田地川研究室-論文
2024年度
321) H. Tachikawa
Mechanism of ionic dissociation of HCl in the smallest water clusters
Phys. Chem. Chem. Phys., 26, 3623-3631 (2024).
https://doi.org/10.1039/D3CP05715A
320) S. Abe, Hiroto Tachikawa, T. Iyama, S. Safaee, M. Nesabi, A.Valanezhad, and I. Watanabe:
Density functional theory study on the interaction of C60 fullerene with PCBM,
Jpn. J. Appl. Phys., 63,01SP31 (2024).
https://doi.org/10.35848/1347-4065/ad0305
2023年度
319) H. Tachikawa
C-C Bond Formation Reaction Catalyzed by a Lithium Atom: Benzene-to-Biphenyl Coupling
ACS Omega, 8, 10600?10606 (2023)
DOI: 10.1021/acsomega.3c00520
318) H. Tachikawa, Y. Izumi, T. Iyama, S. Abe and I. Watanabe
Aluminum-Doping Effects on the Electronic States of Graphene Nanoflake: Diffusion and Hydrogen Storage Mechanism
Nanomaterials, 13, 2046 (2023)
DOI: 10.3390/nano13142046
317) H. Kawabata and H. Tachikawa
Theoretical study of the relationship between the electronic structure of carbon nanotube surface and its hydrogenation sites
App. Phys. Express 16, 061006 (2023)
DOI: 10.35848/1882-0786/acddcb
2022年度
316) H. Tachikawa and T. Iyama
Reactions of Graphene Nano-Flakes in Materials Chemistry and Astrophysics
Physchem 2, 145-162 (2022).
DOI: 10.3390/physchem2020011
315) H. Tachikawa
Hydrogen Storages Based on Graphene Nano-Flakes: Density Functional Theory Approach
C J. Carbon. Res., 8, 36-57 (2022).
DOI: 10.3390/c8030036
314)H. Tachikawa
Reaction Dynamics of NO+ with Water Clusters
J. Phys. Chem. A, 126, 1, 119?124 (2022)
DOI: 10.1021/acs.jpca.1c09461
313) H. Tachikawa, and A. Lund
Structures and electronic states of trimer radical cations of coronene: DFT-ESR simulation study
Phys. Chem. Chem. Phys., 24, 10318-10324 (2022)
DOI: 10.1039/D1CP04638A
312) H. Tachikawa
Reaction mechanism of an intracluster SN2 reaction induced by electron capture
Phys. Chem. Chem. Phys., 24, 3941-3950 (2022)
DOI: 10.1039/D1CP04697G
311) H. Tachikawa, H. Yi, T. Iyama, S. Yamasaki, and K. Azumi
Hydrogen Storage Mechanism in Sodium-Based Graphene Nanoflakes: A Density Functional Theory Study
Hydrogen, 3, 43-52 (2022).
DOI: 10.3390/hydrogen3010003
2021年度
310) H. Tachikawa
Reaction Dynamics of NO+ with Water Clusters
J. Phys. Chem. A, 126, 119-124 (2021).
DOI: 10.1021/acs.jpca.1c09461
309) Y. Hashimoto, K. Saito, T. Takayanagi, and H. Tachikawa
Theoretical study of the dissociative photodetachment dynamics of the hydrated superoxide anion cluster
Phys. Chem. Chem. Phys., 23, 16958-16965 (2021).
DOI: 10.1039/d1cp02379a
308) T. Takada and H. Tachikawa
Direct ab initio molecular dynamics study on the reactions of multi-valence ionized states of water dimer
J. Phys. B: At. Mol. Opt. Phys., 54, 145103 (2021).
DOI: 10.1088/1361-6455/ac170b
307) H. Tachikawa
Reactions of Photoionization-Induced CO-H2O Cluster: Direct Ab Initio Molecular Dynamics Study
ACS OMEGA, 6, 16688-16695 (2021).
