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 | 85 | 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 | 49 | 2007 |
AB INITIO MO AND MONTE CARLO SIMULATION STUDY ON THE CONFORMATION OF L‐ALANINE ZWITTERION IN AQUEOUS SOLUTION O 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 | 33 | 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 | 29 | 2010 |
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 | 26 | 2009 |
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 |
DFT study of tetrachlorinated dibenzo-p-dioxins Z Wang, Y Wu, W Toshio Acta Chimica Sinica 61 (6), 840, 2003 | 22 | 2003 |
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 | 22 | 2000 |
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 | 19 | 2004 |
CP violating effects in Fr and prospects for new physics beyond the Standard Model N Shitara, N Yamanaka, BK Sahoo, T Watanabe, BP Das Journal of High Energy Physics volume 2021, Article number: 124 (2021) https …, 2021 | 17 | 2021 |
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 Large-Scale Scientific Computing: 5th International Conference, LSSC 2005 …, 2006 | 11 | 2006 |
FMO-MO method as an initial guess generation for SCF calculation: case of (−)-epicatechin gallate K Tamura, T Watanabe, T Ishimoto, H Umeda, Y Inadomi, U Nagashima Bulletin of the Chemical Society of Japan 81 (2), 254-256, 2008 | 8 | 2008 |
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 |
A master-worker type eigensolver for molecular orbital computations T Sakurai, Y Kodaki, H Tadano, H Umeda, Y Inadomi, T Watanabe, ... Applied Parallel Computing. State of the Art in Scientific Computing: 8th …, 2007 | 6 | 2007 |
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 |
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 | 6 | 2002 |
A New Method of Determining the Nonempirical Potential FunctionsApplication 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 | 6 | 2000 |
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 | 5 | 2002 |