Quinoxaline based unfused non-fullerene acceptor molecules with PTB7-Th donor polymer for high performance organic solar cell applications [0.03%]
基于喹噁啉的非富勒烯受体分子与PTB7-Th给体聚合物用于高性能有机太阳能电池中的应用
Malik Muhammad Asif Iqbal,Muhammad Yasir Mehboob,Muhammad Arshad
Malik Muhammad Asif Iqbal
Unfused non-fullerene acceptors possess advantages such as simplicity of synthesis, low toxicity, high yield with less manufacturing cost. In the present era, the rapid emergence of new unfused acceptors with high yields and stability is an...
Structure and dynamics of hydrophobic deep eutectic solvents composed from terpene-fatty acids investigated by molecular dynamics simulation [0.03%]
分子动力学模拟探究萜烯-脂肪酸组成的疏水深共熔溶剂的结构和动力学性质
Samaneh Barani Pour,Jaber Jahanbin Sardroodi,Alireza Rastkar Ebrahimzadeh
Samaneh Barani Pour
Hydrophobic deep eutectic solvents (HDES) composed of Terpenes and Fatty acids have recently been the subject of great interest for removing pollutants from an aqueous environment. Despite the specific application of Hydrophobic DES and the...
Electronic, magnetic, elastic, thermal and thermoelectric proprieties of Co2MnZ (Z=Al, Ge, Sn) [0.03%]
Co2MnZ(Z=Al, Ge, Sn)的电、磁、弹、热及热电性质研究
Y El Krimi,R Masrour,A Jabar
Y El Krimi
The full-potential linearized augmented plane-wave (FLAPW) method, which is based on density functional theory using the "WIEN2k" code. The exchange-correlation functional was taken within the generalized gradient approximation (GGA), has b...
[2]Rotaxane as a switch for molecular electronic memory application: A molecular dynamics study [0.03%]
轮烷分子电子存储器件中的开关效应：基于分子动力学的理论研究
Peiqiao Wu,Bhushan Dharmadhikari,Prabir Patra et al.
Peiqiao Wu et al.
As VLSI technology is shifting from microelectronics to nanoelectronics era, bi-stable [2]rotaxane emerges as a promising candidate for molecular electronics. A typical voltage-driven [2]rotaxane consists of a cyclobis-(paraquat-p-phenylene...
An extensive computational study to identify potential inhibitors of Acyl-homoserine-lactone synthase from Acinetobacter baumannii (strain AYE) [0.03%]
一项针对鲍曼不动杆菌（AYE菌株）酰基高丝氨酸内酯合酶潜在抑制剂的广泛计算研究
Rajat Kumar Jha,Rameez Jabeer Khan,Ekampreet Singh et al.
Rajat Kumar Jha et al.
A member of the ESKAPE family of pathogens, A. baumannii, is an opportunistic gram-negative multidrug-resistant bacterium. A. baumannii is a ubiquitous coccobacillus involved in various hospital-related infections such as wound infections, ...
Online tools to easily build virtual molecular models for display in augmented and virtual reality on the web [0.03%]
易于在网上构建虚拟分子模型的在线工具，以增强和虚拟现实的方式显示这些模型
Fabio Cortés Rodríguez,Matteo Dal Peraro,Luciano A Abriata
Fabio Cortés Rodríguez
Several groups developed in the last years augmented and virtual reality (AR/VR) software to visualize 3D molecules, most rather static, limited in content, and requiring software installs, some even requiring expensive hardware. We launche...
On the need to introduce environmental characteristics in ab initio protein structure prediction using a coarse-grained UNRES force field [0.03%]
关于在从头算蛋白质结构预测中引入环境特征以使用粗粒化UNRES力场的必要性
Irena Roterman,Adam Sieradzan,Katarzyna Stapor et al.
Irena Roterman et al.
During the protein folding process in computer simulations involving the use of a United RESidue (UNRES) force field, an additional module was introduced to represent directly the presence of a polar solvent in water form. This module imple...
Molecular dynamics simulations of adsorption behavior of DDAH, NaOL and mixed DDAH/NaOL surfactants on muscovite (001) surface in aqueous solution [0.03%]
DDAH、NaOL及混合型DDAH/NaOL表面活性剂在水溶液中于绢云母(001)表面上的吸附行为的分子动力学模拟研究
Yuli Di,Ao Jiang,Haiyan Huang et al.
Yuli Di et al.
The adsorption mechanism of collectors on minerals is of fundamental importance in the research and development of flotation science and processing technology. To examine the effect of cationic dodecylamine hydrochloride (DDAH), anionic sod...
End-capped group modification on cyclopentadithiophene based non-fullerene small molecule acceptors for efficient organic solar cells; a DFT approach [0.03%]
基于环戊二噻吩的非富勒烯小分子受体末端基团改性高效有机太阳能电池的DFT研究
Muhammad Imran Khan,Javed Iqbal,Sahar Javaid Akram et al.
Muhammad Imran Khan et al.
Four acceptor-donor-acceptor (A-D-A) type cyclopentadithiophene core-based non-fullerene small acceptor molecules were designed with the objective to improve the proficiency of photovoltaic cells. A comprehensive density functional theory (...
Design and synthesis of novel caffeic acid phenethyl ester (CAPE) derivatives and their biological activity studies in glioblastoma multiforme (GBM) cancer cell lines [0.03%]
新型咖啡酸苯乙酯（CAPE）衍生物的设计、合成及其对多形性胶质母细胞瘤（GBM）癌细胞系的生物学活性研究
Bilgesu Onur Sucu,Elif Beyza Koc,Ozgecan Savlug Ipek et al.
Bilgesu Onur Sucu et al.
Glioblastoma Multiforme (GBM) is the most aggressive brain tumor and classified as one of the deadliest cancers. The current treatment plans for GBM remains to be ineffective because of its rapid progress and inability of the drugs used to ...