DOI: 10.1021/acsomega.1c02612
306) H. Tachikawa
Formation of Hydrogen Peroxide from O-(H2O)n Clusters
J. Phys. Chem. A, 125, 4598-4605 (2021).
DOI: 10.1021/acs.jpca.1c02883
305) H. Tachikawa, Y. Izumi, T. Iyama, and K. Azumi
Molecular Design of a Reversible Hydrogen Storage Device Composed of the Graphene Nanoflake-Magnesium-H2 System
ACS OMEGA, 6, 7778-7785 (2021).
DOI: 10.1021/acsomega.1c00243
304) H. Tachikawa and T. Iyama
Hydration effects on proton transfer reactions in the catalytic triad Ser-His-Glu
Chem. Phys., 540, 111003 (2021).
DOI: 10.1016/j.chemphys.2020.111003
303) T. Takada and H. Tachikawa
Solvatochromism of 4-(diethylamino)-4’-nitroazobenzene: explanation based on CNDO/S calculation results
J. comput. aided chem., 22, 8-16 (2021).
DOI: 10.2751/jcac.22.8
2020年度
302) 福澄孝博, 田地川浩人
星間分子 PAH と分子，およびラジカルの相互作用：量子化学的解明
低温科学, 78, 155-164 (2020).
DOI: 10.14943/lowtemsci. 78. 155
301) 田地川浩人
宇宙の化学反応を実時間で追う：ダイレクト・アブイニシオ分子動力学法によるアプローチ
低温科学, 78, 141-153 (2020).
DOI: 10.14943/lowtemsci. 78. 141
300) H. Tachikawa and H. Kawabata
Hydrogen Dissociation Dynamics from Water Clusters on Triplet-State Energy Surfaces
J. Phys. Chem. A, 124, 8421-8428 (2020).
DOI: 10.1021/acs.jpca.0c07109
299) H. Tachikawa and T. Iyama
Proton Transfer Reaction Rates in Phenol-Ammonia Cluster Cation
J. Phys. Chem. A, 124, 7893-7900 (2020).
DOI: 10.1021/acs.jpca.0c05688
298) H. Tachikawa
Proton Transfer vs Complex Formation Channels in Ionized Formic Acid Dimer: A Direct Ab Initio Molecular Dynamics Study
J. Phys. Chem. A, 124, 3048-3054 (2020).
DOI: 10.1021/acs.jpca.0c01729
297) H. Tachikawa
Intramolecular Reactions in Ionized Ammonia Clusters: A Direct Ab Initio Molecular Dynamics Study
J. Phys. Chem. A, 124, 1903-1910 (2020).
DOI: 10.1021/acs.jpca.9b11122
296) H. Tachikawa, K, Haga, S. Watanabe, and K. Yamada
Local Structures and Electronic States of C-S-H-Sodium-H2O Interface: NMR and DFT Studies
J. Phys. Chem. C, 124, 5672-5680 (2020).
DOI: 10.1021/acs.jpcc.9b11302
295) H. Kawabata and H. Tachikawa
A density functional theory study on the carbon defect in a graphene nano-flake surface promoting hydrogenation
Jpn. J. Appl. Phys., 59, 025508 (2020).
DOI: 10.35848/1347-4065/ab6be3
294) H. Tachikawa
Mechanism of Li storage on graphene nanoflakes: Density functional theorystudy
Surf. Sci., 691, 121489 (2020).
DOI: 10.1016/j.susc.2019.121489
2019年度
293) H. Tachikawa
Activation of CO2 in Photoirradiated CO2-H2O Clusters: Direct Ab Initio Molecular Dynamics (MD) Study
J. Phys. Chem. A, 123, 4743-4749 (2019).
DOI: 10.1021/acs.jpca.9b03823.
292) H. Tachikawa, T. Iyama
Mechanism of Hydrogen Storage in the Graphene Nanoflake-Lithium-H2 System
J. Phys. Chem. C, 123, 8709-8716 (2019).
DOI: 10.1021/acs.jpcc.9b01152
291) H. Tachikawa, R. Iura, and H. Kawabata
Water-accelerated pi-Stacking Reaction in Benzene Cluster Cation
Sci. Rep., 9, 2377 (2019).
DOI: 10.1038/s41598-019-39319-7
290) H. Tachikawa
Methyl radical addition to the surface of graphene nanoflakes: A density functional theory study
Surf. Sci. 679, 196-201 (2019).
