Babak Bagheri,Maryam Zarghami Dehaghani,Mohammad Esmaeili Safa et al.
Babak Bagheri et al.
Polycrystalline carbon nanosheets are composed of several randomly rotated monocrystalline regions facing each other in grain boundaries-the cause of stress concentration-that affects the mechanics of 2D carbon nanostructures. They have bee...
Nastaran Meftahi,Michael L Walker,Brian J Smith
Nastaran Meftahi
The aqueous solubility is predicted here using quantitative structure property relationship (QSPR) models. In this study, we examine whether descriptors that individually yield favorable models for the prediction of the Gibbs energy of solv...
Solvation of potassium cation in helium clusters: Density functional theory versus pairwise method [0.03%]
钾离子在氦团簇中的溶剂化：密度泛函理论与双原子分子方法的比较
Maha Laajimi,Houcine Ghalla,Safa Mtiri
Maha Laajimi
Microsolvation of a cation in helium quantum solvent is an attractive phenomenon leading generally to the formation of a strongly packed structure known as 'Snowball' feature. Here, the lowest energy structures and the relative stability of...
Grand canonical Monte Carlo simulations of methane adsorption in fullerene pillared graphene nanocomposites [0.03%]
富勒烯介观石墨烯纳米复合材料中甲烷吸附的大正则蒙特卡罗模拟研究
Cengiz Baykasoglu,Humeyra Mert,Celal Utku Deniz
Cengiz Baykasoglu
The objective of this study is to investigate the methane adsorption performance of fullerene pillared graphene nanocomposites (FPGNs) with adjustable micro and meso porous morphology and high surface/weight ratios. Different types of fulle...
Separation of C1/C3 binary organic gas mixtures via flexible nanoporous carbon molecular sieves: DFT calculations and MD simulations [0.03%]
基于DFT计算和分子动力学模拟的柔性碳纳米多孔材料分离C1/C3有机气体混合物的能力研究
Feng Miao,Hao Jiang,Xin-Lu Cheng
Feng Miao
The C1/C3 hydrocarbon gas separation characteristics of nanoporous carbon molecular sieves (CMS) are studied using DFT calculations and MD simulations. To efficiently separate the equimolar CH4/C3H8 and CH4/C3H6 gas mixtures, CNT gas transp...
Igor Lima,Elio A Cino
Igor Lima
Homologous proteins are often compared by pairwise sequence alignment, and structure superposition if the atomic coordinates are available. Unification of sequence and structure data is an important task in structural biology. Here, we pres...
Unprecedented saturation limit achieved by inorganic polycationic cluster (Sb7Te8)5+ for light noble gases (He & Ne) [0.03%]
无机多阳离子聚集体(Sb_7Te_8)_5+实现对氦气和氖气的饱和吸附记录
Maryam Munir,Muhammad Yar,Faiza Ahsan et al.
Maryam Munir et al.
Among noble gases, Helium and Neon have smaller size, high ionization potential and low polarizability due to which these two gases exhibit weak binding affinities toward any surface. Bartlet's discovery and subsequent similar successful di...
Unveiling structural, electronic properties and chemical bonding of (VH2)n (n=10-30) nanoclusters: DFT investigation [0.03%]
基于DFT计算的(VH2)n(n=10-30)纳米簇的结构、电子性质及化学键属性研究
Na Lv,Xiangyu Guo,Lihong Zhang et al.
Na Lv et al.
The geometries, electronic properties, and chemical bonding of (VH2)n (n=10-30) nanoclusters are systematically investigated by a combination of artificial bee colony optimization with density functional theory calculations. Structure analy...
Molecular dynamics simulations of choline chloride and phenyl propionic acid deep eutectic solvents: Investigation of structural and dynamics properties [0.03%]
氯化胆碱和苯丙酸深共熔溶剂的分子动力学模拟：结构和动态性质研究
Parisa Jahanbakhsh Bonab,Mehdi D Esrafili,Alireza Rastkar Ebrahimzadeh et al.
Parisa Jahanbakhsh Bonab et al.
The prediction of deep eutectic composition is hard and so far, has been distinguished by trial and error. Therefore, in this work, molecular dynamics simulations were performed for specifying the composition of the eutectic point of phenyl...
Rutin and flavone analogs as prospective SARS-CoV-2 main protease inhibitors: In silico drug discovery study [0.03%]
rutin和黄酮类似物作为SARS-CoV-2主要蛋白酶抑制剂的前景：基于计算机的药物发现研究
Mahmoud A A Ibrahim,Eslam A R Mohamed,Alaa H M Abdelrahman et al.
Mahmoud A A Ibrahim et al.
Coronavirus disease 2019 (COVID-19) is a new pandemic characterized by quick spreading and illness of the respiratory system. To date, there is no specific therapy for Severe Acute Respiratory Syndrome coronavirus 2 (SARS-CoV-2). Flavonoids...