Matches in SemOpenAlex for { <https://semopenalex.org/work/W2593007518> ?p ?o ?g. }
- W2593007518 endingPage "285" @default.
- W2593007518 startingPage "229" @default.
- W2593007518 abstract "It is now confirmed that the Zhu–Nakamura (ZN) theory of nonadiabatic transition is useful to investigate various nonadiabatic chemical dynamics. The theory, being one-dimensional, presents a whole set of analytical formulas that enables us to treat the dynamics efficiently. It is also quite significant that classically forbidden transitions can be dealt with analytically. The theory can be combined with the trajectory surface hopping (TSH) method (ZN-TSH) and is demonstrated to be useful to clarify the dynamics of not only simple tri-atomic reactions but also large chemical systems. The whole set of analytical formulas directly applicable to practical systems is summarised and the applications to polyatomic systems are illustrated. Examples of polyatomic molecules are , , indolylmaleimide, cyclohexadiene (CHD), and retinal. The Fortran code for the whole set of ZN formulas is provided in Appendix for the convenience of a reader who is interested in using them. The ZN-TSH method can be combined with the QM/MM method to clarify reaction dynamics in the surrounding environment. This is named as ZN-QM/MM-TSH. The particle-mesh Ewald (PME) method can also be combined with ZN-TSH to clarify reaction dynamics in solutions. This is named as ZN-PME-TSH. Formulations of these methods are presented together with practical applications. Examples treated by ZN-QM/MM-TSH are photoisomerization dynamics of retinal chromophore embedded in the protein environment. The differences in the isomerization mechanisms between rhodopsin and isorhodopsin are made clear. The faster and more efficient isomerization of rhodopsin compared to isorhodopsin is nicely reproduced. Examples of reactions in solutions are photoisomerizations of retinal and CHD. The experimentally observed long life time of the excited state of retinal is reproduced and is found to be due to the long-range solvation effect. The solvent dependent branching ratios of CHD:hexatriene (HT) are clarified for the ethanol and hexane solvents by the ZN-PME-TSH method. Both ZN-QM/MM-TSH and ZN-PME-TSH are thus demonstrated to be promising methods to deal with a wide range of nonadiabatic dynamics in large chemical and biological systems." @default.
- W2593007518 created "2017-03-16" @default.
- W2593007518 creator A5006451525 @default.
- W2593007518 creator A5086419028 @default.
- W2593007518 creator A5089590850 @default.
- W2593007518 date "2017-03-09" @default.
- W2593007518 modified "2023-10-16" @default.
- W2593007518 title "Clarification of nonadiabatic chemical dynamics by the Zhu-Nakamura theory of nonadiabatic transition: from tri-atomic systems to reactions in solutions" @default.
- W2593007518 cites W1079843221 @default.
- W2593007518 cites W1527423545 @default.
- W2593007518 cites W1531102271 @default.
- W2593007518 cites W1546386038 @default.
- W2593007518 cites W1778106359 @default.
- W2593007518 cites W1928755646 @default.
- W2593007518 cites W1964037433 @default.
- W2593007518 cites W1964443055 @default.
- W2593007518 cites W1968431034 @default.
- W2593007518 cites W1968921161 @default.
- W2593007518 cites W1969139108 @default.
- W2593007518 cites W1969456011 @default.
- W2593007518 cites W1970262320 @default.
- W2593007518 cites W1971774313 @default.
- W2593007518 cites W1972311257 @default.
- W2593007518 cites W1976773125 @default.
- W2593007518 cites W1977557265 @default.
- W2593007518 cites W1977812471 @default.
- W2593007518 cites W1979919842 @default.
- W2593007518 cites W1981659415 @default.
- W2593007518 cites W1981685640 @default.
- W2593007518 cites W1981762196 @default.
- W2593007518 cites W1982166942 @default.
- W2593007518 cites W1982189167 @default.
- W2593007518 cites W1982642195 @default.
- W2593007518 cites W1983024090 @default.
- W2593007518 cites W1985707597 @default.
- W2593007518 cites W1986862984 @default.
- W2593007518 cites W1987315789 @default.
- W2593007518 cites W1990335966 @default.
- W2593007518 cites W1990526375 @default.
- W2593007518 cites W1990532215 @default.
- W2593007518 cites W1990690596 @default.
- W2593007518 cites W1992145745 @default.
- W2593007518 cites W1992624594 @default.
- W2593007518 cites W1995399906 @default.
- W2593007518 cites W1997151511 @default.
- W2593007518 cites W1998056131 @default.
- W2593007518 cites W2000485464 @default.
- W2593007518 cites W2002621406 @default.
- W2593007518 cites W2002993983 @default.
- W2593007518 cites W2003594485 @default.
- W2593007518 cites W2004511642 @default.
- W2593007518 cites W2008196603 @default.
- W2593007518 cites W2009538472 @default.
- W2593007518 cites W2011037037 @default.
- W2593007518 cites W2011348214 @default.
- W2593007518 cites W2011470167 @default.
- W2593007518 cites W2012159256 @default.
- W2593007518 cites W2013713366 @default.
- W2593007518 cites W2014030003 @default.
- W2593007518 cites W2014534839 @default.
- W2593007518 cites W2015351667 @default.
- W2593007518 cites W2015688756 @default.
- W2593007518 cites W2021278346 @default.
- W2593007518 cites W2022368043 @default.
- W2593007518 cites W2024524738 @default.
- W2593007518 cites W2026142881 @default.
- W2593007518 cites W2028554965 @default.
- W2593007518 cites W2029539632 @default.
- W2593007518 cites W2031712735 @default.
- W2593007518 cites W2031904472 @default.
- W2593007518 cites W2032379256 @default.
- W2593007518 cites W2035425942 @default.
- W2593007518 cites W2035687084 @default.
- W2593007518 cites W2036292843 @default.
- W2593007518 cites W2038922877 @default.
- W2593007518 cites W2039110759 @default.
- W2593007518 cites W2043548222 @default.
- W2593007518 cites W2044132154 @default.
- W2593007518 cites W2046312527 @default.
- W2593007518 cites W2047280630 @default.
- W2593007518 cites W2047360634 @default.
- W2593007518 cites W2047713639 @default.
- W2593007518 cites W2047883084 @default.
- W2593007518 cites W2049397674 @default.
- W2593007518 cites W2053657992 @default.
- W2593007518 cites W2053745521 @default.
- W2593007518 cites W2054187863 @default.
- W2593007518 cites W2054316137 @default.
- W2593007518 cites W2055533268 @default.
- W2593007518 cites W2057707604 @default.
- W2593007518 cites W2060228006 @default.
- W2593007518 cites W2060391404 @default.
- W2593007518 cites W2060403438 @default.
- W2593007518 cites W2061010738 @default.
- W2593007518 cites W2063639336 @default.
- W2593007518 cites W2065926176 @default.
- W2593007518 cites W2067174909 @default.
- W2593007518 cites W2068920655 @default.