Results 271 to 280 of about 4,874,213 (359)

Origin of ¹³C NMR chemical shifts elucidated based on molecular orbital theory: paramagnetic contributions from orbital-to-orbital transitions for the pre-α, α, β, α-X, β-X and ipso-X effects, along with effects from characteristic bonds and groups. [PDF]

RSC Adv
Nakanishi W, Hayashi S, Matsuzaki K.
europepmc   +1 more source

Dynamical Cooperativity of Ligand-Residue Interactions Evaluated with the Fragment Molecular Orbital Method

, 2021
Tanaka S, Tokutomi S, Hatada R.
europepmc   +1 more source

Solar Heating Enhanced Selective Recovery of Metal Ions Through Flowing Electrodes Enabled by Hybrid Carbon Nanostructures

Advanced Functional Materials, EarlyView.
A new electrochemical system based on a microporous hybrid of carbon nanoplatelets and nanotubes to selectively capture Ni2+ from wastewater is constructed. The system temperature rises rapidly when irradiated with sunlight, which enhances the Ni2+ removal rate by 250% and the selectivity by 53%, and the energy consumption is also reduced by 51 ...
Ziquan Wang, Jiaqi Chen, Qiuru Lin, Mingxing Liang, Bo Yang, Yantao Chen, Minjun Kim, Yusuke Yamauchi, Stephen J. Eichhorn, Zhiqun Lin, Magdalena Titirici, Libo Deng   +11 more
wiley   +1 more source

Quantum-Chemical Design of Molecular Quantum-Dot Cellular Automata (QCA): A New Approach from Frontier Molecular Orbitals

, 2011
Ken Tokunaga
openalex   +2 more sources

Exciton Binding Energy Modulation in 2D Perovskites: A Phenomenological Keldysh Framework

Advanced Functional Materials, EarlyView.
The intrinsic screening effects are successfully decoupled from structural distortion by rigorously designing a series of 2D perovskites. This enabled us to demonstrate how the dielectric environment modulates the quasiparticle bandgap and exciton binding energy.
Kitae Kim, Namhee Kwon, Sang Woo Park, Wonsik Kim, Seunghwan Kim, Eunki Yoon, Aelim Ha, Donggyu Lee, Young Yong Kim, Jong‐Cheol Lee, Sungho Lee, Junghan Lee, Kyu Hyoung Lee, Yeonjin Yi, Ki‐Ha Hong, Soohyung Park   +15 more
wiley   +1 more source

Fragment Molecular Orbital Based Interaction Analyses on Complexes Between RBD Variants and ACE2

, 2021
Akisawa K, Hatada R, Okuwaki K, Kitahara S, Tachino Y, Mochizuki Y.   +5 more
europepmc   +1 more source

Melt Grafting of Geometry‐Tailored Voltage Stabilizers for High‐Performance Polypropylene Insulation

Advanced Functional Materials, EarlyView.
A scalable one‐step melt grafting strategy is developed to enhance the dielectric properties of isotactic polypropylene by covalently incorporating thermally stable aromatic voltage stabilizers. This solvent‐free approach improves volume resistivity and DC breakdown strength through deep trap formation and charge localization, offering a sustainable ...
Nazirul Mubin bin Normansah, Taehoon Kwon, Hana Kim, Shin‐Ki Hong, Seung Won Lee, Se Hee Lee, Ik‐Su Kwon, Masahiro Kozako, Minhee Kim, Seunggun Yu   +9 more
wiley   +1 more source

Copper Single‐Atom Decorated Microfibrous Catalysts for Continuous‐Flow Reduction of Nitroarenes

Advanced Functional Materials, EarlyView.
Herein, a Cu‐single‐atom decorated, microfibrous catalyst (Cu1/CMF) is fabricated for chemoselective reduction of nitroarenes, demonstrating a superior processing capacity of 1.92 mmol mgcat−1 h−1 and superior durability (≥ 25 cycles) in a continuous‐flow manner.
Jiahan Zhao, Yingshuang Li, Zhuoyuan Bi, Guanwu Lian, Guokang Chen, Pei Liu, Yuan Meng, Fangrun Jin, Xiaoxu Zhao, Zhonghua Li, Jianyong Feng, Jiangbo Xi, Zhongxin Chen   +12 more
wiley   +1 more source

Electron–Matter Interactions During Electron Beam Nanopatterning

Advanced Functional Materials, EarlyView.
This article reviews the electron–matter interactions important to nanopatterning with electron beam lithography (EBL). Electron–matter interactions, including secondary electron generation routes, polymer radiolysis, and electron beam induced charging, are discussed.
Camila Faccini de Lima, Prathiba Thamizhavel, Taylor J. Woehl   +2 more
wiley   +1 more source

The Effect of Purcell Cavities on the Lifetime of Thermally Activated Delayed Fluorescent Emitters

Advanced Functional Materials, EarlyView.
A pressing challenge to OLED displays and lighting is to balance high efficiency and long operational lifetime in the deep blue spectrum. The Purcell effect can reduce the triplet density and hence the probability for destructive energy‐driven triplet annihilation events that limit the OLED lifetime. Here we study of the Purcell effect on two different
Sritoma Paul, Haonan Zhao, Collin N. Muniz, Mark E. Thompson, Stephen R. Forrest   +4 more
wiley   +1 more source