Premium
Cover Image, Volume 39, Issue 26
Publication year - 2018
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.25024
Subject(s) - cover (algebra) , basis (linear algebra) , citation , image (mathematics) , computer science , atom (system on chip) , computation , volume (thermodynamics) , quantum chemical , transformation (genetics) , information retrieval , algorithm , chemistry , mathematics , library science , artificial intelligence , physics , quantum mechanics , geometry , molecule , engineering , parallel computing , mechanical engineering , biochemistry , gene
In chemical reactions, the relative importance of each atom varies. Some are spectators; and others dramatically change their electronic configurations with the transformation. The cover image provided by Paul Zimmerman and Maxwell Li for their article on page 2153, shows the importance of each atom to a reaction of two heterocyclic rings, as determined by a new algorithm called the Stepwise Basis Builder. This technique not only makes clear the relative importance of each atom to a reaction, but leads to an effective means for choosing electronic basis sets for quantum chemical computations. DOI: 10.1002/jcc.25363