Results 281 to 290 of about 66,179 (347)

Tuning the LUMO Energy of an Organic Interphase to Stabilize Lithium Metal Batteries

ACS Energy Letters, 2019
Interfacial stability is considered as a priority in high-energy lithium metal batteries (LMBs), stemming from the extremely low electrochemical potential of Li metal and its intrinsic high reactivity.
Weidong Zhang, Shuo-Qing Zhang, Lei Fan
exaly   +2 more sources

HOMO-LUMO energy splitting in polycyclic aromatic hydrocarbons and their derivatives

Proceedings of the Combustion Institute, 2019
The HOMO-LUMO gap of polycyclic aromatic hydrocarbons (PAHs) with and without functional group substitutions was computed using the B3LYP methods with the 6-311 + + G(d,p) basis set.
Dongping Chen, Hai Wang
exaly   +2 more sources

Low‐LUMO Pyrene‐Fused Azaacenes

Chemistry - A European Journal, 2014
AbstractA series of pyrene‐fused azaacenes with four and six linearly fused rings that possess LUMO levels between −3.7 and −4.3 eV is reported. These LUMO values are remarkably lower than those typically observed for pyrene‐fused azaacenes, even for systems with sixteen linearly fused rings, and are comparable to those observed for state‐of‐the‐art n ...
Sandeep More, Aurelio Mateo-Alonso
exaly   +4 more sources

Lumos

Proceedings of the ACM on Interactive, Mobile, Wearable and Ubiquitous Technologies, 2022
Spectroscopy, the study of the interaction between electromagnetic radiation and matter, is a vital technique in many disciplines. This technique is limited to lab settings, and, as such, sensing is isolated and infrequent. Thus, it can only provide a brief snapshot of the monitored parameter.
Amanda Watson, Claire Kendell, Anush Lingamoorthy, Insup Lee, James Weimer   +4 more
openaire   +1 more source

LUMO-Mediated Se and HOMO-Mediated Te Nanozymes for Selective Redox Biocatalysis.

Nano letters (Print), 2023
Selenium (Se) and tellurium (Te) nanomaterials with novel chain-like structures have attracted widespread interest owing to their intriguing properties.
Kaijin Liu, Jiaxue Niu, Ling Liu, Fangzhen Tian, H. Nie, Xiaoyu Liu, Ke Chen, Ruoli Zhao, Si Sun, Menglu Jiao, Maoye Tian, Xinyu Sun, Lanfei Niu, Xinyi Sun, Hao Wang, Wei Long, Liefeng Feng, Xiaoyu Mu, Xiaodong Zhang   +18 more
semanticscholar   +1 more source

Computational evaluation on molecular structure (Monomer, Dimer), RDG, ELF, electronic (HOMO-LUMO, MEP) properties, and spectroscopic profiling of 8-Quinolinesulfonamide with molecular docking studies

Computational and Theoretical Chemistry, 2021
In the present study, structural, wavefunctional, electronic and charge transfer properties of 8-Quinolinesulfonamide are investigated by making the use of DFT tools Gaussian 16 W, and Gauss View 6.
A. FazilathBasha, F. Khan, S. Muthu, M. Raja   +3 more
semanticscholar   +1 more source

DFT, NBO, HOMO-LUMO, NCI, stability, Fukui function and hole – Electron analyses of tolcapone

, 2021
Parkinson’s disease is a neurodegenerative disorder that damages the nervous system. The treatment of this disease is carried using tolcapone as a drug combination with Levodopa.
Antony Danish Isravel, Jebasingh Kores Jeyaraj, Sasitha Thangasamy, W. John   +3 more
semanticscholar   +1 more source

Engineering a Small HOMO–LUMO Gap and Intramolecular C−H Borylation by Diborene/Anthracene Orbital Intercalation

Angewandte Chemie - International Edition, 2017
Sunewang R Wang, Merle Arrowsmith, Holger Braunschweig   +2 more
exaly   +3 more sources

How accurate are energies of HOMO and LUMO levels in small-molecule organic semiconductors determined from cyclic voltammetry or optical spectroscopy?

Synthetic Metals, 2018
Juliusz Sworakowski
exaly   +2 more sources

An insight to HOMO LUMO aspects in corrosion applications

Canadian metallurgical quarterly, 2022
Quantum chemical simulations have been utilised to foresee the corrosion inhibitive possibilities of new compounds and investigate their metal's surface activity methods.
H. S. Sujatha, M. Lavanya
semanticscholar   +1 more source