Potential energy surface and kinetics of the helix–coil transition in a 33-peptide

2007 ◽  
Vol 118 (1) ◽  
pp. 25-34 ◽  
Author(s):  
Giorgia Brancolini ◽  
Alessandro Venturini ◽  
Francesco Zerbetto
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Coil Transition ◽  
Kinetics Of

Dynamics and kinetics of the Si(1D) + H2/D2 reactions on a new global ab initio potential energy surface

2021 ◽  
Vol 23 (10) ◽  
pp. 6141-6153
Author(s):  
Jianwei Cao ◽  
Yanan Wu ◽  
Haitao Ma ◽  
Zhitao Shen ◽  
Wensheng Bian
Keyword(s):  
Molecular Dynamics ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Quantum Dynamics ◽  
Energy Surface ◽  
Molecular Dynamics Calculations ◽  
Ring Polymer ◽  
Ring Polymer Molecular Dynamics ◽  
Kinetics Of

Quantum dynamics and ring polymer molecular dynamics calculations reveal interesting dynamical and kinetic behaviors of an endothermic complex-forming reaction.

Dynamics and kinetics of the OH + HO2 → H2O + O2 (1Δg) reaction on a global full-dimensional singlet-state potential energy surface

2020 ◽  
Vol 22 (45) ◽  
pp. 26330-26339
Author(s):  
Xiaoxiao Lu ◽  
Bina Fu ◽  
Dong H. Zhang
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Singlet State ◽  
Reaction Dynamics ◽  
State Potential ◽  
Kinetics Of

The reaction dynamics and kinetics of OH + HO2 → H2O + O2 on the singlet state were revealed by theory, based on an accurate full-dimensional PES.

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.

Kinetics of the reaction between hydroxyl and hydroperoxyl on the singlet potential energy surface

1991 ◽  
Vol 95 (18) ◽  
pp. 6784-6792 ◽  
Author(s):  
Carlos Gonzalez ◽  
John Theisen ◽  
Ling Zhu ◽  
H. Bernhard Schlegel ◽  
William L. Hase ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Singlet Potential Energy Surface ◽  
Kinetics Of

Comment on “Atmospheric oxidation reactions of imidazole initiated by hydroxyl radicals: kinetics and mechanism of reactions and atmospheric implications” by Safaei et al., Phys. Chem. Chem. Phys., 2019, 21, 8445

2019 ◽  
Vol 21 (37) ◽  
pp. 21162-21165 ◽  
Author(s):  
Tam V.-T. Mai ◽  
Lam K. Huynh
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Chemical Kinetics ◽  
Hydroxyl Radicals ◽  
Energy Surface ◽  
Chem Phys ◽  
Rate Model ◽  
Oxidation Reactions ◽  
Kinetics Of ◽  
Phys Chem Chem Phys

This communication resolves the disagreement in the chemical kinetics of the imidazole + OH reaction using a more rigorous master equation/Rice–Ramsperger–Kassel–Marcus rate model on a more comprehensive potential energy surface.

Kinetics of the reaction between hydroxyl and hydroperoxo on the triplet potential energy surface

1992 ◽  
Vol 96 (4) ◽  
pp. 1767-1774 ◽  
Author(s):  
Carlos Gonzalez ◽  
John Theisen ◽  
H. Bernhard Schlegel ◽  
William L. Hase ◽  
E. W. Kaiser
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Kinetics Of

Kinetic study of the OH + HO2 → H2O + O2 reaction using ring polymer molecular dynamics and quantum dynamics

2020 ◽  
Vol 22 (41) ◽  
pp. 23657-23664
Author(s):  
Yang Liu ◽  
Hongwei Song ◽  
Jun Li
Keyword(s):  
Molecular Dynamics ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Kinetic Study ◽  
Quantum Dynamics ◽  
Energy Surface ◽  
Title Reaction ◽  
Ring Polymer ◽  
Ring Polymer Molecular Dynamics ◽  
Kinetics Of

The kinetics of the title reaction is studied by running the ring polymer molecular dynamics and quantum dynamics on an accurate potential energy surface.

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