali Sharma et al.
Context: This research explores the impact of systematic addition of pentazole group on the explosive properties of prismane-based compounds on hexanitroprismane and hexaminoprismane. Replacing the NO2 and NH2 groups with...