scholarly journals Theoretical Investigation of the Reaction Mechanism of the Guaiacol Hydrogenation over a Pt(111) Catalyst

ACS Catalysis ◽  
2015 ◽  
Vol 5 (4) ◽  
pp. 2423-2435 ◽  
Author(s):  
Jianmin Lu ◽  
Sina Behtash ◽  
Osman Mamun ◽  
Andreas Heyden
Keyword(s):  
Reaction Mechanism ◽  
Theoretical Investigation

The ability of a zinc pyrrolidine complex to catalyze the synthesis of cyclic carbonates from carbon dioxide and epoxides: a mechanistic theoretical investigation

2017 ◽  
Vol 46 (28) ◽  
pp. 9030-9035 ◽  
Author(s):  
Tiziana Marino ◽  
Fortuna Ponte ◽  
Gloria Mazzone ◽  
Emilia Sicilia ◽  
Marirosa Toscano ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Reaction Mechanism ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Cyclic Carbonates ◽  
Functional Level

The reaction mechanism for the synthesis of cyclic carbonates from carbon dioxide and epoxides catalyzed by a zinc pyrrolidine complex has been elucidated using the density functional level of theory.

Theoretical Investigation of the Reaction Mechanism of the Dinuclear Zinc Enzyme Dihydroorotase

2008 ◽  
Vol 14 (14) ◽  
pp. 4287-4292 ◽  
Author(s):  
Rong-Zhen Liao ◽  
Jian-Guo Yu ◽  
Frank M. Raushel ◽  
Fahmi Himo
Keyword(s):  
Reaction Mechanism ◽  
Theoretical Investigation ◽  
Zinc Enzyme

A Theoretical Investigation on the Reaction Mechanism of the C9H12+·Side-chain Decomposition

2009 ◽  
Vol 27 (4) ◽  
pp. 660-664
Author(s):  
Xueli CHENG ◽  
Yanyun ZHAO ◽  
Feng LI ◽  
Dongsheng ZHANG
Keyword(s):  
Reaction Mechanism ◽  
Theoretical Investigation ◽  
Side Chain ◽  
Chain Decomposition

Theoretical investigation on the hydrogen evolution reaction mechanism at MoS2 heterostructures: the essential role of the 1T/2H phase interface

2020 ◽  
Vol 10 (2) ◽  
pp. 458-465 ◽  
Author(s):  
Tian Zhang ◽  
Houyu Zhu ◽  
Chen Guo ◽  
Shoufu Cao ◽  
Chi-Man Lawrence Wu ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Dft Calculations ◽  
Hydrogen Evolution ◽  
Theoretical Investigation ◽  
Hydrogen Evolution Reaction ◽  
Basal Plane ◽  
Essential Role ◽  
Phase Interface

DFT calculations have been performed to study the HER mechanism at 1T/2H MoS2 heterostructures. The HER activity along the 1T/2H phase interface is comparable with those at the Mo-edge of 2H MoS2 and the basal plane of 1T MoS2.

scholarly journals Theoretical investigation on the effect of the ligand on bis-silylation of C(sp)–C(sp) by Ni complexes

RSC Advances ◽  
2022 ◽  
Vol 12 (2) ◽  
pp. 1005-1010
Author(s):  
Li Hui ◽  
He Yuhan ◽  
Wang Jiaqi
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Transition Metal ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Active Catalyst ◽  
Organic Ligand ◽  
Organic Complex ◽  
Functional Theory ◽  
Rate Determining Step

Density functional theory (DFT) is used to study the bis-silylation of alkynes catalyzed by a transition metal nickel–organic complex; the active catalyst, the organic ligand, the reaction mechanism, and rate-determining step are discussed in this paper.

Mechanistic investigation of trimethylamine-N-oxide reduction catalysed by biomimetic molybdenum enzyme models

2016 ◽  
Vol 18 (12) ◽  
pp. 8428-8436 ◽  
Author(s):  
M. Fortino ◽  
T. Marino ◽  
N. Russo ◽  
E. Sicilia
Keyword(s):  
Reaction Mechanism ◽  
Theoretical Investigation ◽  
Reduction Reaction ◽  
Oxide Reduction ◽  
Enzyme Models ◽  
Mechanistic Investigation ◽  
Structural Analogues ◽  
Molybdenum Enzyme

In this paper, we report a theoretical investigation of the reduction reaction mechanism of Me3NO using molybdenum containing systems that are functional and structural analogues of trimethylamine N-oxide reductase mononuclear molybdenum enzyme.

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