Results 151 to 160 of about 422,052 (292)

Dragon: A multi-GPU orbital-free density functional theory molecular dynamics simulation package for modeling of warm dense matter

, 2023
Deyan Mihaylov, S. X. Hu, Valentin V. Karasiev   +2 more
openalex   +2 more sources

Covalent Organic Frameworks for Photocatalytic CO2 Reduction: Metal Integration Principles, Strategies and Functions

Advanced Functional Materials, EarlyView.
Covalent organic frameworks (COFs) with metals have been recognized as versatile platforms for photocatalytic CO2 reduction (CO2PRR). Herein, an overview of metal integration strategies for COFs is systematically summarized. Regulatory mechanisms and structure–activity relationships between metal integration and COF‐based CO2PRR are emphasized.
Jie He, Minxian Zhang, Jinqiang Zhang, Hongqi Sun, Shaobin Wang, Xiaoguang Duan   +5 more
wiley   +1 more source

Spin–orbit coupled molecular quantum magnetism realized in inorganic solid [PDF]

, 2016
Sang‐Youn Park, Seung-Hwan Do, Kwang‐Yong Choi, Jinhee Kang, Dong‐Jin Jang, Burkhard Schmidt, M. Brando, B.-H. KIM, Daijin Kim, Nicholas P. Butch, Seongsu Lee, Jae‐Hoon Park, Sungdae Ji   +12 more
openalex   +1 more source

High Entropy Wide‐Bandgap Borates with Broadband Luminescence and Large Nonlinear Optical properties

Advanced Functional Materials, EarlyView.
High‐entropy rare‐earth borates exhibit excellent nonlinear optical and broadband luminescence properties arising from multi‐component doping, chemical disorder, increased configurational entropy, and increased lattice and electronic anharmonicity. This formulation enabled us to obtain a large, environmentally stable single crystal with 3X higher laser‐
Saugata Sarker, Yu Wang, Yongwen Sun, Caeli Benyacko, Saeed S.I. Almishal, Tao Zhou, Zhiyu Zhang, Jadupati Nag, Himirkanti Sarkar, Jeffrey Shallenberger, Hemant Yennawar, Yang Yang, Jon‐Paul Maria, Zhiqiang Mao, Venkatraman Gopalan   +14 more
wiley   +1 more source

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

Energy spectrum, exchange interaction, and gate crosstalk in a system with a pair of double quantum dots: A molecular-orbital calculation [PDF]

, 2017
Xu-Chen Yang, Xin Wang
openalex   +1 more source

Interaction analyses of SARS-CoV-2 spike protein based on fragment molecular orbital calculations

, 2021
Kazuki Akisawa, Ryo Hatada, Koji Okuwaki, Yuji Mochizuki, Kaori Fukuzawa, Yuto Komeiji, Shigenori Tanaka   +6 more
openalex   +2 more sources

Facet‐Engineered S‐Scheme Heterostructure With Enhanced Active Sites for Efficient Photocatalytic Degradation of Organic Contaminants

Advanced Functional Materials, EarlyView.
The facet‐engineered ZnO/Zn3In2S6 heterostructure, dominated by {001} plane coupling, exposes abundant unsaturated Zn sites with elongated Zn─O bonds, directing photoexcited charge carriers along an S‐scheme pathway and suppressing recombination. Enhanced interfacial Zn adsorption toward bisphenol A and methylene blue further synergistically promotes ...
Yang Yang, Zisheng Du, Hongyuan Yang, Debabrata Bagchi, Ruotao Yang, Prashanth W. Menezes, Sugang Meng   +6 more
wiley   +1 more source

Congenital Orbital Fibrosis: Molecular Genetic Analysis by Whole-Exome and Mitochondrial Genome Sequencing [PDF]

, 2017
JaeSang Ko, Hyun Joo Lee, Jin‐Sung Lee, Jin Sook Yoon   +3 more
openalex   +1 more source

Localized High‐Concentration Electrolyte with Water‐Miscible Diluent Enables Stable Zinc Deposition and Long‐Life Aqueous Zinc Metal Batteries

Advanced Functional Materials, EarlyView.
A diisopropyl ether (DIPE)‐based, localized, high‐concentration electrolyte is developed to stabilize both electrodes in aqueous zinc batteries. By reducing water activity and promoting anion‐rich zinc‐ion solvation, it builds robust interphases at both the cathode and anode, ensuring uniform deposition, suppressed corrosion, and highly reversible ...
Yuxuan Wu, Ziwei Zhao, Yue Fei, Hao Zhang, Ge Li   +4 more
wiley   +1 more source