검색결과 : 12건
| No. | Article |
|---|---|
| 1 |
Fragment molecular orbital-based molecular dynamics (FMO-MD) method with MP2 gradient Mochizuki Y, Nakano T, Komeiji Y, Yamashita K, Okiyama Y, Yoshikawa H, Yamataka H Chemical Physics Letters, 504(1-3), 95, 2011 |
| 2 |
Reaction Pathways and Possible Path Bifurcation for the Schmidt Reaction Katori T, Itoh S, Sato M, Yamataka H Journal of the American Chemical Society, 132(10), 3413, 2010 |
| 3 |
How does an S(N)2 reaction take place in solution? Full ab initio MD simulations for the hydrolysis of the methyl diazonium ion Sato M, Yamataka H, Komeiji Y, Mochizuki Y, Ishikawa T, Nakano T Journal of the American Chemical Society, 130(8), 2396, 2008 |
| 4 |
A fully quantum mechanical simulation study on the lowest n-pi(*) state of hydrated formaldehyde Mochizuki Y, Komeiji Y, Ishikawa T, Nakano T, Yamataka H Chemical Physics Letters, 437(1-3), 66, 2007 |
| 5 |
Ring cleavage of aziridines by difluoroamine: Mechanistic insights from ab initio and DFT study Kalaiselvan A, Ammal SC, Venuvanalingam P, Yamataka H Journal of Physical Chemistry A, 109(21), 4829, 2005 |
| 6 |
Analysis of borderline substitution/electron transfer pathways from direct ab initio MD simulations Yamataka H, Aida M, Dupuis M Chemical Physics Letters, 353(3-4), 310, 2002 |
| 7 |
Calculated pK(Enol) values for beta,beta-diarylacetic acids and beta,beta-diarylacetaldehydes. Effect of steric bulk of substituents on the relative stability of enols of carboxylic acids and aldehydes Yamataka H, Rappoport Z Journal of the American Chemical Society, 122(40), 9818, 2000 |
| 8 |
Does nitroalkane anomaly exist in the gas phase? Yamataka H, Mustanir, Mishima M Journal of the American Chemical Society, 121(43), 10223, 1999 |
| 9 |
Theoretical calculations on the Wittig reaction revisited Yamataka H, Nagase S Journal of the American Chemical Society, 120(30), 7530, 1998 |
| 10 |
On the mechanism of addition of lithium pinacolone enolate to benzaldehyde: Polar or electron transfer? Yamataka H, Sasaki D, Kuwatani Y, Mishima M, Tsuno Y Journal of the American Chemical Society, 119(42), 9975, 1997 |