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Isodesmic reaction

Known as: Isodesmic, Isodesmic equation, Isodesmic reactions 
An isodesmic reaction is a chemical reaction in which the type of chemical bonds broken in the reactant are the same as the type of bonds formed in… 
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Related topics

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Computational chemistry

Papers overview

Semantic Scholar uses AI to extract papers important to this topic.
2015
2015
Supramolecular gels in crystal engineering
What is a Supramolecular Gel and why the link to CrystEngComm? This question brings this editorial to the main purpose of this… 
2014
2014
Computational studies on gas phase polyborate anions
2012
2012
Quantum-chemical Investigation of Substituted s-Tetrazine Derivatives as Energetic Materials
s-Tetrazine is the essential candidate of many energetic compounds due to its high nitrogen content, enthalpy of formation and… 
2008
2008
Theoretical Studies on the Thermodynamic Product Size Distribution in Nucleation−Elongation Polymerization under Imbalanced Stoichiometry
Three different models are developed to calculate the thermodynamic product size distribution in a nucleation−elongation… 
2005
2005
Thermochemical and kinetic analysis of the allyl radical with O2 reaction system
2005
2005
Carbon–hydrogen bond dissociation enthalpies in ethers: a theoretical study
2001
2001
The CH3+ HO2Reaction: First-Principles Prediction of Its Rate Constant and Product Branching Probabilities
The reaction of the CH3 radical with HO2 has been investigated by means of ab initio molecular orbital theory and variational… 
Highly Cited
2001
Highly Cited
2001
Photodetachment Imaging Studies of the Electron Affinity of CF3
The photoelectron spectra of the trifluoromethyl anion, CF3-, at 355 and 258 nm are reported. Simulation of the partially… 
1992
1992
Fulvenones and isoelectronic diazocyclopolyenes : theoretical studies of structures and stabilization
Isodesmic energy comparisons of 6-31G*//6-31G* calculations for the fulvenes 1-3 and fulvenones 4-6 show significant… 
Highly Cited
1981
Highly Cited
1981
Macrochelate formation in monomeric metal ion complexes of nucleoside 5'-triphosphates and the promotion of stacking by metal ions. Comparison of the self-association of purine and pyrimidine 5…
The concentration dependence of the chemical shifts of the protons H-2, H-8, and H-I’ or H-5, H-6, and H-1’ of A T P , I T P… 
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