Results 161 to 170 of about 1,238,882 (296)

Directing Near‐Perfect (001) Orientation in Wafer‐Scale BiOI Thin Films via Halide‐Mediated van der Waals Stacking

Advanced Materials, EarlyView.
Our work introduces a new framework that fundamentally changes how orientation in bismuth oxyhalide systems is approached. Comprehensive experiments, backed by theoretical models, reveal the pivotal role of halide anions to modify the van der Waals stacking energies required to direct orientation. Our method enables the fabrication of near perfect (001)
Gabriel Aygur, Ashakiran Maibam, Hayden Tuohey, Tony Nguyen, Mei Xian Low, Sumeet Walia, Zijun (June) Yong, Ravichandar Babarao, Daniel Gomez, Enrico Della Gaspera, Joel van Embden   +10 more
wiley   +1 more source

Conformational Analysis of Novel Benzene-1,3-Disulfonamide-Based Cycloalkynes Through X-Ray Crystallography, DFT Calculations, and NMR Spectroscopy. [PDF]

Molecules
Kaneda K, Koideya T, Tsuda H, Katakura H, Fukaya H, Yamagishi T.   +5 more
europepmc   +1 more source

Dynamic Electrophoretic Assembly Coupled With Water‐Splitting‐Induced pH Control Enables Precision Ion Sieving Membranes

Advanced Materials, EarlyView.
A green, external‐catalyst‐free route grows defect‐free covalent organic framework membranes directly on ion‐exchange supports using an alternating electric field and in situ‐generated acid. Through a self‐regulating, self‐healing mechanism, the membranes achieve near‐complete, ultra‐fast separation of monovalent ions such as Li+, Na+, and K+, offering
Mohammad Hossein Jandaghian, Petric Marc Ruya, Ipek Ozyurt, Ali Atyabi, Samuel Eyley, Wim Thielemans, Alexander Volodin, Riccardo Alessandri, Xing Yang   +8 more
wiley   +1 more source

Combining DFT Calculations and Clustering Techniques to Screen Organic Monovalent Cations for Applications in Halide Perovskite Solar Cells. [PDF]

ACS Omega
Bueno GC, Ribeiro IC, Ornelas-Cruz I, Prati RC, Lima MP, Da Silva JLF.   +5 more
europepmc   +1 more source

A computational study of supported rhodium catalysts

, 2010
In this work, density functional theory (DFT) was used to obtain microscopic structures of heterogeneous catalysts based on rhodium supported on a metal oxide (-Al2O3). Two different methodologies were used.
Roscioni, Otello Maria
core  

Epitaxially Integrated Electro‐Optic KNbO3 Thin Films on Silicon

Advanced Materials, EarlyView.
We demonstrate the first epitaxial integration of electro‐optic KNbO3 thin films on silicon using suboxide molecular‐beam epitaxy. Combining adsorption‐controlled molecular‐beam epitaxy, advanced characterization, and phase‐field modeling, we demonstrate phase‐pure crystalline films mirroring bulk crystals with robust Pockels response, enabling future ...
Sankalpa Hazra, Tobias Schwaigert, Yingxin Zhu, Aiden Ross, Muhammad Aminul Haque Chowdhury, Shun‐Li Shang, Sameer Singh, Zhiyu Zhang, Zhe Wang, Brynn Brower, Saugata Sarker, Suchismita Sarker, Zi‐Kui Liu, Rama K. Vasudevan, Long‐Qing Chen, Yang Yang, Darrell G. Schlom, Venkatraman Gopalan   +17 more
wiley   +1 more source

CO Adsorption on Pd Nanoparticles: Assignment of Experimental C-O Vibrational Frequencies by DFT Calculations. [PDF]

J Phys Chem C Nanomater Interfaces
Yudanov IV, Laletina SS, Neyman KM.
europepmc   +1 more source

A Cu2S/NiOOH Heterojunction Enables Highly Selective Ammonia‐to‐Nitrite Electrooxidation at Industrially Relevant Current Densities

Advanced Materials, EarlyView.
Cu2S/NiOOH heterojunction enables efficient ammonia electrooxidation coupled with hydrogen evolution. Interfacial electronic modulation of Ni sites promotes selective NH3‐to‐NO2− electrooxidation at high current density. In a membrane electrode assembly, Cu2S/NiOOH maintains over 90% Faradaic efficiency of nitrite at 800 mA cm−2, highlighting its ...
Ke Wang, Hongzhe Anna Xu, Xin Mao, Xuefei Wang, Min Zheng, Chun‐Chuan Kao, Limei Yang, Jiashu Wang, Boming Sun, Shokoofeh Varshooy, Aijun Du, Qi‐Long Zhu, Jian Liu, Zhenguo Huang   +13 more
wiley   +1 more source

DFT Calculations

Raw data supporting the publication submitted to J. Org. Chem. Files Reverse_anomeric_effect: Directory of input files to assess the influence of hyperconjugation, lone pair delocalization, and electrostatic repulsion on the anomeric preferences ...
Nina Habanová, Radek Pohl, Jakub Kaminsky   +2 more
core  

Microgels Enable iPSCs to Assemble, Expand, and Differentiate Into Organoids—From Sizable to High‐Throughput

Advanced Materials, EarlyView.
A chemically defined PEG‐based microgel platform enables scalable, reproducible production of three‐dimensional microgel‐iPSC constructs in multiple sizes. The system is compatible with high‐throughput automation and supports human iPSC expansion and differentiation within a single construct, including directed differentiation into cardiac organoids ...
Laura Klasen, Matthias Mork, Ramin Nasehi, Vasudha Turuvekere Krishnamurthy, Kira Zeevaert, Aaron Babendreyer, Jacopo Di Russo, Wolfgang Wagner, Laura De Laporte   +8 more
wiley   +1 more source