DOI: 10.1016/j.susc.2018.09.013
289) H. Tachikawa and H. Kawabata
Additions of fluorine atoms to the surfaces of graphene Nanoflakes: A density functional theory study
Solid State Sciences, 97, 106007 (2019).
DOI: https://doi.org/10.1016/j.solidstatesciences.2019.106007
288) H. Kawabata and H. Tachikawa
Molecular orbital studies of the initial process of gallium oxide chemical vapor deposition: micro-hydrolysis of triethylgallium
Jpn. J. Appl. Phys., 58, 061010 (2019).
DOI: https://doi.org/10.7567/1347-4065/ab2227
2018年度
287) H. Tachikawa
Jahn-Teller Effect of the Benzene Radical Cation: A Direct ab Initio Molecular Dynamics Study
J. Phys. Chem. A, 122, 4121-4129 (2018).
DOI: 10.1021/acs.jpca.8b00292
286) H. Tachikawa, Y. Miyazawa, R. Iura
Timescale of pi-Stacking Formation in a Benzene Trimer Cation Formed by Ionization of the Parent Neutral Trimer: A Direct Ab Initio Molecular Dynamics Study
Chem. Slect, 3, 1113-1119 (2018).
DOI: 10.1002/slct.201702663
2017年度
285) H. Tachikawa
Proton Transfer Rates in Ionized Hydrogen Chloride-Water Clusters: A Direct Ab Initio Molecular Dynamics Study
J. Phys. Chem. A, 121, 5237-5244 (2017).
DOI: 10.1021/acs.jpca.7b05112
284) H. Tachikawa
Effects of Zero Point Vibration on the Reaction Dynamics of Water Dimer Cations following Ionization
J. Comput. Chem., 38, 1503-1508 (2017).
DOI: 10.1002/jcc.24783
283) H. Tachikawa
Hydrogen atom addition to the surface of graphene nanoflakes: A density functional theory study
Appl. Surf. Sci., 396, 1335-1342 (2017).
DOI: 10.1016/j.apsusc.2016.11.158
282) H. Tachikawa
Effects of micro-solvation on the reaction dynamics of biphenyl cations following hole capture
Chem. Phys., 490, 12-18 (2017).
DOI: 10.1016/j.chemphys.2017.03.012
281) H. Tachikawa, K. Haga and K. Yamada
Mechanism of K+, Cs+ ion exchange in nickel ferrocyanide: A density functional theory study
Comput. Theor. Chem., 1115, 175-178 (2017).
DOI: http://dx.doi.org/10.1016/j.comptc.2017.06.009
280) H. Tachikawa, T. Iyama, and H. Kawabata
Electronic Structures of Hydrogen Functionalized Fullerenes: Density Functional Theory (DFT) Study
J. Nanosci. Nanotechnol., 17, 8835-8841(2017)
DOI: https://doi.org/10.1166/jnn.2017.14364
279) H. Kawabata and H. Tachikawa
DFT Study on the Interaction of the Smallest Fullerene C20 with Lithium Ions and Atoms
C J. Carbon Res., 3, 15 (2017)
DOI: 10.3390/c3020015
278) S. Yoshizawa, S. Abe, M. Mutoh, T. Kusaka, M. Nakamura, Y. Yoshida, J. Iida, H. Kawabata and H. Tachikawa
Density functional theory study on oligosilane-functionalized C60 fullerene
Jpn. J. Appl. Phys., 56, 01AE03 (2017).
DOI: 10.7567/JJAP.56.01AE03
2016年度
277) H. Tachikawa
Reaction Dynamics Following Ionization of Ammonia Dimer Adsorbed on Ice Surface
J. Phys. Chem. A, 120, 7301-7310 (2016).
DOI: 10.1021/acs.jpca.6b04699
276) H. Tachikawa and H. Kawabata
Molecular Design of Ionization-Induced Proton Switching Element Based on Fluorinated DNA Base Pair
J. Phys. Chem. A., 120, 1529-1535 (2016).
DOI: 10.1021/acs.jpca.6b00328
275) H.Tachikawa and H.Kawabata
Effects of a Single Water Molecule on the Reaction Barrier of Interstellar CO2 Formation Reaction
J. Phys. Chem. A, 120, 6596-6603 (2016).
DOI: 10.1021/acs.jpca.6b05563
274) H. Tachikawa
Ionization dynamics of water dimer on ice surface
Surf. Sci., 647, 1-7 (2016).
