菊池 修

Ab initio spin-orbit coupling SCF calculation of parity-violating energy of chiral molecules 

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 589(590) 183-193 2002年8月  

Reaction space map representation of the chlorination/dechlorination reactions of polychlorobenzenes 

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES 42(2) 284-289 2002年3月  

Ab initio MO GB analysis of the solvent effect on the electronic structure of push-pull diazenes in the cis-trans isomerization reaction 

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 543 233-241 2001年6月  

Ab initio GB study of the acid-catalyzed cis-trans isomerization of methyl yellow and methyl orange in aqueous solution 

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 542 255-262 2001年6月  

MC/AMI-SCI study of the effect of hydration shells on the nitrogen hyperfine coupling constant of the (CH3)(2)NO radical in aqueous solution 

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 540 63-68 2001年5月  

Ab initio and DFT Calculations of Tetrachlorodibenzo-p-dioxins 

JCPE Journal 13, 251-254(4) 251-254 2001年  

A new method of determining the nonempirical potential functions-application to an ionic fragmentation reaction of tert-butyl chloride in aqueous solution 

JOURNAL OF PHYSICAL CHEMISTRY A 104(33) 7840-7846 2000年8月  

Ab initio GB study of conformational space of D-glyceraldehyde in aqueous solution 

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 496 145-152 2000年1月  

MC/MO study of the electronic structure and hyperfine coupling constant of the nitrogen of the (CH3)(2)NO radical in hydrogen-bonding and non-hydrogen-bonding solvents 

JOURNAL OF PHYSICAL CHEMISTRY A 103(45) 9132-9137 1999年11月  

Calculation of the parity-violating energy by using the generalized spin-orbitals obtained by the SCF calculation including the spin-orbit coupling interaction 

JCPE Journal 11(3) 165-170 1999年  

Ab initio conformational analysis of 1,5-dithiacyclooctane, 1,5-diselenacyclooctane, and 1,5-ditelluracyclooctane. 

Heteroatom Chemistry 10(2) 159-166 1999年  

Monte Carlo and molecular orbital study of solvent effect on the electronic structure and hyperfine coupling constants of the (CH3)(2)NO radical: the effect of electron transfer between the solute and solvent molecules 

CHEMICAL PHYSICS 232(1-2) 1-7 1998年6月  

Ab initio GB study of chemical intermediates in solution; Ethylenesulfonium ion in hydrolysis of 2-chloroethyl methyl sulfide 

HETEROATOM CHEMISTRY 9(5) 503-510 1998年