perturbation order
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scholarly journals Effects of perturbation order and basis set on alchemical predictions

2020 ◽  
Vol 153 (14) ◽  
pp. 144118
Author(s):  
Giorgio Domenichini ◽  
Guido Falk von Rudorff ◽  
O. Anatole von Lilienfeld
Keyword(s):  
Basis Set ◽  
Perturbation Order

scholarly journals A study case for the analysis of asymptotic expansions beyond the tQSSA for inhibitory mechanisms in enzyme kinetics.

2019 ◽  
Vol 10 (1) ◽  
pp. 162-181
Author(s):  
A. M. Bersani ◽  
A. Borri ◽  
A. Milanesi ◽  
G. Tomassetti ◽  
P. Vellucci
Keyword(s):  
Singular Perturbation ◽  
Enzyme Kinetics ◽  
Chemical Reaction ◽  
Asymptotic Expansions ◽  
Competitive Inhibition ◽  
Perturbation Techniques ◽  
Inhibitory Mechanisms ◽  
Perturbation Order ◽  
Study Case ◽  
Uniform Expansions

Abstract In this paper we study the model of the chemical reaction of fully competitive inhibition and determine the appropriate parameter ∊ (related to the chemical constants of the model), for the application of singular perturbation techniques. We determine the inner and the outer solutions up to the first perturbation order and the uniform expansions. Some numerical results are discussed.

Extended coupled cluster through nth perturbation order for molecular response properties: A comparative study

2013 ◽  
Vol 417 ◽  
pp. 45-51
Author(s):  
Jitendra Gupta ◽  
P.U. Manohar ◽  
Aryya Ghosh ◽  
Nayana Vaval ◽  
Sourav Pal
Keyword(s):  
Comparative Study ◽  
Coupled Cluster ◽  
Molecular Response ◽  
Response Properties ◽  
Perturbation Order
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