Description of changes in chemical bonding along the pathways of chemical reactions by deformation of the molecular electrostatic potential
Sign Up to like & getrecommendations! Published in 2025 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-024-06239-x
Abstract: The analysis of the changes in the electronic structure along intrinsic reaction coordinate (IRC) paths for model reactions: (i) ethylene + butadiene cycloaddition, (ii) prototype SN2 reaction Cl− + CH3Cl, (iii) HCN/CNH isomerization assisted by water, (iv) CO + HF… read more here.
Keywords: chemical bonding; mep; density; usepackage ... See more keywords
Solutions to a Periodic Nonlinear Differential Equation: Nonlinear Floquet Theorem
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DOI: 10.1007/s40819-017-0308-6
Abstract: Floquet’s theorem applied to Hill’s equation, is translated to its Ermakov pair, namely, the nonlinear amplitude differential equation with periodic parameter. The nonlinear version states that if $$\rho \left( z\right) $$ρz is a solution within… read more here.
Keywords: left right; differential equation; floquet theorem; rho left ... See more keywords