scholarly journals Theoretical Approach To Predict the Stability of Supported Single-Atom Catalysts

ACS Catalysis ◽  
2019 ◽  
Vol 9 (4) ◽  
pp. 3289-3297 ◽  
Author(s):  
Ya-Qiong Su ◽  
Yifan Wang ◽  
Jin-Xun Liu ◽  
Ivo A.W. Filot ◽  
Konstantinos Alexopoulos ◽  
...  
Keyword(s):  
Theoretical Approach ◽  
Single Atom ◽  
The Stability

Modulating the stability, electronic and reactivity properties of single-atom catalyst anchored graphene by coordination environments

2022 ◽  
Vol 135 ◽  
pp. 114975
Author(s):  
Weiguang Chen ◽  
Yanan Tang ◽  
Hongwei Zhang ◽  
Jinlei Shi ◽  
Zhiwen Wang ◽  
...  
Keyword(s):  
Single Atom ◽  
The Stability

Religious Regulation in Autocracies

2019 ◽  
Author(s):  
Lawrence C. Reardon
Keyword(s):  
Theoretical Approach ◽  
The State ◽  
Religious Organizations ◽  
Communist Leader ◽  
Power Centers ◽  
The Stability ◽  
Competing Power

Unlike democracies, the stability and longevity of autocracies are solely dependent on the ability of the paramount leader to maintain and wield power effectively. Whether the autocracy is composed of an absolute monarch or a supreme authoritarian, religious, military, fascist, or communist leader, the autocrat strengthens legitimacy by controlling competing power centers within the state. Autocrats are both envious and fearful of organized religion’s ability to mobilize the citizenry. Whether dealing with large religious organizations or organized religious believers, autocrats can choose to implement negative religious regulations to control or eliminate foreign and domestic religious threats, positive religious regulations to co-opt religious powers, or transformative religious regulations to create new organizations that consolidate and maintain autocratic rule. Adopting an interest-based theoretical approach, the autocratic religious regulations of four countries (China, England, Italy, and Japan) are divided into three categories (negative, positive, and transformative religious regulations). Autocrats within the four countries adopted formal regulations to consolidate their hegemonic control over societal forces within and outside the state.

Extendable Machine Learning Model for the Stability of Single Atom Alloys

2020 ◽  
Vol 63 (7-8) ◽  
pp. 728-741 ◽  
Author(s):  
Karun K. Rao ◽  
Quan K. Do ◽  
Khoa Pham ◽  
Debtanu Maiti ◽  
Lars C. Grabow
Keyword(s):  
Machine Learning ◽  
Learning Model ◽  
Single Atom ◽  
Machine Learning Model ◽  
The Stability ◽  
Single Atom Alloys

scholarly journals On the stability of aqueous dispersions containing conducting colloidal particles

Soft Matter ◽  
2015 ◽  
Vol 11 (20) ◽  
pp. 4011-4021 ◽  
Author(s):  
Ryan Szparaga ◽  
Clifford E. Woodward ◽  
Jan Forsman
Keyword(s):  
Electrolyte Solution ◽  
Theoretical Approach ◽  
Colloidal Particles ◽  
Aqueous Dispersions ◽  
The Stability

We use a combination of simulations and a simple theoretical approach to investigate interactions between neutral conducting surfaces, immersed in an electrolyte solution.

scholarly journals Replacing a single atom accelerates the folding of a protein and increases its thermostability

2016 ◽  
Vol 14 (28) ◽  
pp. 6780-6785 ◽  
Author(s):  
Ulrich Arnold ◽  
Ronald T. Raines
Keyword(s):  
Substantial Effect ◽  
Single Atom ◽  
Native Structure ◽  
The Stability ◽  
Polypeptide Chains

The conformational attributes of proline can have a substantial effect on the folding of polypeptide chains into a native structure and on the stability of that structure.

scholarly journals Optimized structure of monoubiquitinated FANCD2 (human) at Lys 561: a theoretical approach

2021 ◽  
Author(s):  
Sudipa Mondal ◽  
Subba Reddy ◽  
Sudit S. Mukhopadhyay
Keyword(s):  
Crystal Structure ◽  
Molecular Dynamics ◽  
Theoretical Approach ◽  
Md Simulation ◽  
Docking Studies ◽  
Fanconi Anaemia ◽  
Cross Linking ◽  
Structural Differences ◽  
The Stability ◽  
Dna Docking

AbstractFanconi anaemia pathway repairs inter-strand cross linking damage (ICL) of the DNA. Monoubiquitination of FANCD2 and FANCI is very crucial for ICL repairing. In this work we have tried to understand the monoubiquitinated FANCD2 structure, which facilitates the FANCD2 for binding the damage part of the chromatin. Crystal structure of the monoubiquitinated FANCD2 alone is not available, therefore we have developed the optimized structure of the human monoubiquitinated (Lys 561) FANCD2. As there is no suitable software or web server we have developed a method for building up monoubiquitinated product and validated on simplest monoubiquitinated protein, diubiquitin. We have predicted the structure of human monoubiquitinated FANCD2 by using our method and studied the interaction with DNA by docking studies. Molecular Dynamics (MD) simulation was used to understand the stability of the structure. Large structural differences have been observed between FANCD2 and monoubiquitinated FANCD2. DNA docking studies suggest that the binding site varies for the FANCD2 and monoubiquitinated FANCD2.

scholarly journals Modulation of Mo-Fe-C sites over mesoscale diffusion-enhanced hollow sub-micro reactors toward boosted electrochemical water oxidation

2021 ◽  
Author(s):  
Feilong Gong ◽  
Mengmeng Liu ◽  
Lihua Gong ◽  
Sheng Ye ◽  
Qike Jiang ◽  
...  
Keyword(s):  
Water Oxidation ◽  
Theoretical Calculations ◽  
Single Atom ◽  
Element Simulation ◽  
The Stability ◽  
Micro Reactors ◽  
Kinetics Of ◽  
Micro Reactor ◽  
Better Than ◽  
Diffusion Properties

Abstract Simultaneously engineering the mesoscale mass transfer and surface reactions on the electrode can promote the kinetics of oxygen evolution reaction (OER). Herein, we report the simultaneously modulation of the mesoscale diffusion and Mo-Fe-C sites formation over monodispersed hollow Fe@MoS2-C sub-micro reactors for boosted OER performance. According to finite element simulation and analysis, the hollow nanostructured MoS2-C host possessed much better mesoscale diffusion properties than its solid and yolk–shell counterparts. Notably, the sulfur vacancies and intercalated carbon in the sub-micro reactor offered a unique microenvironment for Fe anchoring on Mo-Fe-C sites. The stability and activity of the sites were revealed by theoretical calculations. The resultant Fe@MoS2-C presented an OER overpotential of 194 mV, which is much better than those of the Fe-based single-atom catalysts reported to data. Our monodispersed sub-micro reactor combined the advantage of mesoscale diffusion and single-atom sites, and it may have broad prospects for complex electrocatalytic reactions.

The Stability of Sulfur Stabilized Pt Single Atom Electroatalyst

2020 ◽  
Vol MA2020-01 (46) ◽  
pp. 2660-2660
Author(s):  
Michael T. Y. Paul ◽  
Florian Dominik Speck ◽  
Francisco Ruiz Zepeda ◽  
Matija Gatalo ◽  
Nejc Hodnik ◽  
...  
Keyword(s):  
Single Atom ◽  
The Stability
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