Results 61 to 70 of about 3,606,632 (351)

Theoretical Calculation of Ground and Electronically Excited States of MgRb⁺ and SrRb⁺ Molecular Ions: Electronic Structure and Prospects of Photo-Association

Atoms
In this work, a comprehensive theoretical investigation is carried out to explore the electronic and spectroscopic properties of selected diatomic molecular ions MgRb+ and SrRb+. Using high-level ab initio calculations based on a pseudopotential approach,
Mohamed Farjallah, Hela Ladjimi, Wissem Zrafi, Hamid Berriche   +3 more
doaj   +1 more source

Mechanochemical Synthesis and Characterization of Nanostructured ErB4 and NdB4 Rare‐Earth Tetraborides

Advanced Engineering Materials, Volume 27, Issue 6, March 2025.
ErB4 and NdB4 nanostructured powders are produced by mechanochemical synthesis. 5 h mechanical alloying and 4 M HCl acid leaching are used in the production. ErB4 and NdB4 powders exhibit maximum magnetization of 0.4726 emu g−1 accompanied with an antiferromagnetic‐to‐paramagnetic phase transition at about TN = 18 K and 0.132 emu g−1 with a maximum at ...
Burçak Boztemur, Faruk Kaya, Bora Derin, Mustafa Lütfi Öveçoğlu, Ju Li, Duygu Ağaoğulları   +5 more
wiley   +1 more source

AB INITIOSTUDY OF SPECTROSCOPIC CONSTANTS AND ANHARMONIC FORCE FIELD OFAsH₂RADICAL

, 2011
The equilibrium structure, spectroscopic constants and anharmonic force field of AsH2have been investigated at B3LYP, B3PW91 and MP2 methods employing the basis sets of cc-pVNZ and aug-cc-pVNZ (N ∈ { T , Q }), respectively.
MEISHAN WANG, ZILIANG ZHU, CHUANLU YANG, YUTING SUN, YURONG GUO   +4 more
core   +1 more source

Carboxylic‐Acid Functionalized Multiwalled Carbon Nanotube‐Alkane‐Based Resistive Temperature Sensor for Cold Chain Applications

Advanced Engineering Materials, EarlyView.
This study presents a reversible temperature sensor with high switching ratio, ∼103. The device is fabricated using PET‐ITO and carbon nanotube dispersions in alkane. Considering its application in cold chain logistics, a proof‐of‐concept with LED is showcased. Thus, a temperature drop below the threshold temperature (crystallization temperature of the
Sunil Kumar Behera, Philippe Marrec, A. Jorge Parola, Madalena Dionísio, Hugo Águas, Andreia F. M. Santos, Hamed Pourkheirollah, Donald Lupo, César A. T. Laia   +8 more
wiley   +1 more source

Theoretical study of vibrational energy levels and spectroscopic constants for the ground state of BeH molecule

四川大学学报. 自然科学版, 2018
Optimization calculation is performed using different basis sets and methods for the ground state()of BeH molecule. Result show that the multi-reference configuration interaction(MRCI) method with aug-cc-pVQZ basis set for BeH molecule is the best group ...
ZHANG Xue-Fu, LV Bing, SONG Xiao-Shu, YUE Li   +3 more
doaj  

Theoretical laser cooling feasibility study of ZrH molecule at the fine structure level

Frontiers in Chemistry
A theoretical electronic structure calculation of the ZrH molecule is conducted via ab initio Complete Active Space Self-Consistent Field and the Multireference Configuration Interaction with Davidson correction calculation (CASSCF/MRCI + Q).
Ghina Chamieh, Lokman Awad, Nayla El-Kork, Mahmoud Korek   +3 more
doaj   +1 more source

Electrochemical Evaluation of Compressed Selective Laser Melted AlSi7Mg and AlSi10Mg Alloys in Chloride Environment

Advanced Engineering Materials, EarlyView.
The corrosion performance of AlSi7Mg and AlSi10Mg alloys produced through selective laser melting (SLM) was examined under compressive stress in a chloride environment. Electrochemical analyses, including open‐circuit potential (OCP), potentiodynamic polarization (CPP), and electrochemical impedance spectroscopy (EIS), were complemented by scanning ...
Femi John Akinfolarin, Samson Dare Oguntuyi, Peter Apata Olubambi   +2 more
wiley   +1 more source

Optical constants of MgxZn1-xO

Optical constants of Mg(x)Zn(1-x)O films are measured by spectroscopic ellipsometry (M-2000U, J.A. Woollam Co.), where the Mg(x)Zn(1-x)O films are grown on Zn-polar ZnO (0001) substrates by molecular beam epitaxy. Ellipsometric parameters are measured at
Yusuke Kozuka
core   +1 more source

Characterization of Aluminized Layers on Inconel‐738 Alloy: Microstructure, Modeling of Aluminizing Kinetics, and Thermal Behavior

Advanced Engineering Materials, EarlyView.
This study explored how effective nickel aluminide coatings are obtained in providing oxidation resistance applied to the Inconel 738 alloy, modeling with diffusion models. In the present study, kinetics and thermal behavior of the Inconel 738 alloy were studied by the low‐temperature thermoreactive aluminizing process, which was carried out at 625°C ...
Gozde Celebi Efe, Tuba Yener, Suayb Cagri Yener, Mourad Keddam, Cuma Bindal   +4 more
wiley   +1 more source

Direct Force Constants for Spectroscopic Analysis from Quantum Mechanical Information: SmartField Force Field

, 2022
The classical modelling of organic molecules is based on force fields of commercial standard libraries, which might be limited and can be potentially inaccurate for compounds outside the data set.
emanuele, falbo
core   +1 more source