The relative reactivity of a series of nucleophiles that includes ethylene, sulfides, sulfoxides, amines, and phosphines toward dioxirane, dimethyldioxirane, carbonyloxide and dimethylcarbonyloxide has been U U Ž . U examined at the MP4r6-31G rrMP2r6-31G , QCISD T r6-31G rrMP2r631G , and B3-LYPr6-31G levels of theory. The barriers for the oxidations with Ž . dimethyldioxirane are higher up to 2...

Shanghai Engineering Research Center of Molecular Therapeutics and New Drug Development, School of Chemistry andMolecular Engineering, East ChinaNormal University, 3663 North Zhongshan Road, Shanghai 200062, China. New York University (NYU)–East China Normal University Center for Computational Chemistry at NYU Shanghai, Shanghai 200062, China. *Corresponding author. Email: [email protected] ...

Opposing evidence exists for the source of hydrogen ions (H+) during ketoacidosis. Organic and computational chemistry using dissociation constants alpha equations all pertinent ionizable metabolites were used to (1) document atomic changes in chemical reactions ketogenesis ketolysis (2) identify sources quantify added fractional (~) H+ exchange (~H+e). All computations performed pH conditions ...

: This paper introduces a subdomain chemistry format for storing computational chemistry data called CompChem. It has been developed based on the design, concepts and methodologies of Chemical Markup Language (CML) by adding computational chemistry semantics on top of the CML Schema. The format allows a wide range of ab initio quantum chemistry calculations of individual molecules to be stored....

Computational studies have attracted the attention of researchers to understand the structural behavior of the molecules. These methods grade complex systems for novel properties with new predictions in areas of physics, chemistry and biology useful for conduct of experimental studies. Nanoparticles in present day technologies have become integral part in diverse areas of science mostly with me...