Opening the Window for the Unknown Chemical World!
Automated Exploration of Reaction Pathways
--- Global Reaction Route Mapping ---
TIMES　OF　ACCESS　TO　THIS　PAGE　SINCE　2011/11/01.

　　　　

L: Chemical structures(EQ) are connected via transition structures (TS) and intrinsic reaction
   channels (IRC).                                                                            
   It has long been impossible to elucidate such reaction channels based on quantum mechanics 
   before the Global Reaction Route Mapping (GRRM) Method using an ADD-following SHS technique
   published in 2004 (K. Ohno and S. Maeda, Chem. Phys. Lett. 384, 277 (2004)).               

R：GRRM method discovers automatically monomolecular dissociation channels which directly    
   reveal bimolecular association channels yielding combined products.                        
   Carbon monoxide (CO) and methanol (CH3OH) are directly combined into acetic acid (CH3COOH).

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A new method has been developed for a theoretical exploration of the global reaction    
route map, though it had been believed to be impossible even by the use of the fastest  
computer in the world for billions of years. Anharmonic downward distortion (ADD) of    
potential energy surfaces has been discovered to behave as a "compass" indicating the   
way to chemical reactions. This is so to say the fundamental quantum principle of       
chemical reactions. This discovery enables us to elucidate how chemical compounds are   
produced from atoms and molecules and how one compound can be converted to other ones,  
and then we can now obtain the global map of chemical reactions, which had long remained
mysteries. The discovery of the fundamental quantum principle of chemical reactions     
opens the window for the unknown chemical world, and varieties of new chemical science  
and technology will surely be developed.                                                

We must maintain valuable environments on the earth, and we need to pursuit the desirous
future of mankind. For such purposes, without any loss of resources and any production  
of dangerous matters destroying environments, problematic reactions need to be replaced 
by sustainable green chemistry. The atom economy without any loss of atoms should be    
realized. It has been very difficult to find out ideal reactions by traditional ways of 
chemistry, experiments and experiences, but now the fundamental quantum principle of    
chemical reactions can  be used to explore valuable novel reactions in an automated     
procedures by computers.                                                                

Scaled hypersphere search (SHS) method based on the fundamental quantum principle of    
chemical reactions has been installed in the GRRM program, this program has been applied
to removing various difficulties so far seemed to be impossible to be overcome. The SHS 
method has been applied to development of catalysts such as asymmetric catalysts as well
as elucidation of D-L transformation mechanisms of amino acids, and the window leading  
to the unknown chemistry is now opened to us. The GRRM program based on the SHS method  
is now enhancing its importance toward the world standard. The SHS method has been      
introduced as a unique approach exploring reaction channels globally in an international
textbook of computational chemistry, "Introduction to Computational Chemistry: 2nd Ed.  
written by Frank Jensen (2007)".