scholarly journals Monitoring the Kinetics of Internal Donor Clean-up from Ziegler–Natta Catalytic Surfaces: An Integrated Experimental and Computational Study

2020 ◽  
Vol 124 (26) ◽  
pp. 14245-14252
Author(s):  
Antonio Vittoria ◽  
Giuseppe Antinucci ◽  
Francesco Zaccaria ◽  
Roberta Cipullo ◽  
Vincenzo Busico
Keyword(s):  
Computational Study ◽  
Catalytic Surfaces ◽  
Internal Donor ◽  
Kinetics Of

scholarly journals Corrections to Monitoring the Kinetics of Internal Donor Clean-up from Ziegler–Natta Catalytic Surfaces: An Integrated Experimental and Computational Study

2020 ◽  
Vol 124 (37) ◽  
pp. 20614-20615
Author(s):  
Antonio Vittoria ◽  
Giuseppe Antinucci ◽  
Francesco Zaccaria ◽  
Roberta Cipullo ◽  
Vincenzo Busico
Keyword(s):  
Computational Study ◽  
Catalytic Surfaces ◽  
Internal Donor ◽  
Kinetics Of

scholarly journals Computational study on the mechanisms and kinetics of the CH2BrO2 + ClO reaction in the atmosphere

RSC Advances ◽  
2020 ◽  
Vol 10 (41) ◽  
pp. 24308-24318
Author(s):  
Yunju Zhang ◽  
Yizhen Tang ◽  
Bing He
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Computational Study ◽  
Energy Surfaces ◽  
Kinetics Of

The singlet and triplet potential energy surfaces for the CH2BrO2 + ClO reaction are studied at the CCSD(T)/cc-pVTZ//B3LYP/6-311++G(d,p) level.

Theoretical–computational modelling of the temperature dependence of the folding–unfolding thermodynamics and kinetics: the case of a Trp-cage

2019 ◽  
Vol 21 (41) ◽  
pp. 23162-23168
Author(s):  
Marco D'Abramo ◽  
Sara Del Galdo ◽  
Andrea Amadei
Keyword(s):  
Temperature Dependence ◽  
Computational Study ◽  
Computational Modelling ◽  
Thermodynamics And Kinetics ◽  
Kinetics Of ◽  
Unfolding Thermodynamics

Here we present a theoretical–computational study of the thermodynamics and kinetics of an aqueous Trp-cage, a 20-residue long miniprotein.

Computational study on the mechanism and kinetics of Cl-initiated oxidation of vinyl acetate

2014 ◽  
Vol 94 ◽  
pp. 63-73 ◽  
Author(s):  
Jing Li ◽  
Haijie Cao ◽  
Dandan Han ◽  
Mingyue Li ◽  
Xin Li ◽  
...  
Keyword(s):  
Vinyl Acetate ◽  
Computational Study ◽  
Mechanism And Kinetics ◽  
Kinetics Of

Computational study on the mechanisms and kinetics of the CH2CCl + O2 reaction

2020 ◽  
Vol 98 (8) ◽  
pp. 395-402
Author(s):  
Yunju Zhang ◽  
Bing He ◽  
Yuxi Sun
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Pressure Dependence ◽  
Rate Constants ◽  
Reaction Mechanisms ◽  
Energy Surface ◽  
Computational Study ◽  
Tddft Calculations ◽  
Temperature And Pressure ◽  
Kinetics Of

The potential energy surface for the CH2CCl + O2 reaction has been investigated by using the CCSD(T)/cc-pVTZ//B3LYP/6-311++G(d,p) method. Two type reaction mechanisms have been located. The H-abstraction of CH2CCl by O2 generates CHCCl + HO2 surmounting a 20.86 kcal/mol barrier. The addition between O2 and CH2CCl proceeds to an intermediate CH2CClO2 (IM1t and IM1c) without a barrier, which can further dissociate or isomerize to various products with the complicated processes. The temperature and pressure dependence rate constants for the CH2CCl + O2 reaction were computed by means of multi-channel RRKM-TST theory. Moreover, TDDFT calculations imply that IM1t, IM1c, IM2, IM4, IM5t, and IM5c will photolyze under the sunlight.

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