DOI: 10.1016/j.susc.2015.11.011
273) H. Tachikawa
Effects of single water molecule on proton transfer reaction in uracil dimer cation
Theor. Chem. Acc., 135, 55 (2016).
DOI: 10.1007/s00214-016-1807-y
272) H. Tachikawa and H. Kawabata
Electronic states of aryl radical functionalized graphenes: Density functional theory study
Jpn. J. Appl. Phys., 55, 06GK05 (2016).
DOI: 10.7567/JJAP.55.06GK05
271) H. Tachikawa and T. Takada
Ionization dynamics of small water clusters: Proton transfer rate
Chem. Phys., 475, 9-13 (2016).
DOI: 10.1016/j.chemphys.2016.05.024
270) H. Tachikawa and T. Takada
Ionization dynamics of the branched water cluster: A long-lived non-proton-transferred intermediate
Comput. Theor. Chem., 1089, 13-20 (2016).
DOI: 10.1016/j.comptc.2016.05.008
269) H. Tachikawa and H. Kawabata
Direct Ab-initio Molecular Dynamics Study on the Radiation Effects on Catalytic Triad Composed of Ser-His-Glu Residues
Int. J. Quant. Chem., 116, 123-129 (2016).
DOI: 10.1002/qua.25032
268) H. Tachikawa and H. Kawabata
Addition reaction of alkyl radical to C60 fullerene: Density functional theory study
Jpn. J. Appl. Phys., 55, 02BB01 (2016).
DOI: 10.7567/JJAP.55.02BB01
267) H. Tachikawa, T. Iyama and H. Kawabata
Electronic structures of hydrogen functionalized carbon nanotube: Density functional theory (DFT) study
Solid State Sci., 55, 138-143 (2016).
DOI: 10.1016/j.solidstatesciences.2016.03.004
266) S. Abe, S. Kawano, Y. Toida, M. Nakamura, S. Inoue, H. Sano, Y. Yoshida, H. Kawabata and H. Tachikawa
Electronic states of alkyl-radical-functionalized C20 fullerene using density functional theory
Jpn. J. Appl. Phys., 55, 03DD03 (2016).
DOI: 10.7567/JJAP.55.03DD03
265) M. Mutoh, S. Abe, T. Kusaka, M. Nakamura, Y. Yoshida, J. Iida and H. Tachikawa
Density Functional Theory (DFT) Study on the Ternary Interaction System of the Fluorinated Ethylene Carbonate, Li+ and Graphene Model
Atoms, 4, 4 (2016).
DOI: 10.3390/atoms4010004
2015年度
264) H. Tachikawa
Alkali metal mediated C-C bond coupling reaction
J. Chem. Phys., 142, 064301 (2015).
DOI: 10.1063/1.4906944
263) H. Tachikawa and T. Takada
Proton transfer rates in ionized water clusters (H2O)n (n = 2-4)
RSC Adv., 5, 6945-6953 (2015).
DOI: 10.1039/c4ra14763d
262) H. Tachikawa and H. Kawabata
Electronic states of alkali metal-NTCDA complexes: A DFT study
Solid State Sci., 48, 141-146 (2015).
DOI: 10.1016/j.solidstatesciences.2015.08.002
261) H. Tachikawa and T. Iyama
Structures and electronic states of halogen-terminated graphene nano-flakes
Solid State Sci., 50, 91-96 (2015).
DOI: 10.1016/j.solidstatesciences.2015.10.016
260) H. Tachikawa and T. Iyama
Interaction of methyl radical (CH3) with C60 fullerene: Density functional theory (DFT) study
Phys. Status Solidi C, 12, 659-663 (2015).
DOI: 10.1002/pssc.201400354
259) Y. Aoyama, T. Yamanari, TN. Murakami, T. Nagatomi, K. Marumoto, H. Tachikawa, J. Mizukado, H. Suda and Y. