Results 181 to 190 of about 1,053,365 (324)

Atomic-Scale Insights into Phosphorene-Ionic Liquid Interface with Ab Initio Molecular Dynamics. [PDF]

ACS Phys Chem Au
da Silva DAC, Colherinhas G, Fileti EE.
europepmc   +1 more source

Ab‐initio simulations of materials using VASP: Density‐functional theory and beyond

Journal of Computational Chemistry, 2008
J. Hafner
semanticscholar   +1 more source

ab initio calculations

, 2019
Citation: 'ab initio calculations' 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.AT06946 • 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

Engineering Bilayer Tandem Catalysts on Si‐Based Photocathodes for High‐performance CO2 Reduction to Produce Methane

Advanced Materials, EarlyView.
A Cu/Ag‐Cu bilayer tandem catalyst is designed for a pyramid‐structured p‐Si photocathode, creating multiple and functionally distinct interfaces tailored to specific reaction steps and intermediate stabilization. This Cu/Ag‐Cu‐decorated p‐Si photocathode exhibits both high photocurrent and good selectivity for photoelectrochemical CO2 reduction to CH4.
Hao Wu, Shenghe Si, Haitao Wang, Changlai Wang, Rongchi Dai, Jianuo Li, Shohei Fukaya, Zhenhua Pan, Yujie Xiong, Noritaka Usami, Koyo Norinaga, Yasuyoshi Kurokawa, Suchada Sirisomboonchai, Dong Liu, Qian Wang   +14 more
wiley   +1 more source

Integrated Lead/Iodine Management for Sustainable Perovskite Solar Modules

Advanced Materials, EarlyView.
Perovskite solar modules face environmental risks from lead and iodine leakage. A dual‐function adsorbent—porphyrin‐modified whitlockite nanocomposites—effectively captures iodine and Pb2+, even under severe damage. Combined with a semi‐closed recycling process, it recovers 96.9% high‐purity PbI2 and reduces residual Pb2+ to <10 ppb, offering an ...
Guo‐Bin Xiao, Niansheng Xu, Zhen‐Yang Suo, Sibei Mai, Dandan Hu, Feng Gao, Jing Cao   +6 more
wiley   +1 more source

Ab Initio Calculations of Spin Waves: A Review of Theoretical Approaches and Applications. [PDF]

Materials (Basel)
Neugum M, Schindlmayr A.
europepmc   +1 more source

DNA Origami‐Templated Aptamer Chiral Structures Realize Cellular Enantioselectivity

Advanced Materials, EarlyView.
Aptamers displayed on tubular DNA origami nanostructures in defined chiral orientations (left‐ or right‐handed) exhibit enantioselective interactions with cell surface target proteins. While the right‐handed configuration supports only transient binding, the left handedness energetically favors protein dimerization and promotes subsequent ...
Tingjie Song, Abhisek Dwivedy, Dhanush Gandavadi, Gayatri Chandran, Yiquan An, Mengxi Zheng, Xiaojing Wang, Lifeng Zhou, Yang Zhao, Xing Wang   +9 more
wiley   +1 more source

Reuniting crystallography with real space: Ab initio structure elucidation with 4D-STEM. [PDF]

Proc Natl Acad Sci U S A
Saha A, Pattison AJ, Bustillo KC, Mittan-Moreau DW, Brewster AS, Zhang J, Ercius P.   +6 more
europepmc   +1 more source

Self‐Assembled Monolayers in p–i–n Perovskite Solar Cells: Molecular Design, Interfacial Engineering, and Machine Learning–Accelerated Material Discovery

Advanced Materials, EarlyView.
This review highlights the role of self‐assembled monolayers (SAMs) in perovskite solar cells, covering molecular engineering, multifunctional interface regulation, machine learning (ML) accelerated discovery, advanced device architectures, and pathways toward scalable fabrication and commercialization for high‐efficiency and stable single‐junction and
Asmat Ullah, Ying Luo, Stefaan De Wolf
wiley   +1 more source

Correction to "Ab Initio Design of Molecular Qubits with Electric Field Control". [PDF]

J Am Chem Soc
Morrillo WT, Cumming HIJ, Mattioni A, Staab JK, Chilton NF.   +4 more
europepmc   +1 more source