Results 151 to 160 of about 1,180,755 (291)

Phase Boundary Engineering of Co2P‐CoP Branched Nanoparticles Enhances Cobalt Oxidation for Oxygen Evolution Electrocatalysis

Advanced Materials, EarlyView.
Phase boundaries between Co2P and CoP are constructed through a controlled transformation of Co to Co2P‐CoP branched nanoparticles. The polycrystalline mixed‐phase Co2P‐CoP branches are enriched with phase boundaries that stabilize Co active sites for OER. This work highlights phase boundary engineering as a powerful approach to tailor active sites and
Zeno R. Ramadhan, Soshan Cheong, Sankhadip Saha, Qinyu Li, Xiaoran Zheng, Samuel V. Somerville, Agus R. Poerwoprajitno, Priyank V. Kumar, Liming Dai, J. Justin Gooding, Richard D. Tilley   +10 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

Investigation of spectroscopic studies and DFT calculations on

, 2019
2,4-Bis(4-methoxyphenyl)-1,3,2,4-dithiadiphosphetane-2,4-disulfide (Lawesson?s reagent: LR) was reacted with 1,2:5,6-di-O-cyclohexylidene-?-D-glucofuranose and 1,2:5,6-di-O-isopropylidene-?-D-glucofuranose in toluene and gave rise to crude dithiophosphonic acids.
Solak, S, Kiraz, A?, Karakus, M
openaire  

When Poor Exciton Dissociation Limits Photocurrents in Organic Solar Cells: Why Low Offset Non‐Fullerene Acceptor Blends Can't Be Efficient

Advanced Materials, EarlyView.
The energetic offset between the donor and the acceptor components in organic photoactive layers is central to the tradeoff between photovoltage and photocurrent losses. This Perspective covers the most important issues surrounding this topic in non‐fullerene acceptor blends, from the difficulty of accurately determining state energies and driving ...
Dieter Neher, Manasi Pranav
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

Thermodynamic and Kinetic Stability of Anthocyanidin: DFT and TD-DFT Calculation

INTERNATIONAL JOURNAL OF ADVANCED SCIENTIFIC AND TECHNICAL RESEARCH, 2018
Asmaa B. El-Meligy, Ahmed M. El-Nahas, Ahmed H. Mangood, Kumi Yoshida, Nobuaki Koga   +4 more
openaire   +1 more source

Organic Materials of Tomorrow: Horizons of Artificial Intelligence

Advanced Materials, EarlyView.
This review examines machine learning techniques accelerating the discovery of organic semiconductors by linking molecular structure to properties. Key methods include graph neural networks, generative models, and active learning. Applications to organic photovoltaics demonstrate practical impact.
Harold Mena, J. Terence Blaskovits, Kun‐Han Lin, Denis Andrienko   +3 more
wiley   +1 more source

Straightforward Synthesis, Spectroscopic Characterizations, Molecular Docking, Molecular Dynamics Simulations, and Comprehensive DFT Calculations of Novel Tetrazole 1,5 and 2,5-Disubstituted Tetrazole Scaffolds. [PDF]

ChemistryOpen
Sghyar R, Chelouan A, Ibrahimi BE, Blacque O, Mathada BS, Karunakar P, Moussaoui O, Lahyaoui M, Mague JT, Aghmiz A, El-Gendy M, Hefnawy M, Sebbar NK.   +12 more
europepmc   +1 more source

Phase Engineering of Atomically Precise Nanoclusters (APNCs) of Gold and Beyond

Advanced Materials, EarlyView.
Engineering the structural phase of materials is of paramount importance for both fundamental research and practical applications. In this Review, we summarize the recent progress in controlling the phases of atomically precise nanoclusters (APNCs) of gold, silver and copper, as well as bimetallic systems. The phase‐enabled material properties of APNCs
Yitong Wang, Avirup Sardar, Weijie Ji, Zhongyu Liu, Rongchao Jin   +4 more
wiley   +1 more source

DFT calculations do not explain enantiospecific NMR responses in cross polarization. [PDF]

Nat Commun
Ketzel AF, Schattenberg CJ, Chevelkov V, Lange A, Sun H.   +4 more
europepmc   +1 more source