Results 81 to 90 of about 305,085 (308)

Electron energy-loss spectroscopy: DFT modelling and application to experiment [PDF]

, 2010
The all-electron density functional theory (DFT) code Wien2k has an established track record of modelling energy-loss near-edge structure (ELNES). The pseudopotential DFT code CASTEP can reproduce results found using Wien2k.
Seabourne, Che Royce
core   +4 more sources

Optical Signature of Moiré Superlattices Formed by Twisted SrTiO3 Membranes

Advanced Functional Materials, EarlyView.
We discover optical signatures from bonded interfaces in twisted SrTiO3 moiré superlattices, including low‐frequency Raman vibrational modes and strong second‐harmonic generation, consistent with strong interlayer coupling inferred from cross‐sectional electron microscopy and ab initio calculations. ABSTRACT Moiré superlattices formed at the interfaces
T. A. M. Ragib Shahriar, Fumikazu Murakami, Xing He, Konnor Koons, Xinyan Li, Bumseop Kim, Shihan Qin, Varun Harbola, Jochen Mannhart, Yimo Han, Ruijuan Xu, Shengxi Huang, Andrew M. Rappe, Hanyu Zhu   +13 more
wiley   +1 more source

Crystal structure, Hirshfeld surface analysis and DFT studies of 1-[r-2,c-6-diphenyl-t-3-(propan-2-yl)piperidin-1-yl]ethan-1-one

Acta Crystallographica Section E: Crystallographic Communications, 2020
In the title compound, C22H27NO, the piperidine ring adopts a chair conformation. The dihedral angles between the mean plane of the piperidine ring and the phenyl rings are 89.78 (7) and 48.30 (8)°.
P. Periyannan, M. Beemarao, K. Karthik, S. Ponnuswamy, K. Ravichandran   +4 more
doaj   +1 more source

Electrospun Wood‐Derived Biopolymers as Electrodes in Electrochemical Energy Storage Technologies

Advanced Functional Materials, EarlyView.
Electrospinning transforms wood‐derived cellulose and lignin into architecturally defined, binder‐free carbon electrodes with tuneable porosity and functionality. This review shows how fibre design enables decoupled charge and mass transport, enhancing performance across battery systems, while identifying key challenges in spinnability, scalability ...
Michael W. Thielke, Hattie R. Chisnall, Jesus Vazquez Chavez, Ana B. Jorge Sobrido   +3 more
wiley   +1 more source

Embedded Ferroelectric Nanoclusters Can Drive Polarization Reversal in a Non‐Ferroelectric Polar Film via the Proximity Effect

Advanced Functional Materials, EarlyView.
Ferroelectric nanoclusters create local internal fields in a normally non‐switchable polar film because of polarization mismatch at their interfaces. That field opposes polarization in the regions with larger polarization and reinforces polarization in the regions with smaller polarization.
Anna N. Morozovska, Eugene A. Eliseev, Sergei V. Kalinin, Long‐Qing Chen, Dean R. Evans, Venkatraman Gopalan   +5 more
wiley   +1 more source

Additional Insights between Fermi–Löwdin Orbital SIC and the Localization Equation Constraints in SIC-DFT

, 2018
This letter highlights additional mathematical relationships between the Fermi–Löwdin orbital self-interaction correction (FLO-SIC) formalism and the localization equation constraints in SIC-DFT.
Bryan M. Wong (1266129), Bryan M. Wong, Fredy W. Aquino, Fredy W. Aquino (1857631)   +3 more
core   +1 more source

Ionic Precursors Transformed Into Vinyl Acetate Synthesis Catalyst via Reaction‐Driven Restructuring

Advanced Functional Materials, EarlyView.
This work demonstrates that a simple physical mixture of Pd and Au ionic precursors, KOAc promoter, and SiO2 support can transform into a highly active vinyl acetate synthesis catalyst through reaction‐driven restructuring. The results highlight reaction‐induced restructuring as an innovative and sustainable catalyst design strategy.
Byeong Jun Cha, Welman C. Elias, Hunter P. Jacobs, Kimberly N. Heck, Saghar Rezaie, Sadegh Yazdi, Kiheon Hong, Justin J. Dodson, Laiyuan Chen, Sean G. Mueller, Steven R. Alexander, Michael S. Wong   +11 more
wiley   +1 more source

A Thermodynamic Model of Antiferroelectics and Its Application to Electric Field Induced Antiferroelectric‐Ferroelectric Transition in PbZrO3

Advanced Functional Materials, EarlyView.
A thermodynamic model that incorporates ferroelectric, antiferroelectric, and antiferrodistortive orders of PbZrO3${\rm PbZrO}_3$ is established and parameterized based on experimental measurements and first‐principles calculations. We derive a Clapeyron‐like equation for describing the temperature‐dependence of critical electric fields for the ...
Zhiyang Wang, Guodong Zhao, Aiden Ross, Long‐Qing Chen   +3 more
wiley   +1 more source

Functionalizing Micro‐to‐Mesoscopic Electrode Architectures for Regulating Electron Transfer Behaviors in Electrocatalysis

Advanced Functional Materials, EarlyView.
A systematic review is conducted to assess the influence of electrode architecture across micro‐ to mesoscopic length scales on electron‐transfer pathways in electrocatalysis. We discuss the structure‐activity relationships in electrocatalytic applications, including resource recovery and environmental remediation, and provide cost‐effective, efficient
Manshu Zhao, Jiaojiao Zhang, Shideng Yuan, Xinmeng Yu, Keming Wan, Xiaoguang Duan, Zhining Wang   +6 more
wiley   +1 more source

DFT/TD-DFT investigations on photovoltaic properties of N-Phenyl-N-(thiophen-2-yl)-1H-Pyrrol-2-amine and N,N-diphenylthiophen-2-amine based hexatriyne-thiophene Dye-sensitizers for DSSCs

Mongolian Journal of Chemistry
The optoelectronic and charge transfer properties of dyes containing N,N-diphenylthiophen-2-amine (NBBT) or N-phenyl-N-(thiophen-2-yl)-1H-pyrrol-2-amine (NTPA) as donor were computationally studied using density functional theory (DFT) and time dependent-
Kehinde Gabriel Obiyenwa, Abimbola Modupe Olatunde, Dayo Felix Latona, Willaim Ojoniko Anthony, Pelumi Gabriel Adebayo, Banjo Semire   +5 more
doaj   +1 more source