Results 121 to 130 of about 422,052 (292)

Chemical Insight Into the Influenza A Virus Hemagglutinin Binding to the Sialoside Revealed by the Fragment Molecular Orbital Method [PDF]

, 2012
Toshihiko Sawada
openalex   +1 more source

Chiral Nanohoops as an Efficient Spin Polarization System

Advanced Functional Materials, EarlyView.
Chiral conjugated nanohoops with a central dibenzopentalene unit exhibit 90% spin polarization at low voltage and high conductivity. These properties make them ideal components in molecular spintronics applications. Abstract A central challenge in molecular spintronics is to achieve a high spin polarization at low operating voltages and ambient ...
Anu Gupta, Philipp Seitz, Mathias Hermann, Birgit Esser, Ron Naaman   +4 more
wiley   +1 more source

Charge Transport in Ternary Charge‐Transfer Solid Solution Single Crystals

Advanced Functional Materials, EarlyView.
This study deconvolutes the roles of indirect (superexchange) and direct electronic coupling on charge transport in single crystals of an organic charge‐transfer molecular semiconductor (OSC). This model system elegantly demonstrates that structural defects introduced by chemical dopants play a significant role in the electronic performance ...
Jonathan C. Novak, Manikanta Makala, Edith L. MacKenzie, Veaceslav Coropceanu, Kimberly Agosto, Abigail A. Moravek, Oana D. Jurchescu, Ren A. Wiscons   +7 more
wiley   +1 more source

Intrabandgap States Engineering in Functionalized Nanodiamond to Generate Solvated Electrons for Photocatalysis Under Solar Illumination

Advanced Functional Materials, EarlyView.
The negative electron affinity of diamond allows to emit highly reductive electrons. By introducing intra‐bandgap states and an optimized electron transfer mechanism by surface functionalization with Ru(bpy)3, the formation of solvated electrons is achieved upon solar irradiation.
Benjamin Kiendl, Arsène Chemin, Adam H. Day, Rocio B. Rodriguez, Sneha Choudhury, Franziska Buchner, Kaan Atak, Christoph Merschjann, Emina Hadzifejzovic, Tim D. W. Claridge, Karin Larsson, Amélie Venerosy, Mailis M. Lounasvuori, Natalia Zabarska, Boyan Iliev, Thomas J. S. Schubert, Hugues A. Girard, Jean‐Charles Arnault, John S. Foord, Tristan Petit, Anke Krueger   +20 more
wiley   +1 more source

Engineering PtFe/LiO2 Frontier Orbital Interaction in Li–O2 Batteries

Nano-Micro Letters
Highlights PtFe catalyst was rationally designed based on frontier molecular orbital theory to investigate orbital-level interactions for enhanced oxygen evolution reaction activity in Li–O2 batteries.
Yin Zhou, Kun Yin, Tian Zhang, Dongyu Feng, Jiapei Li, Anquan Zhu, Dewu Lin, Pan Xue, Yu Liu, Yongyu Liu, Kai Liu, Kunlun Liu, Chuhao Luan, Huawei Yang, Hou Chen, Yagang Yao, Guo Hong   +16 more
doaj   +1 more source

Single crystal analysis and DFT studies of the novel hybrid material-based on 2-hydroxypyridine and selenic acid

Results in Chemistry
A novel hybrid material based on 2-hydroxypyridine and selenic acid, abbreviated as [(2-OH-pyH+)]2SeO4, has been synthesized using a slow evaporation method.
R. Bhavani, N. Kanagathara, M.K. Marchewka, J. Janczak, K. Senthilkumar, Mohammad Azam   +5 more
doaj   +1 more source

Chemical bonds from through-bridge orbital communications in prototype molecular systems [PDF]

, 2010
Roman F. Nalewajski
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Self‐Refreshing Bi‐Based Active Sites for Efficient and Durable Electrochemical CO2 Reduction

Advanced Functional Materials, EarlyView.
A self‐refreshing Bi‐based catalyst is developed through the fabrication of a novel basic bismuth nitrate pre‐catalyst, which exhibits differential active sites of Bi2O2CO3 at low potentials and metallic Bi phases at high potentials, self‐repairing capability, and thus wide‐potential‐window efficiency and ultralong durability toward electrochemical CO2
Yuxuan Xiao, Xiaoling Lai, Jinxian Feng, Ziwen Feng, Wendi Zhang, Lun Li, Weng Fai IP, Hui Pan   +7 more
wiley   +1 more source

Molecular orbital study of the reactivity of active alkyl groups of pyridine and pyrimidine derivatives.

, 1982
Yoshinobu Goto, Tokihiro Niiya, N. HONJO, Takao Sakamoto, Hiroshi Yoshizawa, Hiroshi Yamanaka, Tanekazu Kubota   +6 more
openalex   +2 more sources

Nuclear magnetic resonance and molecular orbital studies of the conformational preferences of the fluoromethyl group in some benzylfluoride derivatives [PDF]

, 1976
Ted Schaefer, J. Brian Rowbotham, William J. E. Parr, Kirk Marat, Alexander F. Janzen   +4 more
openalex   +1 more source