Results 161 to 170 of about 4,874,213 (359)

Leveraging the Fragment Molecular Orbital Method to Explore the PLK1 Kinase Binding Site and Polo-Box Domain for Potent Small-Molecule Drug Design. [PDF]

Int J Mol Sci, 2023
Jin H, Kim J, Lee O, Kim H, No KT.
europepmc   +1 more source

localized molecular orbitals

, 2014
Citation: 'localized molecular orbitals' in the IUPAC Compendium of Chemical Terminology, 3rd ed.; International Union of Pure and Applied Chemistry; 2006. Online version 3.0.1, 2019. 10.1351/goldbook.LT07066 • License: The IUPAC Gold Book is licensed under Creative Commons Attribution-ShareAlike CC BY-SA 4.0 International for individual terms ...
openaire   +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

Tunable Coordination Number in Non‐Metal‐Introduced Copper Catalysts Enables High‐Performance Electrochemical CO2 Reduction to C2 Products

Advanced Functional Materials, EarlyView.
Copper catalysts introduced with different non‐metallic elements regulating the coordination number of Cu are prepared by magnetron sputtering. Reducing the Cu coordination number enhances C─C coupling and boosts C2+ product selectivity, by lowering the energy barrier for the *CO → *CHO conversion step. The optimized Si‐doped Cu catalyst achieves a C2+
Xiaoye Du, Bo Gao, Yixuan Yang, Young In Jo, Dan Qian, Chunhui Xiao, Shujiang Ding, Zhongxiao Song, Ki Tae Nam   +8 more
wiley   +1 more source

AB Initio Molecular Orbital Calculation of the Vibrational Frequencies of XY 4 - n Anions [PDF]

, 1986
Larry A. Curtiss
openalex   +1 more source

Self‐consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets

, 1984
M. Frisch, J. Pople, J. Binkley
semanticscholar   +1 more source

Synthesis and Electronic Structure of the Fractionally Occupied Double Perovskite EuTa2O6 with Ordered Europium Vacancies

Advanced Functional Materials, EarlyView.
Two‐dimensional electronic states are the foundation of modern semiconductor technology. Here, we report molecular‐beam epitaxy growth of fractional double perovskite, EuTa2O6. Reciprocal space mapping and transmission electron microscopy confirm a layered ordering of A‐site cations.
Tobias Schwaigert, Ali Barooni, Benjamin Gregory, Paul Malinowski, Anirudh Tenneti, Sonia Hasko, Brenan Palazzolo, Jeffrey W Hodgson, Brendan Faeth, Patrick M. Woodward, Kyle M. Shen, Andrej Singer, Maryam Ghazisaeidi, Salva Salmani‐Rezaie, Darrell G. Schlom, Kaveh Ahadi   +15 more
wiley   +1 more source

Self‐consistent molecular orbital methods. XXIII. A polarization‐type basis set for second‐row elements

, 1982
M. Francl, W. Pietro, W. Hehre, J. Binkley, M. Gordon, D. Defrees, J. Pople   +6 more
semanticscholar   +1 more source

A Wide Band Gap Polymer with a Deep Highest Occupied Molecular Orbital Level Enables 14.2% Efficiency in Polymer Solar Cells.

Journal of the American Chemical Society, 2018
Sunsun Li, L. Ye, Wenchao Zhao, Hongping Yan, Bei Yang, Delong Liu, Wanning Li, H. Ade, Jianhui Hou   +8 more
semanticscholar   +1 more source

Emerging 2D Materials and Their Hybrid Nanostructures for Label‐Free Optical Biosensing: Recent Progress and Outlook

Advanced Functional Materials, EarlyView.
This review highlights recent advances in label‐free optical biosensors based on 2D materials and rationally designed mixed‐dimensional nanohybrids, emphasizing their synergistic effects and novel functionalities. It also discusses multifunctional sensing platforms and the integration of machine learning for intelligent data analysis.
Xinyi Li, Yonghao Fu, Yuehe Lin, Dan Du
wiley   +1 more source