Theoretical prediction of rate constant of some N-phenylacetamide substitutes reactions with chloramine-T using ab-initio and statistical calculations

Ab-initio and Statistical Calculations to predict the Rate Constant of Several Ethers Reactions with Chloramine-T

JOURNAL OF EDUCATION AND SCIENCE ◽

10.33899/edusj.2021.126884.1196 ◽

2021 ◽

Vol 30 (5) ◽

pp. 178-186

Author(s):

Ahmed Sadoon ◽

Ayman Mohamed Taib

Keyword(s):

Ab Initio ◽

Rate Constant ◽

Chloramine T

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Ab Initio Studies of ClOxReactions: VI. Theoretical Prediction of Total Rate Constant and Product Branching Probabilities for the HO2+ ClO Reaction

The Journal of Physical Chemistry A ◽

10.1021/jp0221237 ◽

2003 ◽

Vol 107 (19) ◽

pp. 3841-3850 ◽

Cited By ~ 21

Author(s):

Z. F. Xu ◽

R. S. Zhu ◽

M. C. Lin

Keyword(s):

Theoretical Prediction ◽

Ab Initio ◽

Rate Constant ◽

Total Rate ◽

Product Branching

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Master equation lumping for multi-well potential energy surfaces: a bridge between ab initio based rate constant calculations and large kinetic mechanisms

Chemical Engineering Journal ◽

10.1016/j.cej.2021.129954 ◽

2021 ◽

pp. 129954

Author(s):

Luna Pratali Maffei ◽

Matteo Pelucchi ◽

Carlo Cavallotti ◽

Andrea Bertolino ◽

Tiziano Faravelli

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Master Equation ◽

Rate Constant ◽

Potential Energy Surfaces ◽

Kinetic Mechanisms ◽

Energy Surfaces

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The NCO + NO Reaction Revisited: Ab Initio MO/VRRKM Calculations for Total Rate Constant and Product Branching Ratios

The Journal of Physical Chemistry A ◽

10.1021/jp002637a ◽

2000 ◽

Vol 104 (46) ◽

pp. 10807-10811 ◽

Cited By ~ 22

Author(s):

Rongshun Zhu ◽

M. C. Lin

Keyword(s):

Ab Initio ◽

Rate Constant ◽

Branching Ratios ◽

Total Rate ◽

Ab Initio Mo ◽

Product Branching

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ChemInform Abstract: An ab initio Determination of the Rate Constant for H2+ CN -→ H + HCN

Chemischer Informationsdienst ◽

10.1002/chin.198633121 ◽

1986 ◽

Vol 17 (33) ◽

Author(s):

A. F. WAGNER ◽

R. A. BAIR

Keyword(s):

Ab Initio ◽

Rate Constant

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Ab initio calculation of the ground (1A′) potential energy surface and theoretical rate constant for the Si+O2→SiO+O reaction

The Journal of Chemical Physics ◽

10.1063/1.1594172 ◽

2003 ◽

Vol 119 (8) ◽

pp. 4237-4250 ◽

Cited By ~ 17

Author(s):

F. Dayou ◽

A. Spielfiedel

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Rate Constant ◽

Ab Initio Calculation ◽

Energy Surface

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ChemInform Abstract: Theoretical Prediction of the Structure and Nonrigidity of B7H- 8. Application of the ab initio/IGLO/NMR Method.

ChemInform ◽

10.1002/chin.199320004 ◽

2010 ◽

Vol 24 (20) ◽

pp. no-no

Author(s):

A. M. MEBEL ◽

O. P. CHARKIN ◽

P. VON RAGUE SCHLEYER

Keyword(s):

Theoretical Prediction ◽

Ab Initio ◽

Nmr Method

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Ab Initio Study on Molecular and Thermodynamic Properties of Water: A Theoretical Prediction of pKwover a Wide Range of Temperature and Density

The Journal of Physical Chemistry B ◽

10.1021/jp9911806 ◽

1999 ◽

Vol 103 (31) ◽

pp. 6596-6604 ◽

Cited By ~ 23

Author(s):

Hirofumi Sato ◽

Fumio Hirata

Keyword(s):

Thermodynamic Properties ◽

Theoretical Prediction ◽

Ab Initio ◽

Ab Initio Study ◽

Wide Range

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Ab Initio Study on the Oxidation of NCN by O (3P): Prediction of the Total Rate Constant and Product Branching Ratios†

The Journal of Physical Chemistry A ◽

10.1021/jp068991b ◽

2007 ◽

Vol 111 (29) ◽

pp. 6766-6771 ◽

Cited By ~ 32

Author(s):

R. S. Zhu ◽

M. C. Lin

Keyword(s):

Ab Initio ◽

Rate Constant ◽

Branching Ratios ◽

Ab Initio Study ◽

Total Rate ◽

Product Branching

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Dissociation Rate Constant of the Hydrogen Fluoride Dimer by the ab Initio Anharmonic RRKM Theory†

The Journal of Physical Chemistry A ◽

10.1021/jp9044379 ◽

2009 ◽

Vol 113 (52) ◽

pp. 14664-14669 ◽

Cited By ~ 19

Author(s):

L. Yao ◽

A. M. Mebel ◽

S. H. Lin

Keyword(s):

Ab Initio ◽

Rate Constant ◽

Hydrogen Fluoride ◽

Dissociation Rate ◽

Dissociation Rate Constant ◽

Rrkm Theory

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