A molecular insight into the photophysics of Barbituric Acid, a candidate for canonical nucleobases’ ancestor

2021 ◽  
Author(s):  
Fernando Romeo-Gella ◽  
Enrique M. Arpa ◽  
Ines Corral
Keyword(s):  
Ab Initio ◽  
Barbituric Acid ◽  
Ab Initio Methods ◽  
Neutral Ph ◽  
Ph Conditions ◽  
Insight Into

This work investigates the photophysics of barbituric acid at different pH conditions using ab initio methods. Our calculations ascribe the most intense bands at ca. 260 nm at neutral pH...

New Insight into the Spectroscopy of LaH by ab-initio Methods

2021 ◽  
pp. 113363
Author(s):  
Joumana Assaf ◽  
Rima Assaf ◽  
Erica C.M. Nascimento
Keyword(s):  
Ab Initio ◽  
Ab Initio Methods ◽  
Insight Into

IMPROVING FLUORITE FLOTATION UNDER LOW TEMPERATURE AND NEUTRAL pH CONDITIONS

2019 ◽  
Vol 27 (08) ◽  
pp. 1950187
Author(s):  
SHUOFU LI ◽  
DAOZHEN GONG ◽  
WEI ZHANG ◽  
GENZHUANG LI ◽  
KOU JUE
Keyword(s):  
High Temperature ◽  
Low Temperature ◽  
Water Glass ◽  
High Selectivity ◽  
Low Grade ◽  
Flotation Rate ◽  
Selective Flotation ◽  
Neutral Ph ◽  
Ph Conditions ◽  
Insight Into

The authors provide insight into the problem of selective flotation of fluorite from quartz–fluorite ores. The flotation of fluorite mineral from ores by using acidized water glass as depressant has been studied for substitution of the commonly used depressant. It was found that the acidized water glass could achieve higher selectivity of fluorite minerals against gangue minerals in the fluorite flotation. The experimental results showed that YF collector has high selectivity in the flotation of fluoride for low-grade fluorite ores. The use of the YF collector also made it unnecessary to heat the pulp to a high temperature and achieved an acceptable reduction in the flotation temperature to [Formula: see text]C. The YF collector should be used in neutral pH to separate fluorite from gangue and it could also improve fluorite recovery and flotation rate.

Determination of acidic dissociation constants of L-phenylalanyl-glycine and L-alanyl-L-alanine in water using ab initio methods

2014 ◽  
Vol 2 (42) ◽  
pp. 263-263
Author(s):  
Farhoush Kiani ◽  
Mahmoud Tajbakhsh ◽  
Fereydoon Ashrafi ◽  
Nesa Shafiei ◽  
Azar Bahadori ◽  
...  
Keyword(s):  
Ab Initio ◽  
Dissociation Constants ◽  
Ab Initio Methods ◽  
Acidic Dissociation

Quantum Mechanical Interpretation of the Ultra-Low Energy Methyl-Rotation Dynamics in Porous Metal-Organic Frameworks Probed by Low-Frequency Vibrational Spectroscopy and ab initio Simulations

2018 ◽  
Author(s):  
Qi Li ◽  
Adam J. Zaczek ◽  
Timothy M. Korter ◽  
J. Axel Zeitler ◽  
Michael T. Ruggiero
Keyword(s):  
Ab Initio ◽  
Metal Organic Frameworks ◽  
Low Frequency ◽  
Rotor Dynamics ◽  
Quantum Mechanical ◽  
Valuable Insight ◽  
Void Space ◽  
Ab Initio Simulations ◽  
Metal Organic ◽  
Insight Into

<div>Understanding the nature of the interatomic interactions present within the pores of metal-organic frameworks</div><div>is critical in order to design and utilize advanced materials</div><div>with desirable applications. In ZIF-8 and its cobalt analogue</div><div>ZIF-67, the imidazolate methyl-groups, which point directly</div><div>into the void space, have been shown to freely rotate - even</div><div>down to cryogenic temperatures. Using a combination of ex-</div><div>perimental terahertz time-domain spectroscopy, low-frequency</div><div>Raman spectroscopy, and state-of-the-art ab initio simulations,</div><div>the methyl-rotor dynamics in ZIF-8 and ZIF-67 are fully charac-</div><div>terized within the context of a quantum-mechanical hindered-</div><div>rotor model. The results lend insight into the fundamental</div><div>origins of the experimentally observed methyl-rotor dynamics,</div><div>and provide valuable insight into the nature of the weak inter-</div><div>actions present within this important class of materials.</div>

Influence of bend geometry on flow accelerated corrosion under neutral pH conditions

2021 ◽  
Vol 122 ◽  
pp. 105127
Author(s):  
P. Madasamy ◽  
M. Mukunthan ◽  
P. Chandramohan ◽  
T.V. Krishna Mohan ◽  
Andrews Sylvanus ◽  
...  
Keyword(s):  
Accelerated Corrosion ◽  
Neutral Ph ◽  
Ph Conditions ◽  
Flow Accelerated Corrosion

Study of the structure and stability of aqua ions La(H2O) n 3+ (n = 8, 9) by ab initio methods

2008 ◽  
Vol 53 (8) ◽  
pp. 1249-1255 ◽  
Author(s):  
V. Yu. Buz’ko ◽  
I. V. Sukhno ◽  
M. B. Buz’ko ◽  
A. A. Polushin ◽  
V. T. Panyushkin
Keyword(s):  
Ab Initio ◽  
Ab Initio Methods ◽  
Structure And Stability
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