Tuning of diphenylamine subphthalocyanine based small molecules with efficient photovoltaic parameters for organic solar cells [0.03%]
基于二苯胺亚菲咯啉的小分子的光伏参数调控用于有机太阳能电池研究
Muhammad Rais Aslam,Rasheed Ahmad Khera,Yaser A El-Badry et al.
Muhammad Rais Aslam et al.
In this theoretical research, four donor molecules with diphenylamine subphthalocyanine (SubPc) as a common core, flanked with various electron-withdrawing groups at the central position containing Methyl-2-cyanoacrylate in C1, 3-methyl-5-m...
Graph convolutional neural network applied to the prediction of normal boiling point [0.03%]
图卷积神经网络在预测正常沸点中的应用
Chen Qu,Anthony J Kearsley,Barry I Schneider et al.
Chen Qu et al.
In this article, we describe training and validation of a machine learning model for the prediction of organic compound normal boiling points. Data are drawn from the experimental literature as captured in the NIST Thermodynamics Research C...
Role of physicochemical characteristics of poly(N,N-diethylacrylamide) on the polymer thermal responsivity and interfacial properties in aqueous solution: All-atom simulation study [0.03%]
聚（N，N-二乙基丙烯酰胺）的理化性质对其热响应性及水溶液中界面特性的影响：全原子模拟研究
Sajad Rasouli,Seyed Majid Hashemianzadeh,Mohammad Reza Moghbeli
Sajad Rasouli
Molecular dynamic behaviors of poly(N,N-diethylacrylamide) (PDEA) as well as its interfacial properties in water were studied measuring the polymer single chain in a dilute concentration regime via molecular dynamics simulation. The investi...
Tuning the resonance-assisted hydrogen bond (RAHB) of malonaldehyde using π-conjugated substituents and presentation of its energy decomposition [0.03%]
利用π共轭取代基调节邻position氢键（RAHB）并展示其能量分解式
Pouya Karimi,Mahmood Sanchooli
Pouya Karimi
Position of substituents (R1 = H and R2, R3 = H, F, CnHn+1) on malonaldehyde has been changed to amplify its intramolecular hydrogen bonding (IHB) interaction. Results show that π-conjugated substituents at R3 position cause increase of IH...
Carnitine palmitoyl transferase I: Conformational changes induced by long-chain fatty acyl CoA ligands [0.03%]
肉毒碱棕榈酰基转移酶I：由长链脂肪酸辅酶A底物诱导的构象变化
Vitor Galvão Lopes,Adriano de Britto Chaves Filho,Marcos Yukio Yoshinaga et al.
Vitor Galvão Lopes et al.
The Carnitine Palmitoyltranferase I (CPT1) catalyzes the rate-limiting step of long-chain fatty acid (LCFA) mitochondrial β-oxidation. The enzyme promotes the conjugation of LCFA with l-carnitine, which allows LCFA to enter the mitochondri...
Thermodynamic and kinetic models for acid chloride formation: A computational and theoretical mechanistic study [0.03%]
酰氯形成热力学和动力学模型的计算与理论机制研究
Peter N Nelson,Willem H Mulder
Peter N Nelson
The structural evolution pathways leading to the conversion of some α-chlorinated carboxylic acids (ClnH3-nCCOOH, n = 0, 1, 2, 3) to their respective acid chlorides by thionyl chloride are investigated via density functional theoretical (D...
The transport properties of poly(G)-poly(C) DNA oligomers in the Harrison's model [0.03%]
Harrison模型中聚(G)-聚(C)寡核苷酸DNA的输运性质
Hamze Mousavi,Mohammad Bamdad
Hamze Mousavi
Using the tight-binding Hamiltonian of the Harrison's model and the Landauer-Büttiker formalism, some of the electron transport properties of short poly(G)-poly(C) DNA segments lying between two semi-infinite carbon chains as the nanoleads...
Electrochemical and theoretical investigation on the behavior of the Co2+ ion in three eutectic solvents [0.03%]
三种均包溶剂中Co^离子的电化学和理论行为研究
Lucas Lima Bezerra,Francisco Gilvane Sampaio Oliveira,Luis Paulo Mourão Dos Santos et al.
Lucas Lima Bezerra et al.
Deep eutectic solvents (DESs) have many advantages, making them a promising alternative in replacing ionic liquids and organic solvents. Besides, DESs have received much prominence due to their diverse applications: Electrodeposition of met...
A comparative study of the wetting behaviors on a rutile TiO2 having different surface morphologies [0.03%]
具有不同表面形貌的金红石型TiO2润湿行为的比较研究
S Mahmood Fatemi,Seyed Jamilaldin Fatemi
S Mahmood Fatemi
Interfacial characteristics and wetting behaviors of titanium dioxide surface along with its various morphologies has recently been studied as an important subject. In this paper the water wetting behaviors and adsorption action of a water ...
How to control the acidity of 1,2,3-triazolium ions: A density functional theory study [0.03%]
关于1,2,3-三唑𬭩离子酸性的调控：密度泛函理论研究
Nikolas D Wilson,Zongyao Wang,Benjamin W Gung
Nikolas D Wilson
An exploratory study for the acidity of 1,2,3-triazolium ions has been carried out by using the density functional theory (DFT). The prototype of 1,2,3-triazolium ion 2a is calculated to have a pKa of 24.0 ± 0.1. Substitution at N (1) or C...