검색결과 : 8건
| 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 |
Three-body expansion and generalized dynamic fragmentation improve the fragment molecular orbital-based molecular dynamics (FMO-MD) Komeiji Y, Mochizuki Y, Nakano T Chemical Physics Letters, 484(4-6), 380, 2010 |
| 3 |
Fragment molecular orbital-based molecular dynamics (FMO-MD) simulations on hydrated Zn(II) ion Fujiwara T, Mochizuki Y, Komeiji Y, Okiyama Y, Mori H, Nakano T, Miyoshi E Chemical Physics Letters, 490(1-3), 41, 2010 |
| 4 |
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 |
| 5 |
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 |
| 6 |
Fragment molecular orbital calculations on large scale systems containing heavy metal atom Ishikawa T, Mochizuki Y, Nakano T, Amari S, Mori H, Honda H, Fujita T, Tokiwa H, Tanaka S, Komeiji Y, Fukuzawa K, Tanaka K, Miyoshi E Chemical Physics Letters, 427(1-3), 159, 2006 |
| 7 |
Fragment molecular orbital method: application to molecular dynamics simulation,'ab initio FMO-MD' Komeiji Y, Nakano T, Fukuzawa K, Ueno Y, Inadomi Y, Nemoto T, Uebaysai M, Fedorov DG, Kitaura K Chemical Physics Letters, 372(3-4), 342, 2003 |
| 8 |
Fragment molecular orbital method: analytical energy gradients Kitaura K, Sugiki SI, Nakano T, Komeiji Y, Uebayasi M Chemical Physics Letters, 336(1-2), 163, 2001 |