Results 141 to 150 of about 1,238,882 (296)

Spectral Calculations with DFT

, 2018
Ataf Ali Altaf, Samia Kausar, Amin Badshah   +2 more
openaire   +2 more sources

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

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

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

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

The challenges of direct Claisen-Schmidt condensation in the synthesis of polyhydroxylated bischalcones: experimental results supported by DFT calculations. [PDF]

Beilstein J Org Chem
Pereira R, Nolasco MM, Silva VLM, Fernandes E.   +3 more
europepmc   +1 more source

Interface control, DFT calculation

Test of different interfaces, comparison with DFT ...
openaire   +1 more source

Trions as Fundamental Species in Chemically Doped Polymer Semiconductors

Advanced Materials, EarlyView.
This work shows that exciton–charge carrier coupling in doped polymer semiconductors gives rise to multi‐particle states, including trions—quasiparticles consisting of two holes and one electron under p‐doping—and bound exciton‐hole pairs, as identified through spectroscopic and theoretical analysis.
Hongmo Li, Henry J. Kantrow, David A. Valverde‐Chávez, Meghan McNeil, Arianna Magni, Mohammad Balooch Qarai, Jude Kpare, Jaden Cramlet, Qiao He, Félix Thouin, Zhihao Feng, Yadong Zhang, Andrew Comstock, Stephen Barlow, Jason Azoulay, Seung Soon Jang, Renaud Demadrille, Martin Heeney, Seth Marder, Nicholas J. Hestand, Alberto Salleo, Frank C. Spano, Carlos Silva‐Acuña, Natalie Stingelin   +23 more
wiley   +1 more source

Simultaneous <i>in situ</i> synthesis and loading of magnetite for dye wastewater remediation: adsorption study and DFT calculations. [PDF]

RSC Adv
Farghal HH, Mohamed MS, Abokifa AA, El-Sayed MMH.   +3 more
europepmc   +1 more source

Unveiling Exsolution‐Induced Giant Electronic and Magnetic Property Changes in Non‐Stoichiometric Titanate Perovskite Thin Films

Advanced Materials, EarlyView.
A giant insulator to metal transition and emergent superparamagnetism are revealed by nanoparticle exsolution in non‐stoichiometric titanate perovskite thin films. By combining transport, synchrotron spectroscopy, and first‐principles calculations, this work reveals how defect reconfiguration and lattice reconstruction fundamentally reshape electronic ...
Sungil Kim, June Ho Lee, Yaolong Xing, Dongchang Kim, Haeseong Jeong, Mongjun Jeong, Manuel Valvidares, Stuart S. P. Parkin, Sang Ho Oh, Donghwa Lee, Hyojin Yoon, Hyeon Han   +11 more
wiley   +1 more source