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
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).
The Society of Reaction Path Search
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[ Lists of Academic Papers ] [ List of Academic Lectures ]
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)".
Introduction to GRRM11 (PDF 1.8 MB)
Guide to GRRM1.22: The SHS Method and a Compass of the Chemical World
Guide to GRRM1.22: Applied Examples, Essence of the Program and the User Registration
Pamphlet of GRRM1.00 (PDF: 1.51 MB)
In the above pamphlet, brief guides to GRRM1.00 (Feb.20, 2007) were described. GRRM1.22
is an improved version with some new functions. which has been released as a standard
verison for academic applications.
Initially, only Gaussian 03 can be used for GRRM 1.00, but later versions can be used
with Gaussian09 as well, and also Molpro and Gamess can be employed, though a data
transformation program between g03/g09 and Molpro or Gamess. Many other program packages
yielding an energy for each geometrical structure can also be used.
New ! A new version GRRM11, which contains most functions of developer versions, has
been released for academic usages since 1 Nov, 2011.
GRRM11 can be operated very efficiently in a parallel mode for global searches of stable
geometries and transition structures. Conical intersections and seams of crossing can be
searched very efficiently.
Further, microiteration techniques are incorporated for QM/MM calculations.
GRRM programs can be used for academic research and education, after application to the
E-mail address given in the bottom of this page.
Symposium on Reaction Path Search 2012 2012.9.(17 or 21-22)
Symposium on Reaction Path Search 2011 2011.9.23-24
Symposium on Reaction Path Search 2010 2010.9.13
Symposium on Reaction Path Search 2009 2009.9.24-25
E-mail to: oh*no*k@m*.to*ho*ku.ac.jp (Remove * before use)