scholarly journals On the formation of gold nanoparticles from [AuIIICl4]− and a non-classical reduced polyoxomolybdate as an electron source: a quantum mechanical modelling and experimental study

2016 ◽  
Vol 40 (2) ◽  
pp. 1029-1038 ◽  
Author(s):  
Zhongling Lang ◽  
Isabel Maicas Gabas ◽  
Xavier López ◽  
Anna Clotet ◽  
Jesús M. de la Fuente ◽  
...  
Keyword(s):  
Experimental Data ◽  
Experimental Study ◽  
Gold Nanoparticles ◽  
Dft Calculations ◽  
Electron Source ◽  
Quantum Mechanical ◽  
Mechanical Modelling

DFT calculations and experimental data prove that the [Na{(MoV2O4)3(μ2-O)3(μ2-SO3)3(μ6-SO3)}2]15− POM is capable of completely reducing Au(iii) to Au(0).

EXPERIMENTAL STUDY OF THE KINEMATIC PARAMETERS OF MOVEMENT OF CARS FORCED IDLE MOTION

2018 ◽  
pp. 52-57
Author(s):  
Ivelin Kostov
Keyword(s):  
Experimental Data ◽  
Experimental Study ◽  
Experimental Research ◽  
Kinematic Parameters ◽  
Research Results ◽  
Software Product

In the work brought some experimental data of kinematic parameters of movement of cars forced idle, as the software product was used to diagnose 900 ATS, which recorded kinematic parameters of vehicle. On the basis of the conducted experimental research results are shown tabulated and analysed.

scholarly journals Protein-ligand free energies of binding from full-protein DFT calculations: convergence and choice of exchange-correlation functional

2021 ◽  
Author(s):  
Lennart Gundelach ◽  
Christofer S Tautermann ◽  
Thomas Fox ◽  
Chris-Kriton Skylaris
Keyword(s):  
Drug Discovery ◽  
Ligand Binding ◽  
Dft Calculations ◽  
Quantum Mechanical ◽  
Free Energies ◽  
Ligand Interaction ◽  
Exchange Correlation ◽  
Ligand Free ◽  
Protein Ligand Interaction ◽  
Binding Free Energies

The accurate prediction of protein-ligand binding free energies with tractable computational methods has the potential to revolutionize drug discovery. Modeling the protein-ligand interaction at a quantum mechanical level, instead of...

“Turn‐on” Fluorescence Chemosensor Based Probing of Cu 2+ with Excellent Sensitivity: Experimental Study, DFT Calculations and Application in Living Cells and Natural Waters

2021 ◽  
Vol 6 (24) ◽  
pp. 6286-6294
Author(s):  
Tahir Savran ◽  
Sukriye Nihan Karuk Elmas ◽  
Gonul Akin Geyik ◽  
Aykut Bostanci ◽  
Duygu Aydin ◽  
...  
Keyword(s):  
Experimental Study ◽  
Dft Calculations ◽  
Natural Waters ◽  
Living Cells ◽  
Turn On

Theoretical and Experimental Study of Optical Response of Bimetallic Platinum and Gold Nanoparticles: Nanoalloys and Core/Shell Configurations

2021 ◽  
Author(s):  
O. Rocha-Rocha ◽  
M. Cortez-Valadez ◽  
R. García-Llamas ◽  
G. Calderón-Ayala ◽  
P. G. Maní-González ◽  
...  
Keyword(s):  
Experimental Study ◽  
Gold Nanoparticles ◽  
Optical Response ◽  
Core Shell

Experimental study of hypochloremia

1935 ◽  
Vol 31 (8-9) ◽  
pp. 1112-1112
Keyword(s):  
Experimental Data ◽  
Experimental Study

Analyzing clinical and experimental data on hypochloremia, the authors show that both during vomiting and when giving diuretica, it is not only about the loss of chlorine, but at the same time a large amount of water is lost.

Kinetics of hypso anhydrites dissolution in water. Experimental studies

2019 ◽  
pp. 93-96
Author(s):  
A. L. Lebedev ◽  
I. V. Avilina
Keyword(s):  
Experimental Data ◽  
Experimental Study ◽  
Riccati Equation ◽  
Balance Equation ◽  
Experimental Studies ◽  
Common Ion ◽  
The Common ◽  
Common Ion Effect ◽  
Kinetics Of Dissolution ◽  
Kinetics Of

Experimental study of kinetics of dissolution of hypso anhydrites at 25 ᵒC made it possible to formulate model of the process in the form of a balance equation for the kinetics of dissolution of gypsum, anhydrite (first and second orders, respectively) and kinetics of precipitation of gypsum (second order). The processing of the experimental data were carried out on the basis of the solution of the Riccati equation. When taking into account the common-ion effect on the solubility of gypsum and anhydrite, the calculated values turned out to be more comparable with the experimental ones.

