Results 111 to 120 of about 149,392 (288)

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

Electrolyte Design for Fast‐Charging Lithium‐Based Batteries

Advanced Materials, EarlyView.
A decade of progress in fast‐charging electrolytes for lithium batteries is reviewed. Electrolyte design strategies spanning solvents, salts, additives, and advanced systems, such as localized high‐concentration electrolytes (LHCEs), are summarized. Advanced diagnostic tools for lithium plating and interphase chemistry are discussed, with perspectives ...
Chen Liu, Zehao Cui, Arumugam Manthiram
wiley   +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

Hierarchical Flexible Ceramic Nanofiber Membrane for Simultaneous Membrane Distillation and Photocatalytic Hydrogen Evolution

Advanced Materials, EarlyView.
A hierarchical flexible ceramic nanofiber membrane integrates a La‐stabilized ZrO2 scaffold with superhydrophobic UiO‐66‐NH2/CdS heterojunctions. The gas–liquid–solid interfacial architecture sustains vapor‐selective desalination, visible‐light charge separation, and rapid H2 extraction, enabling simultaneous freshwater production and photocatalytic ...
Pengfei Lin, Xiaochen Lu, Jiawei Sun, Shuai Guo, Xinping He, Chunhai Yi, Zhenyao Wang, Jiaxin Guo, Swee Ching Tan, Alicia Kyoungjin An   +9 more
wiley   +1 more source

KARAKTERISTIK STRUKTUR ELEKTRONIK KOMPLEKS RUTHENIUM DENGAN LIGAND BIPIRIDIN DAN BISPIDIN: STUDI KOMPUTASI KIMIA SEBAGAI FOTOSENSITIZER DALAM DSSC

Dalton
Penelitian ini menginvestigasi serangkaian kompleks ruthenium dengan substitusi ligand bipiridin dan bispidin yang bervariasi, untuk mengevaluasi potensinya sebagai fotosensitizer dalam sel surya tersensitisasi zat warna (DSSC).
Firmansyah Firmansyah, Ahmad Ridhay
doaj   +1 more source

Atomically Precise Ag11 and Ag12 Nanocluster‐Assembled 2D Materials for Memristive and Neuromorphic Functionality

Advanced Materials, EarlyView.
Two‐dimensional Ag11 and Ag12 cluster‐assembled materials (CAMs) are synthesized, offering atomically precise platforms with tunable electronic properties. The resulting materials exhibit robust memristive switching and neuromorphic response, demonstrating their promise for advanced nanoelectronic and memory applications.
Noohul Alam, Towhidur Rahaman, Céline Besnard, Arnulf Rosspeintner, Latevi Max Lawson Daku, Saood Khan, Soumya Jyoti Ray, Thomas Bürgi   +7 more
wiley   +1 more source

Electrolyte Engineering Challenges and Opportunities for Next‐Generation Aqueous Ammonium‐Ion Batteries

Advanced Materials, EarlyView.
Aqueous ammonium‐ion batteries (AAIBs) face a hydrogen‐bond paradox: the HB network enables fast NH4+ transport but triggers water decomposition. This review dissects this dilemma, evaluates multiple electrolyte engineering strategies, and outlines four future directions for next‐generation AAIB design ABSTRACT Aqueous ammonium‐ion batteries (AAIBs ...
Zi‐Hang Huang, Xiaoyu Liu, Shuai Mao, Lingfeng Zhu, Zhijun Wu, Hongge Pan, Tianyi Ma   +6 more
wiley   +1 more source

Decoding Synergistic Pathways in Bimetallic MOFs for Advanced Oxidation Processes

Advanced Materials, EarlyView.
This review presents a unified framework linking metal pairing and framework design with electronic structure, redox cycling, oxidant activation, reactive‐species generation, and catalytic performance across photocatalytic and oxidant‐based BMOF‐AOPs. The resulting design principles guide the development of hydrolytically stable and efficient BMOFs for
Karim El‐Naggar, Huayang Zhang, Shaobin Wang   +2 more
wiley   +1 more source

Energy Component Analysis for Electronically Excited States of Molecules: Why the Lowest Excited State Is Not Always the HOMO/LUMO Transition. [PDF]

J Chem Theory Comput, 2023
Kimber P, Plasser F.
europepmc   +1 more source