Achieving controllable structure stability and enhanced hydrogen storage performance of LiGaH4: A rational design approach for the development of stable hydrides [0.03%]
实现LiGaH4可控结构稳定性和增强的储氢性能：稳定氢化物发展的合理设计方法
Mubashar Ali,Toheed Akhter,Aboud Ahmed Awadh Bahajjaj
Mubashar Ali
Rational compositional engineering of complex hydrides emerges as an effective strategy to achieve high hydrogen storage capacity and enhanced thermodynamic stability. In this context, DFT simulations are employed to systematically explore ...
EGFR tyrosine kinase inactivation by Withacoagulin-induced conformational shift [0.03%]
Withacoagulin通过构象转变抑制EGFR酪氨酸激酶活性
Smita Manjari Panda,Umakanta Tripathy
Smita Manjari Panda
Epidermal growth factor receptor (EGFR), a transmembrane protein, plays a vital role in regulating cell proliferation, survival, differentiation, and migration in various cellular processes. Overexpression of EGFR is associated with many ma...
Patrick Cuddihy,Ali Shahmohammadi,Fardin Khabaz
Patrick Cuddihy
Due to the tunability of ILs' structure, there are many ion pairs with a wide range of viscosity. Thus, machine learning methods are used to efficiently predict the viscosity of ILs and establish accurate structure-property relationships. S...
Elucidating structure-activity relationships of benzopyran derivatives as inhibitors of Chikungunya virus nsP2 and nsP4 via integrated docking, molecular dynamics, and DFT studies [0.03%]
基于集成对接、分子动力学和DFT研究阐明苯并吡喃衍生物作为CHIKV nsP2和nsP4抑制剂的构效关系
Jarmani Dansana,Swadhin Swaraj Acharya,Biswa Ranjan Meher
Jarmani Dansana
Chikungunya virus (CHIKV) poses a significant public health threat with no approved antivirals. The viral non-structural proteins nsP2 (a cysteine protease) and nsP4 (an RNA-dependent RNA polymerase) are essential for viral replication and ...
Enhanced spin thermoelectric response in half-metallic CoTiTe: Material for spintronic and spin-caloritronic applications [0.03%]
CoTiTe半金属中的增强型自旋热电响应：自旋电子学和自旋 caloritronics 应用材料
A Samih,N Bouzakraoui,Z Fadil et al.
A Samih et al.
We systematically investigate the structural, electronic, magnetic, optical, and spin-dependent thermoelectric features of the half-Heusler CoTiTe alloy using first-principles calculations. Structural optimization confirms that the FM-type ...
Li-functionalized hydroxy cycloparaphenylene nanohoops for reversible H2 physisorption: A DFT study [0.03%]
基于DFT计算的用于可逆物理吸附H2的含锂羟基环对苯撑纳米环的研究
Marisol Ibarra Rodríguez,M Esther Sánchez Castro,Sergio López Martínez et al.
Marisol Ibarra Rodríguez et al.
This work presents a density functional theory investigation of H2 adsorption on lithium-decorated hydroxyl-functionalized cycloparaphenylene (CPP-OH) nanohoops. The CPP-OH system was first optimized and subsequently coordinated with five a...
Theoretical end-cap tailoring of tripodal triazatruxene-based hole transport materials toward enhanced perovskite solar cell performance [0.03%]
基于三芳胺的空穴传输材料理论端基优化及其在钙钛矿太阳能电池中的应用研究
Ahmed Waseem,Sidra Manzoor,Javed Iqbal
Ahmed Waseem
This study reports the design and computational evaluation of five tripodal triazatruxene-based hole-transporting materials (HTMs), M1-M5, derived by integrating a tripodal-triazatruxene scaffold with five different terminal acceptors. Dens...
Complete set of isodesmic reactions for the accurate thermochemistry of three- and four-atom CNO-compounds [0.03%]
三原子和四原子CNO化合物精确热化学的完备同裂反应体系
Sergey L Khursan,Ekaterina S Akhmetshina
Sergey L Khursan
The methodology of the complete set of isodesmic reactions, CS IDR, was developed and applied to a test set of 154 small organic compounds, including three- and four-atom linear and cyclic CNO-containing structures, to evaluate their standa...
Perovskite hydrides XBH3 (X = Mg, Ca; B = Ga, In) for hydrogen storage: A DFT investigation of structural, thermodynamic, elastic, and electronic characteristics [0.03%]
氢化物XBH3（X = Mg，Ca；B = Ga，In）在氢气存储中的应用：关于结构，热力学，弹性及电子性质的DFT研究
Ahmad Ayyaz,Basma A El-Badry,M Zaman et al.
Ahmad Ayyaz et al.
This paper explores the crystal structure, formation energies, thermodynamic properties, elastic constants, electronic structure, and H2 storage properties of XBH3 (X = Mg, Ca; B=Ga, In) hydrides utilizing the density functional theory (DFT...
Milk-derived bioactive peptides as prospective ERK2 inhibitors: A computational screening strategy toward anticancer therapeutics [0.03%]
一种计算筛选策略：牛奶来源的生物活性肽作为有前景的ERK2抑制剂向抗癌药物发展
Nahlah Makki Almansour,Mahmoud A A Ibrahim
Nahlah Makki Almansour
ERK2 plays a crucial role in regulating cellular signaling in both pathological and normal conditions. ERK2 is indispensable in human development, but its overexpression significantly promotes the proliferation of carcinomas. One feasible a...