Effect of Tightening Speed on the Torque-Tension and Wear Pattern in Bolted Connections

2006 ◽  
Author(s):  
Sayed A. Nassar ◽  
Ramanathan M. Ranganathan ◽  
Saravanan Ganeshmurthy ◽  
Gary C. Barber
Keyword(s):  
Experimental Data ◽  
Experimental Study ◽  
Surface Roughness ◽  
Initial Level ◽  
Zinc Coating ◽  
Optical Microscope ◽  
Wear Pattern ◽  
Highly Sensitive ◽  
Contact Surfaces ◽  
Scanning Electron

This experimental study investigates the effect of tightening speed and coating on both the torque – tension relationship and wear pattern in threaded fastener applications. The fastener torque – tension relationship is highly sensitive to normal variations in the coefficients of friction between threads and between the turning head and the surface of the joint. Hence, the initial level of the joint clamp load and the overall integrity and reliability of a bolted assembly is significantly influenced by the friction coefficients. The effect of repeated tightening and loosening is also investigated using M12, Class 8.8, fasteners with and without zinc coating. The torque – tension relationship is examined in terms of the non-dimensional nut factor K. The wear pattern is examined by monitoring the changes in surface roughness using a WYKO optical profiler and by using a LECO optical microscope. A Hitachi S-3200N Scanning Electron Microscope (SEM) is used to examine the contact surfaces, under the fastener head, after each tightening/loosening cycle. Experimental data on the effect of variables and the tightening speed, fastener coating and repeated tightening on the nut factor are presented and analyzed for M8 and M12, class 8.8, fasteners.

Experimental Study of Typical Graded Asphalt Mixture about Dynamic Stability at High Temperature

2016 ◽  
Vol 858 ◽  
pp. 300-304
Author(s):  
Zhen Fu Chen ◽  
Dan Wu ◽  
Qiu Wang Tao ◽  
Yuan Chu Gan
Keyword(s):  
Experimental Data ◽  
Experimental Study ◽  
High Temperature ◽  
Asphalt Mixture ◽  
Temperature Stability ◽  
Specimen Thickness ◽  
High Temperature Stability ◽  
Change Trend ◽  
Comparison And Analysis ◽  
The Stability

The high temperature stability of AC-16, AC-13, AC-20 under specimen thickness of 5cm and 6cm is studied through indoor asphalt mixture high rutting test, Through comparison and analysis about experimental data, it is found that the stability of AC-16, AC-13, AC-20 asphalt mixture at high- temperature decreases in turn. It is shown that thickness changes did not affect the change trend of the high temperature stability under gradation change, and the stability of AC-16 at high-temperature is the best, the AC-13 is second and the AC-20 is less.

scholarly journals Unprecedented η3-Coordination and Functionalization of the 2-Phosphaethynthiolate Anion at Lanthanum(III)

2021 ◽  
Author(s):  
Fabian A. Watt ◽  
Lukas Burkhardt ◽  
Roland Schoch ◽  
Stefan Mitzinger ◽  
Matthias Bauer ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Dft Calculations ◽  
Coordination Mode ◽  
Quantum Mechanical ◽  
Structural Comparison ◽  
Anion Complex ◽  
Steric Factors ◽  
Group 15 ◽  
Detailed Reaction Mechanism ◽  
The Ideal

We present the unprecedented <i>η</i>3-coordination of the 2-phosphaethynthiolate anion in the complex (PN)<sub>2</sub>La(SCP) (<b>2</b>) [PN = N-(2-(diisopropylphosphanyl)-4-methylphenyl)-2,4,6-trimethylanilide)]. Structural comparison with dinuclear thiocyanate bridged (PN)<sub>2</sub>La(<i>μ</i>-1,3-SCN)<sub>2</sub>La(PN)<sub>2</sub> (<b>3</b>) and azide bridged (PN)<sub>2</sub>La(<i>μ</i>-1,3-N3)<sub>2</sub>La(PN)<sub>2</sub> (<b>4</b>) complexes indicates that the [SCP]<sup>–</sup> coordination mode is mainly governed by electronic, rather than steric factors. Quantum mechanical investigations reveal large contributions of the antibonding π-orbital of the [SCP]<sup>–</sup> ligand to the LUMO of complex <b>2</b>, rendering it the ideal precursor for the first functionalization of the [SCP]<sup>–</sup> anion. Complex <b>2</b> was therefore reacted with CAACs which induced a selective rearrangement of the [SCP]<sup>–</sup> ligand to form the first CAAC stabilized group 15 – group 16 fulminate-type complexes (PN)<sub>2</sub>La{SPC(<sup>R</sup>CAAC)} (<b>5a,b</b>) (R = Ad, Me). A detailed reaction mechanism for the SCP to SPC isomerization is proposed based on DFT calculations.

Electronic structure and optical properties of Cs2HgI4: Experimental study and band-structure DFT calculations

2015 ◽  
Vol 42 ◽  
pp. 351-360 ◽  
Author(s):  
A.A. Lavrentyev ◽  
B.V. Gabrelian ◽  
V.T. Vu ◽  
P.N. Shkumat ◽  
G.L. Myronchuk ◽  
...  
Keyword(s):  
Experimental Study ◽  
Optical Properties ◽  
Electronic Structure ◽  
Band Structure ◽  
Dft Calculations
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