Vibrational assignments, normal coordinates analysis, force constants, and DFT/MP2 computations of 5-Chloro-2,4,6-trifluoropyrimidine [0.03%]
5-氯-2,4,6-三氟嘧啶的 vibrational 赋值、正规坐标分析、力常数和 DFT/MP2 计算
Belal Surour,Ahmed E Hassan,Honsi Anwar et al.
Belal Surour et al.
The vibrational assignments of 5-Chloro-2,4,6-trifluoropyrimidine have been early investigated, however, the proposed fundamentals were not spanned to their appropriate species owing to neglecting the overall symmetry. Nevertheless, the lac...
Tuning charge transport in polydopamine tetramers via oxidation state and orientation in supramolecular junctions with gold contacts: An ab initio DFT study [0.03%]
基于金接触的超分子结中通过氧化态和取向调节聚多巴胺四聚体中的电荷输运：从头算DFT研究
Adrian Olejnik,Robert Bogdanowicz,Jacek Ryl
Adrian Olejnik
This work presents a comprehensive computational investigation of gold-polydopamine supramolecular junctions and their electronic properties using density functional theory (DFT) and non-equilibrium Green's functions (NEGF) methodology. Non...
Deciphering structural and electronic basis of silicon carbide quantum dots for photovoltaic performance: A DFT and molecular correlational analysis [0.03%]
基于DFT和分子关联分析的碳化硅量子点光伏性能的结构和电子性质解析
Sadaf Noreen,Sajjad H Sumrra,Hussein A K Kyhoiesh et al.
Sadaf Noreen et al.
This study elucidates the structural and electronic basis of silicon carbide quantum dots (SiQs) for enhanced photovoltaic (PV) performance. We designed and optimized donor-π-acceptor Si8C8H8-based SiQs using Density Functional Theory (DFT...
Identification and investigation of hits targeting the N-methyl-D-aspartate receptor via drug repurposing: A plausible approach for anti-Alzheimer drug discovery [0.03%]
基于老药新用的靶向N-甲基-D-天冬氨酸受体抗阿尔茨海默病药物筛选与验证研究
Nisha Bansal,Mohammad Khalid Parvez,M Arockia Babu et al.
Nisha Bansal et al.
The effective treatment of neurological diseases, particularly Alzheimer's disease (AD), is a significant source of frustration for drug discovery scientists. The lengthy process of drug discovery further makes this task exceedingly challen...
Corrosion inhibition of copper by oxalohydrazide and its methylated derivatives: A theoretical study [0.03%]
草酰肼及其甲基化衍生物抑制铜腐蚀的理论研究
Sakineh Rahimi,Alireza Najafi Chermahini,Hossein Farrokhpour et al.
Sakineh Rahimi et al.
This research pioneers a computational approach to design superior copper corrosion inhibitors by systematically exploring the impact of targeted methylation on oxalohydrazide (OXH). Leveraging density functional theory (DFT) and molecular ...
Biomolecular conformational changes and transient druggable binding sites through full-length AMPK molecular dynamics simulations [0.03%]
全长AMPK分子动力学模拟揭示生物大分子构象变化及瞬时药物作用位点
Guilherme Eduardo Martins Mendes,Artur Rodrigues Maio,Glenda da Silva Rodrigues de Oliveira et al.
Guilherme Eduardo Martins Mendes et al.
AMPK (AMP-activated protein kinase) is a crucial signaling protein found in essentially all eukaryotic organisms and acts as an energy sensor. When activated by metabolic stress, AMPK phosphorylates a variety of molecular targets, altering ...
In-silico site-directed mutagenesis and MD simulation analysis to enhance the potential of symbiont fungal chitinase of Beauveria bassiana for bioinsecticide development [0.03%]
计算机辅助位点诱变和分子动力学模拟分析以增强白僵菌共生真菌几丁质酶的潜在害虫生物防治作用
Shruti Gupta,Hemant Kumar,Anand Kumar Pandey
Shruti Gupta
The use of microbial insecticides is a promising approach to circumvent the toxic effects of chemical insecticides due to their eco-friendly nature and significant effectiveness. Beauveria bassiana strain ARSEF 2860 is a commercially used b...
Optimizing nonlinear optical and photovoltaic performance in butterfly-shaped carbazole vs. borole derivatives: An implicit and explicit solvents-driven approach [0.03%]
蝴蝶形状的卡巴唑与硼 ole 衍生物的非线性光学和光伏性能的优化：隐式和显式溶剂驱动的方法
Saliha Fatima,Shabbir Muhammad,Muhammad Adnan et al.
Saliha Fatima et al.
Nonlinear optical (NLO) materials play a crucial role in various hi-tech optoelectronic applications, driving the quest for novel molecular frameworks with superior properties. In this context, this study systematically explores derivatives...
Electronic analysis of 1-ethyl-3-methyl imidazolium halide adsorption on AlN nanoflakes [0.03%]
乙基-3-甲基咪唑卤化物在氮化铝纳米片上的吸附的电子分析研究
Jabir H Al-Fahemi,Kamal A Soliman
Jabir H Al-Fahemi
This study explores the interaction of AlN nanoflakes with ionic liquids (ILs) consisting of 1-ethyl-3-methylimidazolium cations and halide anions (fluoride, chloride, bromide), aiming to enhance AlN nanoflake performance in energy applicat...
Tailoring functionalized 2,3-diaza-1,3-butadienes for high-energy and insensitive applications [0.03%]
用于高能量和不敏感应用的功能化2,3-二氮杂-1,3-丁二烯的合成
Hridya Rajan,Prakash Chandran R,Sobha Vijayan Nair et al.
Hridya Rajan et al.
The heat of formation (HOF), detonation performance, electronic properties, thermal stability, impact energy and explosive power of a series of highly functionalized 2,3-diaza-1,3-butadienes were studied using density functional theory. HOF...