Article
Chemistry, Physical
Raveendra Melavanki, G. Muddapur, H. T. Srinivasa, S. S. Honnanagoudar, N. R. Patil
Summary: This article investigates the solvation, rotational dynamics, and photophysics of diketone derivatives in alcohols and alkanes at room temperature using fluorescence techniques and steady-state methods. The study shows a linear relationship between solvent viscosity and rotational times, as well as significant differences in dipole moments between excited and ground states. The outcomes are analyzed using hydrodynamic theory, solvatochromic shift, and quantum chemical techniques.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Applied
Ehsan Shakerzadeh
Summary: The study investigated the interaction between chemotherapy medication melphalan and all-boron fullerenes, revealing that these encapsulated fullerenes have a stronger adsorption capacity for the drug compared to bare fullerenes. The results suggest that Na@B-40 and Ca@B-40 systems could be promising candidates for drug delivery due to their strong adsorption energies and solubility in polar medium, potentially advancing new findings in nanomedicine.
APPLIED ORGANOMETALLIC CHEMISTRY
(2021)
Article
Chemistry, Physical
Ehsan Shakerzadeh
Summary: The interaction between 5-fluorouracil anticancer drug and bare or M-encapsulated all-boron B-40 fullerenes was investigated using density functional theory calculations. The results show significant interaction between the drug and fullerenes, affecting the electronic structure and providing a chemical signal for drug adsorption. Encapsulated B-40 exhibited higher adsorption energy and dipole moments, making them promising candidates for drug delivery.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Materials Science, Multidisciplinary
Dong Hyun Lee, Taehyun Park, Taeho Jeong, Youngkyun Jung, Junghee Park, Nackyong Joo, Uiyeon Won, Hocheon Yoo
Summary: This paper presents an n-type doping method for MoS2 field-effect transistors (FETs) using a poly (vinylidene fluoride-cotrifluoroethylene) (P (VDF-TrFE)) and polar polymer. The doped MoS2 FET achieved improved field effect mobility, negative shift in threshold voltage, and high on-current compared to the pristine MoS2 FET, under optimal doping conditions.
FRONTIERS IN MATERIALS
(2023)
Article
Chemistry, Physical
Jingyun Cheng, Zhulin Niu, Zhipeng Zhao, Xiangdong Pei, Shuo Zhang, Hongqiang Wang, Dan Li, Zaiping Guo
Summary: Constructing hierarchical structures with heterointerfaces, such as MoS2@ZnIn2S4 nanorods, is an effective strategy for improving the electrochemical performance of sodium-ion battery anodes. The study reveals the formation of two different heterointerfaces between MoS2 and ZnIn2S4, which generate built-in electric fields and enhance electron transfer. The hierarchical nanorods composed of nanosheets provide abundant storage sites and facilitate multidirectional ion migration, accommodating the volume change.
ADVANCED ENERGY MATERIALS
(2023)
Article
Computer Science, Information Systems
Sojin Jeong, Sangwoo Han, Ho-Jun Lee, Deokjoon Eom, Gisu Youm, Yejoo Choi, Seungjun Moon, Kyungjin Ahn, Jinju Oh, Changhwan Shin
Summary: By optimizing the Ag/HfO2-based TS device and inserting a Ti injection barrier layer, a stable and optimized performance for the 2D atomic-threshold-switching field-effect transistor (ATS-FET) was achieved.
Article
Chemistry, Physical
Shahid Husain, Nupur Pandey, Nisha Fatma, Sanjay Pant, Mohan Singh Mehata
Summary: The effect of solvents on the absorption and fluorescence spectra of 3,5-diaminobenzoic acid was investigated. It was found that the polarity and hydrogen bonding ability of solvents can modify its spectral characteristics. The solvent acidity and dipolarity were shown to influence the absorption and fluorescence spectra. The preferential solvation concept was used to explain the spectral variations in different solvents.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Biochemistry & Molecular Biology
Magdalena Wlodarska, Beata Mossety-Leszczak
Summary: Theoretical studies were conducted on three epoxy compounds with different mesogenic cores, investigating their molecular structure and electric charge distribution and comparing them to analogous materials with non-polar chains. The results provide insights into the electronic properties of liquid crystal phases and polymer networks, as well as the influence of molecular alignment in electric fields.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2021)
Article
Optics
Weichao Jiang, Lu Liu, Jinping Xu
Summary: To improve the optoelectronic properties of two-dimensional molybdenum disulfide (MoS2), a negative-capacitance (NC) MoS2 phototransistor was fabricated using Hf0.5Zr0.5O2 (HZO) as a ferroelectric layer. The transistor exhibited a low subthreshold swing (SS) and an ultrahigh detectivity. After sulfur (S) treatment on MoS2, the transistor showed a lower SS, higher detectivity, and faster response time. These findings suggest that defect engineering on MoS2 and the NC effect from the ferroelectric thin film can effectively enhance the optoelectronic performance of two-dimensional materials.
