Results 51 to 60 of about 71,035 (324)

Interfacial Contact Engineering Enables Giant‐Performance Semiconductor Nanomembrane Optoelectronic Devices

Advanced Functional Materials, EarlyView.
This work investigates modifying interfacial contacts in realizing giant‐performance semiconductor nanomembrane optoelectronics. Strategies, including surface reaction and buffer layer work‐function modulation, are explored to boost the Schottky barrier. An emerging material of YbOx is utilized for near‐ideal Ohmic contact.
Yibo Zhang, Gloria Vytas, Haozhe Wang, Sara Almenabawy, Zheng‐Hong Lu, Nazir P. Kherani   +5 more
wiley   +1 more source

ExoMol line lists XVIII. The high temperature spectrum of VO [PDF]

, 2016
An accurate line list, VOMYT, of spectroscopic transitions is presented for hot VO. The 13 lowest electronic states are considered. Curves and couplings are based on initial {\it ab initio} electronic structure calculations and then tuned using available
McKemmish, Laura K., Tennyson, Jonathan, Yurchenko, Sergei N.   +2 more
core   +2 more sources

Electric Pulse Regulated MXene Based Nanozymes for Integrative Bioelectricity Immuno‐Cancer Therapy

Advanced Functional Materials, EarlyView.
MXenzyme‐mediated bioelectricity cancer therapy (MXenzyme‐BECT) enhances cancer cell death through irreversible depolarization, ion channel disruption, ROS generation, and immunogenic cell death. Computational simulations reveal the electrical mechanisms by which MXenzyme acts on single cells and support to predict treatment parameters. Next‐generation
Sanghee Lee, Seongchan Kim, Eui‐Sang Yu, Sian Lee, Min Jun Ko, Hyojin Lee, Dong‐Hyun Kim   +6 more
wiley   +1 more source

QC-DMRG study of the ionic--neutral curve crossing of LiF

, 2002
We have studied the ionic--neutral curve crossing between the two lowest ^1 Sigma^+ states of LiF in order to demonstrate the efficiency of the quantum chemistry version of the density matrix renormalization group method (QC-DMRG).
Hess, B. A., Legeza, Ö., Röder, J.
core   +1 more source

Exploring Electronic States and Ultrafast Electron Dynamics in AlInP Window Layers: The Role of Surface Reconstruction

Advanced Functional Materials, EarlyView.
This study examines the surface characteristics of AlInP (001), crucial for advanced solar cells and photoelectrochemical devices. Using theoretical modeling and experiments, it identifies how phosphorus‐rich and indium‐rich surfaces create mid‐gap states that pin the Fermi level and influence ultrafast electron dynamics.
Mohammad Amin Zare Pour, Sahar Shekarabi, Isaac Azahel Ruiz Alvarado, Jonathan Diederich, Yuyings Gao, Agnieszka Paszuk, Dominik C. Moritz, Wolfram Jaegermann, Dennis Friedrich, Roel van de Krol, Wolf Gero Schmidt, Thomas Hannappel   +11 more
wiley   +1 more source

The Quantum Chemical Investigation on the Structure-Activity Relationship of a Schiff Base Corrosion Inhibitor

Medžiagotyra, 2023
This study investigated the relationship between the molecular structure and the corrosion inhibition efficiency of three corrosion inhibitors for steel in acidic media using the DFT method.
Hong JU, Di ZHU, Shufa LIU, Hanzhi LI
doaj   +1 more source

Energetics and Dipole Moment of Transition Metal Monoxides by Quantum Monte Carlo

, 2006
The transition metal-oxygen bond appears very prominently throughout chemistry and solid-state physics. Many materials, from biomolecules to ferroelectrics to the components of supernova remnants contain this bond in some form.
Mitas, Lubos, Wagner, Lucas K.
core   +1 more source

Multi‐Pathway Upconversion Emission in Symmetry‐Broken Nanocavities: Broadband Multiresonant Enhancement and Anti‐Correlated Interfacial Sensitivity

Advanced Functional Materials, EarlyView.
Symmetry‐broken plasmonic nanoantenna arrays achieve broadband multiresonant enhancement of second harmonic generation (SHG), third harmonic generation (THG), and upconversion photoluminescence (UCPL), under femtosecond laser excitation across the near‐infrared range (1000–1600 nm).
Elieser Mejia, Yuming Zhao, Meitong Nie, Benjamin Pittelkau, Aditya Garg, Junyeob Song, Wenqi Zhu, Henri Lezec, Amit Agrawal, Wei Zhou   +9 more
wiley   +1 more source

Ab Initio Study on Nano Carrier (RS)-2-(1,2,3,4- tetrahydronaphthalen -1-yl)-4,5-dihydro-1H-imidazol Drug about Substituted Effect in Energy Levels, Dipole moment and Structural Parameters

International Journal of New Chemistry, 2016
Tetryzoline(TH) is an adrenergic agent (vasoconstrictors) and derived from imidazoline. This compound is closely related to naphazoline hydrochloride in its pharmacological action.
Shohreh Nikandish
doaj   +1 more source

Biological Activity of Selected Compounds from Annona muricata Seed as Antibreast Cancer Agents: Theoretical Study

Journal of Chemistry, 2020
Several natural products have been of help to humans, and its effect is noticeable in the medicinal world. Soursop with botanical name Annona muricata L. possesses antidiarrhea, anticold fever, antirheumatism, and antineuralgia properties.
Abel Kolawole Oyebamiji, Gideon Femi Tolufashe, Olubukola Monisola Oyawoye, Temitope A. Oyedepo, Banjo Semire   +4 more
doaj   +1 more source