Bonding energy analysis in cationic borylene complexes of palladium and platinum: A theoretical study

Polyhedron ◽  
2013 ◽  
Vol 52 ◽  
pp. 1431-1439 ◽  
Author(s):  
Krishna K. Pandey
Keyword(s):  
Energy Analysis ◽  
Theoretical Study ◽  
Bonding Energy

scholarly journals Theoretical study of the potential energy surface of N-formyl-L-cysteine-amide by using a genetic algorithm multi niche crowding

2019 ◽  
Author(s):  
Chem Int
Keyword(s):  
Genetic Algorithm ◽  
Energy Surface ◽  
Energy Analysis ◽  
Theoretical Study ◽  
Molecular Structures ◽  
Conformational Space ◽  
Side Chain ◽  
Am1 Method ◽  
The Subject ◽  
Semi Empirical

The generation of molecular structures constituting the conformational space of trans-N-For-L-Cys-NH2 was accomplished using the genetic algorithm MNC coupled to the semi-empirical AM1 method, AM1/GA-MNC. The structural and energy analysis of the obtained conformational space E=E(,ψ) locates 7 regions or minima ɣL, ɣD, L, D, L, ɛD and ɛL. The combination of these folds to structuring modes adopted by the side chain CH2-SH has allowed us to identify 27 stable geometric structures. The regions corresponding to helical folds αD and αL are not favorable for the system that is the subject of current study.

scholarly journals Introduction to thermoacoustic Stirling engines: First steps and praxis

2021 ◽  
Vol 313 ◽  
pp. 08005
Author(s):  
Carmen Iniesta ◽  
José Luis Olazagoitia ◽  
Jaime Gros ◽  
Jordi Vinolas ◽  
Javier Aranceta
Keyword(s):  
Energy Recovery ◽  
Power Flow ◽  
Energy Analysis ◽  
Theoretical Study ◽  
Acoustic Power ◽  
Theoretical Level ◽  
New Approach ◽  
Stirling Engines ◽  
Passive Acoustic ◽  
Design And Manufacture

The work focuses on the theoretical study and design of Thermoacoustic Stirling-Like Cycle Engines. One of the main goals of this study is to describe the application of a methodology for energy analysis and optimization of thermoacoustic devices. This new approach avoids complicated mathematical treatments, facilitates access to this fascinating technology for all audiences. The presented methodology is based on the distribution of the active and reactive acoustic power flow according to the passive acoustic circuit. In addition, this methodology allows optimizing the device by comparing different acoustic circuits. This method is evaluated at a theoretical level with the models and simulations developed, for each of the case studies described. Besides, this publication shows the praxis from the first steps, so the reader is guided in the design and manufacture of a compact Stirling thermoacoustic energy recovery engine, operating in laboratory conditions. The resulting demonstrator is itself an academic tool for knowledge transfer.

scholarly journals Theoretical study of the potential energy surface of N-formyl-L-cysteine-amide by using a genetic algorithm multi niche crowding

2019 ◽  
Author(s):  
Chem Int ◽  
Malika Bourjila
Keyword(s):  
Genetic Algorithm ◽  
Energy Surface ◽  
Energy Analysis ◽  
Theoretical Study ◽  
Molecular Structures ◽  
Conformational Space ◽  
Side Chain ◽  
Am1 Method ◽  
The Subject ◽  
Semi Empirical

The generation of molecular structures constituting the conformational space of trans-N-For-L-Cys-NH2 was accomplished using the genetic algorithm MNC coupled to the semi-empirical AM1 method, AM1/GA-MNC. The structural and energy analysis of the obtained conformational space E=E(,ψ) locates 7 regions or minima ɣL, ɣD, L, D, L, ɛD and ɛL. The combination of these folds to structuring modes adopted by the side chain CH2-SH has allowed us to identify 27 stable geometric structures. The regions corresponding to helical folds αD and αL are not favorable for the system that is the subject of current study.

Theoretical study of bonding energy in the H+2He system

1971 ◽  
Vol 11 (4) ◽  
pp. 666-669
Author(s):  
Z. Ya. Tsirul ◽  
N. P. Poshyunaite ◽  
A. B. Bolotin
Keyword(s):  
Theoretical Study ◽  
Bonding Energy
Sign in / Sign up

Export Citation Format

Share Document