A direct ab initio molecular dynamics study of the finite temperature effects on the hyperfine coupling constant of methyl radical–water complexes

2002 ◽  
Vol 594 (1-2) ◽  
pp. 61-69 ◽  
Author(s):  
Manabu Igarashi ◽  
Teruo Ishibashi ◽  
Hiroto Tachikawa
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Finite Temperature ◽  
Temperature Effects ◽  
Hyperfine Coupling ◽  
Hyperfine Coupling Constant ◽  
Ab Initio Molecular Dynamics ◽  
Coupling Constant ◽  
Methyl Radical

Ab initio molecular dynamics with enhanced sampling in heterogeneous catalysis

2021 ◽  
Author(s):  
GiovanniMaria Piccini ◽  
Mal-Soon Lee ◽  
Simuck F. Yuk ◽  
Difan Zhang ◽  
Gregory Collinge ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Heterogeneous Catalysis ◽  
Ab Initio ◽  
Finite Temperature ◽  
Temperature Effects ◽  
Ab Initio Molecular Dynamics ◽  
Sampling Techniques ◽  
Enhanced Sampling ◽  
Catalytic Systems ◽  
Dynamics Simulations

Ab initio molecular dynamics simulations combined with enhanced sampling techniques are becoming widespread methods to investigate chemical phenomena in catalytic systems. These techniques automatically include finite temperature effects, anharmonicity, and...

scholarly journals Theoretical Investigations on the Reactivity of Methylidyne Radical toward 2,3,7,8-Tetrachlorodibenzo-p-Dioxin: A DFT and Molecular Dynamics Study

Molecules ◽  
2018 ◽  
Vol 23 (10) ◽  
pp. 2685 ◽  
Author(s):  
Weihua Wang ◽  
Wenling Feng ◽  
Wenliang Wang ◽  
Ping Li
Keyword(s):  
Molecular Dynamics ◽  
Ir Spectra ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Hyperfine Coupling ◽  
Coupling Constants ◽  
Ab Initio Molecular Dynamics ◽  
Hyperfine Coupling Constants ◽  
Dynamics Simulations ◽  
Ch Radical

To explore the potential reactivity of the methylidyne radical (CH) toward 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD), the reaction mechanism between them has been systematically investigated employing the density functional theory (DFT) and ab initio molecular dynamics simulations. The relevant thermodynamic and kinetic parameters in the possible reaction pathways have been discussed as well as the IR spectra and hyperfine coupling constants (hfcc’s) of the major products. Different from the reaction of the CH radical with 2,3,7,8-tetrachlorodibenzofuran, CH radical can attack all the C-C bonds of TCDD to form an initial intermediate barrierlessly via the cycloaddition mechanism. After then, the introduced C-H bond can be further inserted into the C-C bond of TCDD, resulting in the formation of a seven-membered ring structure. The whole reactions are favorable thermodynamically and kinetically. Moreover, the major products have been verified by ab initio molecular dynamics simulations. The distinct IR spectra and hyperfine coupling constants of the major products can provide some help for their experimental detection and identification. In addition, the reactivity of the CH radical toward the F- and Br-substituted TCDDs has also been investigated. Hopefully, the present findings can provide new insights into the reactivity of the CH radical in the transformation of TCDD-like dioxins.

scholarly journals Ro-vibrational averaging of the isotropic hyperfine coupling constant for the methyl radical

2015 ◽  
Vol 143 (24) ◽  
pp. 244306 ◽  
Author(s):  
Ahmad Y. Adam ◽  
Andrey Yachmenev ◽  
Sergei N. Yurchenko ◽  
Per Jensen
Keyword(s):  
Hyperfine Coupling ◽  
Hyperfine Coupling Constant ◽  
Coupling Constant ◽  
Methyl Radical ◽  
Isotropic Hyperfine Coupling
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