S Dahri,A Jabar,L Bahmad et al.
S Dahri et al.
Using first-principles calculations, this study comprehensively investigates the structural, magnetic, electronic, optical, and thermodynamic properties of the newly material Cr2S2BrCl compound. The crystal structure was optimized, and the ...
OH-initiated degradation of 2,2',4,4',5,6'-hexabrominated diphenyl ether (BDE-154) in the atmosphere and wastewater: Mechanisms, kinetics, and ecotoxicity [0.03%]
OH自由基降解介质中BDE-154的反应机制、动力学及毒性研究
Yunju Zhang,Meilian Zhao,Cen Yao et al.
Yunju Zhang et al.
In the present work, the reaction mechanism and kinetics of 2,2',4,4',5,6'-hexabrominated diphenyl ether (BDE-154) with OH were researched by employing density functional theory (DFT) and transition state theory (TST). The gas-phase and aqu...
A molecular modeling study of pristine and Li-doped B16N16 nanocages for sensing G-series nerve agents using DFT-D3 [0.03%]
基于DFT-D3的碳氮杂六元柱环B16N16及其锂掺杂衍生物传感器材料的理论计算研究
Hafiz Ali Rizwan,Muhammad Usman Khan,Abida Anwar et al.
Hafiz Ali Rizwan et al.
The detection and removal of toxic warfare agents, such as G-series nerve agents, is a critical area of research for environmental safety and public health. This research uses density functional theory (DFT) to address the gap in understand...
Application of machine learning approaches for estimating carbon dioxide absorption capacity of a variety of blended imidazolium-based ionic liquids [0.03%]
机器学习方法在估算咪唑
Alexei Rozhenko,Fahimeh Hadavimoghaddam,Peyvand Valeh-E-Sheyda et al.
Alexei Rozhenko et al.
Ionic liquids (ILs) have gained attention in recent times as potentially effective absorbents for CO2 emissions owing to the number of their notable attributes, including reduced volatility, enhanced thermal consistency etc. Due to the numb...
Exploring structures, bonding, energetics and interactions of aqua complexes of actinide ions at various oxidation states using density functional theory [0.03%]
用密度泛函理论研究各种氧化态的锕系离子水合配位物的结构、成键、能量和相互作用
Priya Yadav,Niharendu Choudhury,Dilip K Maity
Priya Yadav
A systematic study of interactions of U, Np and Pu ions with water in their all possible oxidation states (OSs) has been performed using DFT with triple zeta basis sets, hybrid functional and D3 dispersion correction. In gaseous phase, the ...
Unveiling charge transfer kinetics and static-dynamic nonlinear optical switching in 2-phenylthiophene push-pull chromophores: DFT-based theoretical modelling for enhanced harmonic generation and electro-optic applications [0.03%]
基于DFT的理论模型在苯并噻吩类推动-拉伸发色团单周期激光下的电控非线性光学开关及稳态与动态变频生成的研究
Sehar Nadeem,Abida Anwar,Muhammad Usman Khan et al.
Sehar Nadeem et al.
Addressing the growing demand for ultrafast photonic nonlinear optical (NLO) materials, ultrafast switching NLO behaviour was studied in detail in 2-phenylthiophene-based push-pull chromophores using laser pulses at 532 and 1064 nm. The EOP...
Fine-tuning property domain weighting factors and the objective function in force-field parameter optimization [0.03%]
力场参数优化中属性域权重因子的精调及目标函数的设计
Robin Strickstrock,Alexander Hagg,Marco Hülsmann et al.
Robin Strickstrock et al.
Force field (FF) based molecular modeling is an often used method to investigate and study structural and dynamic properties of (bio-)chemical substances and systems. When such a system is modeled or refined, the force-field parameters need...
In silico design of ankyrin repeat proteins that bind to the insulin-like growth factor type 1 receptor [0.03%]
计算设计结合胰岛素样生长因子Ⅰ型受体的 Ankryin 多重复蛋白
José Daniel Mahecha-Ortíz,Sergio Enríquez-Flores,Ignacio De la Mora De la Mora et al.
José Daniel Mahecha-Ortíz et al.
Ankyrins are proteins widely distributed in nature that mediate protein‒protein interactions. Owing to their outstanding stability and ability to recognize targets, ankyrins have been used as therapeutic and diagnostic tools in several dis...
Protein recognition is chiefly mediated by the CDR2 region in TREM2 - an in silico characterization [0.03%]
TREM2的CDR2区域主要介导蛋白质识别——一种基于计算机的表征
Pedro H S Dantas,Amanda O Matos,Mike T C Colmenares et al.
Pedro H S Dantas et al.
The Triggering Receptor Expressed on Myeloid cells 2 (TREM2) is an immune receptor with three complementarity-determining regions (CDR1-3) that primarily interact with the receptor's ligands. Aside from its role in reducing inflammation, en...
DFT insights into assembling [8]MCPP with [14]pyridine nanobelts for amino acid sensing [0.03%]
基于[8]环多羧酸配体与[14]吡啶纳米带组装的氨基酸传感器的理论研究
Ahmad Khaleel AlOmari
Ahmad Khaleel AlOmari
The progress in designing nanoscale electronic sensors for detecting amino acids (AAs) has attracted considerable interest due to their ability to enable label-free and real-time detection. In this study, the [14]pyridine@[8]MCPP system for...