Results 111 to 120 of about 115,198 (295)

Large‐Scale Determination of Frontier Orbital Energies of Disordered Small‐Molecule Organic Semiconductors Using Exciplex Emission Spectra

Advanced Materials, EarlyView.
ABSTRACT Accurately knowing the frontier orbital energies of the structurally disordered small‐molecule organic semiconductors that are used in optoelectronic devices such as organic light‐emitting diodes is required to rationally improve their performance. Here, we show that these energies can be deduced with a large accuracy from the peak energies of
Christian B. McDonald, Hiroki Tomita, Giacomo Cotelli, Louka L. Brüll, Nanno G. de Rooij, Lucas R.L. Norg, Milo Clément, Reinder Coehoorn   +7 more
wiley   +1 more source

A DFT Study on the Radical Structures and HOMO-LUMO Analysis of Azathioprine

Erzincan Üniversitesi Fen Bilimleri Enstitüsü Dergisi, 2019
Azathioprine (Imuran) is used for to treat of numerous debilitating skin diseases. Azathioprine is an immunosuppressive antimetabolite used to prevent the body from rejecting a transplanted kidney. By means of EPR spectroscopy, this compound was studied experimentally before. But experimental searchers were only able to determine g value.
KARAKAŞ SARIKAYA, Ebru, DERELİ, Ömer
openaire   +3 more sources

Surface‐Functionalized LLZO‐Incorporated Multilayer Composite Solid Electrolytes for Dendrite Suppression and Efficient Ionic Conduction in Lithium–Metal Batteries

Advanced Materials, EarlyView.
A soft–hard tri‐layer composite electrolyte that couples fast Li+ transport with reinforced interfacial stability to enable high‐conductivity, mechanically robust, dendrite‐free lithium‐metal batteries. ABSTRACT The development of solid polymer electrolytes is central to safe, high‐energy lithium‐metal batteries (LMBs); however, persistent challenges ...
Fazal Ur Rehman, Minhong Woo, Hyesoo Choi, Jihwan Kim, Yujin Kim, Sanghee Park, Serim Ahn, Jinsub Lim, Minyoung Kim, Mincheol Chang   +9 more
wiley   +1 more source

An Ion‐Based Strategy Toward Synergistic Surface Functionalization Combining the Osteogenic Properties and NIR‐Mediated Antibacterial Activity of PEEK

Advanced Materials, EarlyView.
A multifunctional bioactive PEEK‐based implant (Mn@p/MBG‐SPEEK) is engineered to combat implant‐associated infections while promoting osteogenesis. The hybrid surface activates PI3K/Akt/mTOR and AP‐1 signaling pathways for osteogenic differentiation, while Mn coordination induces electronic coupling that narrows the HOMO‐LUMO energy gap and enhances ...
Zhiyan Xu, Ondřej Adam, Marek Doubrava, Ana M. Beltrán, Ivo Dlouhý, Xin Liu, Baiyan Sui, Aldo R. Boccaccini   +7 more
wiley   +1 more source

Machine Learning Methods to Predict Density Functional Theory B3LYP Energies of HOMO and LUMO Orbitals [PDF]

, 2016
Machine learning algorithms were explored for the fast estimation of HOMO and LUMO orbital energies calculated by DFT B3LYP, on the basis of molecular descriptors exclusively based on connectivity.
Qingyou Zhang (599747), Diogo A. R. S. Latino (523119), Joao Aires-de-Sousa (1925989), Chengcheng Wu (1666816), Kaixia Xiao (3608270), Florbela Pereira (1926001)   +5 more
core   +1 more source

Bond Phase Determination of HOMO/LUMO and ‘Ethylene’ in Benzenoid Hydrocarbons

Zeitschrift für Naturforschung A, 2002
Classical valence theory suggests the existence of strongly localized bonds (double bonds), i.e., of ethylene-like molecules, in benzenoid hydrocarbons (molecular graphs Bs); such an ‘ethylene’ is an edge in a hexagon that contacts with three hexagon faces in B. The phase of a bond is defined as the sign either plus for bonding or minus for antibonding.
Tetsuo Morikawa, Susumu Narita, Tai-ichi Shibuyaa   +2 more
openaire   +1 more source

Decoupling Activation and Preservation: Architectural Design Principles of Organic Frameworks for Selective Photocatalytic Methane Oxidation

Advanced Materials, EarlyView.
Selective methane (CH4) photooxidation emerges from architectural decoupling of activation and preservation. Programmable organic semiconductor frameworks spatially organize oxidative flux and intermediate residence, separating reaction zones from product domains to synchronize activation strength with stabilization and establish a selective oxidation ...
Minxian Zhang, Jie He, Jinqiang Zhang, Hongqi Sun, Shaobin Wang, Xiaoguang Duan   +5 more
wiley   +1 more source

Fluorinated Deep Eutectic Gel Electrolytes with Simultaneously Enhanced Mechanical Strength and Ionic Conductivity for Solid‐State Lithium Metal Batteries

Advanced Materials, EarlyView.
The synergistic integration of rigid polyacrylamide (PAM) and flexible poly(N,N‐dimethylacrylamide) (PDMA) phases offers exceptional toughness to suppress lithium dendrites, simultaneously enhancing mechanical strength and ionic conductivity. ABSTRACT Gel polymer electrolytes for lithium‐metal batteries face an inherent trade‐off between mechanical ...
Hao Long, Yuhao Liang, Ting He, Xueming Chen, Zimo Huang, Hao Chen, Shanqing Zhang   +6 more
wiley   +1 more source

Plots of HOMO and LUMO of most active compound 1 along with potent hits KM09155, HTS00581, HTS05891 and Compound1192. [PDF]

, 2013
Plots of HOMO and LUMO of most active compound 1 along with potent hits KM09155, HTS00581, HTS05891 and Compound1192.
Songmi Kim (131671), Venkatesh Arulalapperumal (117278), Mahreen Arooj (286338), Sugunadevi Sakkiah (286337), Keun Woo Lee (117280)   +4 more
core   +1 more source

Quantum Chemical Study of Some Benzimidazole and its Derivatives as Corrosion Inhibitors of Steel in HCl Solution

International Journal of Electrochemical Science, 2014
The relationships between corrosion inhibition performance of three kinds of benzimidazole inhibitors compounds and their molecular electronic properties have been investigated using quantum chemistry method.
Shuangkou Chen, Bai He, Yuanzhi Liu, Yue Wang, Jianfang Zhu   +4 more
doaj   +1 more source