Article
Nanoscience & Nanotechnology
Juliana F. S. Haddad, Sergio R. Tavares, Sandra S. X. Chiaro, Wladmir F. Souza, Alexandre A. Leitao
Summary: This study investigates the potential applications of MoS2 nanotubes in hydrorefining processes through density functional theory calculations and force-field-based molecular dynamics simulations. The results demonstrate that organic sulfur molecules can enter the nanotube channel and chemisorb on the sulfur vacancies.
ACS APPLIED NANO MATERIALS
(2022)
Article
Chemistry, Organic
Pablo Labra-Vazquez, Maria E. Ochoa, Luis A. Alfonso-Herrera, Marco A. Vera, Norberto Farfan, Rosa Santillan
Summary: A set of Steroidal Molecular Rotors (SMRs) were successfully synthesized and characterized, and it was found that using stators with lower dipole moment can lower the rotational activation energy. Results from solid-state NMR revealed that one of the compounds indeed exhibits fast rotational motion within a crowded crystallographic environment.
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Melanie Brouillard, Nicolas Bercu, Ute Zschieschang, Olivier Simonetti, Rakesh Mittapalli, Hagen Klauk, Louis Giraudet
Summary: A method based on Kelvin probe force microscopy (KPFM) is proposed to estimate the lateral resolution of surface potential profile measurements on operating electronic devices. The method involves measuring the electric potential profile of two metallic electrodes separated by a nano-gap and using a calibration sample to measure the system impulse response. The method is then applied to measure the resolution of conductive AFM probes at different tip-to-sample heights. The results show that the method can be extended to other KPFM modes and can also be used to monitor the degradation of the tip quality during long measurement campaigns.
NANOSCALE ADVANCES
(2022)
Article
Chemistry, Multidisciplinary
Rongxiang He, Aifeng Lv, Xingyu Jiang, Chang Cai, Yazhou Wang, Wan Yue, Lizhen Huang, Xue-Bo Yin, Lifeng Chi
Summary: To improve the ionic transport property of hydrophobic conjugated polymers used in organic electrochemical transistors (OECTs), hydrophilic side chains are often grafted onto the polymers. However, this modification decreases the charge transport ability. In this study, an ionic gel interfacial layer composed of gel matrix and ionic liquids is applied to enhance the ionic transport while maintaining the charge transport ability of the polymers. The proposed strategy enables the realization of OECTs with hydrophobic conjugated polymers and achieves high performance through tunable variations in the types and ratios of ionic gels.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Physics, Applied
Yao Li, Peijian Chen, Hao Liu, Juan Peng, Ning Luo
Summary: The study investigates the buckling behavior of single-layer molybdenum disulfide (SLMoS2) sheets on silica substrate through theoretical modeling and molecular dynamics simulation, revealing that the critical strain increases significantly when the sheets are supported by the substrate. The evolution of SLMoS2 sheets on substrates with grooves depends on the groove height and width, with the periodic surface microstructure directly impacting the critical strain. These findings should aid in the design of MoS2-based flexible electronic devices.
JOURNAL OF APPLIED PHYSICS
(2021)
Article
Chemistry, Physical
Ehsan Shakerzadeh
Summary: Density functional theory calculations reveal significant interaction between Nedaplatin anticancer drug and both bare and encapsulated boron B-40 fullerenes, affecting the electronic structure of the fullerenes and allowing efficient drug adsorption. Encapsulated B-40 with Li and Na show stronger adsorption for NedaPt molecules, making them promising candidates for drug delivery. This research could potentially advance nanomedicine applications.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2021)