Prediction of gas phase thermodynamic function of polychlorinated dibenzo-p-dioxins using DFT ZY Wang, ZC Zhai, LS Wang, JL Chen, O Kikuchi, T Watanabe
Journal of Molecular Structure: THEOCHEM 672 (1-3), 97-104, 2004
82 2004 DNA and estrogen receptor interaction revealed by fragment molecular orbital calculations T Watanabe, Y Inadomi, K Fukuzawa, T Nakano, S Tanaka, L Nilsson, ...
The Journal of Physical Chemistry B 111 (32), 9621-9627, 2007
45 2007 AB INITIO MO AND MONTE CARLO SIMULATION STUDY ON THE CONFORMATION OF L ‐ALANINE ZWITTERION IN AQUEOUS SOLUTIONO Kikuchi, T Watanabe, Y Ogawa, H Takase, O Takahashi
Journal of physical organic chemistry 10 (3), 145-151, 1997
43 1997 Ab initio GB study of the acid-catalyzed cis–trans isomerization of methyl yellow and methyl orange in aqueous solution M Azuki, K Morihashi, T Watanabe, O Takahashi, O Kikuchi
Journal of Molecular Structure: THEOCHEM 542 (1-3), 255-262, 2001
26 2001 Parallel Fock matrix construction with distributed shared memory model for the FMO‐MO method H Umeda, Y Inadomi, T Watanabe, T Yagi, T Ishimoto, T Ikegami, ...
Journal of computational chemistry 31 (13), 2381-2388, 2010
25 2010 Monte Carlo simulation study on the conformation and interaction of the glycine zwitterion in aqueous solution T Watanabe, K Hashimoto, H Takase, O Kikuchi
Journal of Molecular Structure: THEOCHEM 397 (1-3), 113-119, 1997
23 1997 Fragment molecular orbital (FMO) and FMO-MO calculations of DNA: accuracy validation of energy and interfragment interaction energy T Watanabe, Y Inadomi, H Umeda, K Fukuzawa, S Tanaka, T Nakano, ...
Journal of Computational and Theoretical Nanoscience 6 (6), 1328-1337, 2009
21 2009 Ab initio GB study of prebiotic synthesis of purine precursors from aqueous hydrogen cyanide: dimerization reaction of HCN in aqueous solution O Kikuchi, T Watanabe, Y Satoh, Y Inadomi
Journal of Molecular Structure: THEOCHEM 507 (1-3), 53-62, 2000
17 2000 DFT study of tetrachlorinated dibenzo-p-dioxins ZY Wang, YC Wu, K Osamu, W Toshio
ACTA CHIMICA SINICA-CHINESE EDITION- 61 (6), 840-845, 2003
16 2003 Calculation of systematic set of bond dissociation enthalpies of polyhalogenated benzenes T Watanabe, ZY Wang, O Takahashi, K Morihashi, O Kikuchi
Journal of Molecular Structure: THEOCHEM 682 (1-3), 63-72, 2004
15 2004 A hybrid parallel method for large sparse eigenvalue problems on a grid computing environment using Ninf-G/MPI T Sakurai, Y Kodaki, H Umeda, Y Inadomi, T Watanabe, U Nagashima
International Conference on Large-Scale Scientific Computing, 438-445, 2005
11 2005 CP violating effects in N Shitara, N Yamanaka, BK Sahoo, T Watanabe, BP Das
Journal of High Energy Physics volume 2021, Article number: 124 (2021) https …, 2021
10 2021 Ab Initio MO-MD Simulation Based on the Fragment MO Method. A Case of (−)-Epicatechin Gallate with STO-3G Basis Set K Tamura, T Watanabe, T Ishimoto, U Nagashima
Bulletin of the Chemical Society of Japan 81 (1), 110-112, 2008
6 2008 Hartree–Fock and density functional theory calculations for the reaction mechanism of nitric oxide reductase cytochrome P450nor from Fusarium oxysporum K Tsukamoto, T Watanabe, U Nagashima, Y Akiyama
Journal of Molecular Structure: THEOCHEM 732 (1-3), 87-98, 2005
6 2005 FMO-MO 法における大規模分子軌道計算: 解くべき固有値問題の特徴 (< 特集> 行列・固有値問題における線形計算アルゴリズムとその応用) 稲富雄一， 梅田宏明， 渡邊寿雄， 櫻井鉄也， 長嶋雲兵
日本応用数理学会論文誌 15 (2), 169-179, 2005
6 2005 A master-worker type eigensolver for molecular orbital computations T Sakurai, Y Kodaki, H Tadano, H Umeda, Y Inadomi, T Watanabe, ...
International Workshop on Applied Parallel Computing, 617-625, 2006
5 2006 Reaction space map representation of the chlorination/dechlorination reactions of polychlorobenzenes ZY Wang, T Watanabe, O Takahashi, K Morihashi, O Kikuchi
Journal of chemical information and computer sciences 42 (2), 284-289, 2002
5 2002 A New Method of Determining the Nonempirical Potential Functions Application to an Ionic Fragmentation Reaction of tert-butyl Chloride in Aqueous Solution T Watanabe, O Kikuchi
The Journal of Physical Chemistry A 104 (33), 7840-7846, 2000
5 2000 大規模固有値問題の master-worker 型並列解法 櫻井鉄也， 多田野寛人， 早川賢太郎， 佐藤三久， 高橋大介， 長嶋雲平， ...
情報処理学会論文誌コンピューティングシステム (ACS) 46 (SIG7 (ACS10)), 44-51, 2005
4 2005 Parity-violating energy for the chirality-producing step in Strecker synthesis of l-alanine T Kitayama, T Watanabe, O Takahashi, K Morihashi, O Kikuchi
Journal of Molecular Structure: THEOCHEM 584 (1-3), 89-94, 2002
4 2002 
Tetsuya SakuraiDirector of Center for Artificial Intelligence Research, Professor, University of TsukubaBestätigte E-Mail-Adresse bei cs.tsukuba.ac.jp
