Results 51 to 60 of about 170,778 (310)

Unraveling the Electronic Structure of Silicon Vacancy Centers in 4H‐SiC

Advanced Functional Materials, EarlyView.
The electronic structure of the silicon vacancy in 4H‐SiC is probed via transient absorption spectroscopy, uncovering previously inaccessible excited states of the quartet and doublet spin channels, including the V2' transition. In combination with theoretical analysis, a comprehensive picture of the electronic structure is established.
Ali Tayefeh Younesi, Minh Tuan Luu, Christopher Linderälv, Vytautas Žalandauskas, Marianne Etzelmüller Bathen, Nguyen Tien Son, Takeshi Ohshima, Gergő Thiering, Lukas Razinkovas, Ronald Ulbricht   +9 more
wiley   +1 more source

Magnetic‐Field Control of Surface States in CoFe2O4 Thin Films for Nitrate Electroreduction to Ammonia

Advanced Functional Materials, EarlyView.
Magnetic‐field‐assisted CVD of heterometallic single‐source precursors modulates thin‐film surface electronic structure and interfacial charge transfer. Field‐grown (Cobalt ferrite‐1T)CF‐1T films exhibit stabilized electronic states, lower kinetic barriers, and markedly enhanced nitrate‐to‐ammonia electrocatalysis versus (Cobalt ferrite‐0T) CF‐0T ...
Touraj Karimpour, Younes Mousazade, Simon Diel, Shilendra Kumar Sharma, Tisita Das, Nathália C. Verissimo, Thomas Fischer, Ziyaad Aytuna, Andreas Lichtenberg, Sudip Chakraborty, Marcel Risch, Sanjay Mathur   +11 more
wiley   +1 more source

Ab initio nonrigid X-ray nanotomography

Nature Communications, 2019
Radiation induced sample deformation can be a limiting factor for X-ray imaging resolution at the nanoscale. The authors report a tomographic model that estimates and accounts for morphological changes during data acquisition and enables reconstruction ...
Michal Odstrcil, Mirko Holler, Jörg Raabe, Alessandro Sepe, Xiaoyuan Sheng, Silvia Vignolini, Christian G. Schroer, Manuel Guizar-Sicairos   +7 more
doaj   +1 more source

High-accuracy ab initio thermochemistry : application to hydrocarbons [PDF]

, 2013
textThis work focuses on an examination of the high-accuracy extrapoloated ab initio thermochemistry (HEAT) protocol of determining molecular atomization energies. The HEAT protocol does not utilize experimental data or empirical scaling effects.
Ferguson, Michael Eric
core  

Ab initio flight training: A systematic literature review

, 2023
bjective This article aims to explore the literature on ab initio flight training from 1990 to 2020 and to identify main trends and gaps. Background The literature about ab initio pilot training encompasses a variety of topics, traditions and ...
Campbell, Chris, Marques, Elvira, Gui, Lohmann, Carim Junior, Guido   +3 more
core   +1 more source

A Dual‐Functional Electrolyte Additive for Highly Reversible Zinc‐Ion Batteries

Advanced Functional Materials, EarlyView.
This study introduces tetrabutylammonium bromide (TBAB) as a dual‐function additive for aqueous zinc‐ion batteries. TBAB disrupts the hydrogen‐bond network of water while TBA+ adsorbs on Zn to improve interfacial wettability and regulate Zn2+ flux, resulting in suppressed dendrite growth and parasitic reactions. This synergy extended the lifespan of Zn|
Shirui Zhang, Shixun Wang, Jianen Zhang, Jun Liu, Jinfeng Xie, Wentao Tang, Li Guan, He Huang, Qi Xue, Chunyi Zhi   +9 more
wiley   +1 more source

STUDY ON THE CONFORMATIONS OF p-(NITRO)METHOXYCALIX[4]ARENE AND p-(tert-BUTYL)METHOXYCALIX[4]ARENE USING HIGH LEVEL AB INITIO METHOD

Indonesian Journal of Chemistry, 2010
Ab initio calculations have been performed in order to investigate the conformational characteristics of p-(nitro)methoxycalix[4]arene and p-(tert-butyl)methoxycalix[4]arene.
Hanggara Sudrajat, Danis Sriwijaya, Herman Siagian, Ria Armunanto   +3 more
doaj   +1 more source

Controlled Engineering of 2D Alkali‐Iron‐Chloride Compounds and Lateral Quantum Heterostructures Within Confined Graphene Nanoreactors

Advanced Functional Materials, EarlyView.
This work presents a programmable atomic engineering strategy for 2D materials using Å‐scale nanoreactors formed by bilayer graphene (BLG) intercalation. A new class of alkali‐iron‐chloride compounds, along with lateral heterostructures composed of monolayer alkali halides and iron chlorides, is revealed.
Haiming Sun, Qiunan Liu, Yung‐Chang Lin, Mahdi Ghorbani‐Asl, Hiroki Ago, Arkady V. Krasheninnikov, Kazu Suenaga   +6 more
wiley   +1 more source

High-speed and low-power molecular dynamics processing unit (MDPU) with ab initio accuracy

npj Computational Materials
Molecular dynamics (MD) is an indispensable atomistic-scale computational tool widely-used in various disciplines. In the past decades, nearly all ab initio MD and machine-learning MD have been based on the general-purpose central/graphics processing ...
Pinghui Mo, Yujia Zhang, Zhuoying Zhao, Hanhan Sun, Junhua Li, Dawei Guan, Xi Ding, Xin Zhang, Bo Chen, Mengchao Shi, Duo Zhang, Denghui Lu, Yinan Wang, Jianxing Huang, Fei Liu, Xinyu Li, Mohan Chen, Jun Cheng, Bin Liang, Weinan E, Jiayu Dai, Linfeng Zhang, Han Wang, Jie Liu   +23 more
doaj   +1 more source

Sustainable Electrochemical Synthesis of High‐Quality MXenes: Mechanistic Insights, Applications, Challenges, and Technological Prospects

Advanced Functional Materials, EarlyView.
Electrochemical etching provides an eco‐friendly alternative to hazardous HF methods for MXene production. This approach facilitates the selective isolation of the A‐layer from MAX phases with tunable surface terminations. Controlling voltage, electrolytes, temperature, and duration enables the optimal structural integrity. Nevertheless, existing scale
Jagdeep Singh, Madhusudhana M Devadiga, Santosh K. Tiwari, AS Dhaliwal, Gurpreet Singh Selopal   +4 more
wiley   +1 more source