scholarly journals The reactions of N-methylformamide and N,N-dimethylformamide with OH and their photo-oxidation under atmospheric conditions: experimental and theoretical studies

2015 ◽  
Vol 17 (10) ◽  
pp. 7046-7059 ◽  
Author(s):  
Arne Joakim C. Bunkan ◽  
Jens Hetzler ◽  
Tomáš Mikoviny ◽  
Armin Wisthaler ◽  
Claus J. Nielsen ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Laser Photolysis ◽  
Atmospheric Oxidation ◽  
Rate Theory ◽  
Theoretical Studies ◽  
Smog Chamber ◽  
Atmospheric Conditions ◽  
Photo Oxidation ◽  
Statistical Rate Theory ◽  
Experimental And Theoretical Studies

The atmospheric oxidation of amides is studied with a combination of laser photolysis and smog chamber experiments along with quantum chemical and statistical rate theory calculations.

The pyrolysis of 2-methylfuran: a quantum chemical, statistical rate theory and kinetic modelling study

2014 ◽  
Vol 16 (11) ◽  
pp. 5349 ◽  
Author(s):  
Kieran P. Somers ◽  
John M. Simmie ◽  
Wayne K. Metcalfe ◽  
Henry J. Curran
Keyword(s):  
Quantum Chemical ◽  
Kinetic Modelling ◽  
Rate Theory ◽  
Statistical Rate Theory ◽  
Modelling Study

Quantum Chemical and Statistical Rate Theory Studies of the Vinyl Hydroperoxides Formed in trans-2-Butene and 2,3-Dimethyl-2-butene Ozonolysis

2018 ◽  
Vol 122 (9) ◽  
pp. 2485-2502 ◽  
Author(s):  
Keith T. Kuwata ◽  
Lina Luu ◽  
Alexander B. Weberg ◽  
Ke Huang ◽  
Austin J. Parsons ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Rate Theory ◽  
Statistical Rate Theory ◽  
In Trans

Atomistic investigation on the kinetics behavior of vapour adsorption and cluster evolutions using statistical rate theory approach

2021 ◽  
Author(s):  
Xiang Wei ◽  
Chunmei Wu ◽  
Yourong Li
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Solid Surface ◽  
Rate Theory ◽  
Theoretical Studies ◽  
Theory Approach ◽  
Statistical Rate Theory ◽  
Vapour Adsorption ◽  
Isothermal System ◽  
Dynamics Simulations

The kinetics behavior of vapor adsorption on solid surface in an isobaric-isothermal system are investigated by means of molecular dynamics simulations combined with theoretical studies through statistical rate theory approach....

scholarly journals Deeper insight into the properties of the newly synthesized macrocycles as drug receptors – some preliminary quantum chemical studies

2017 ◽  
Vol 41 (2) ◽  
pp. 521-529 ◽  
Author(s):  
Anna Ignaczak ◽  
Stanisław Porwański ◽  
Michalina Szyszka
Keyword(s):  
Quantum Chemical ◽  
Theoretical Studies ◽  
Chemical Studies ◽  
Quantum Chemical Studies ◽  
Drug Receptors ◽  
Experimental And Theoretical Studies ◽  
Insight Into

We present the results of our experimental and theoretical studies on 1,10-N,N′-bis-(β-d-ureidocellobiosyl)-4,7,13-trioxa-1,10-diazacyclopentadecane, its complex with aspirin and the corresponding host–guest interactions.

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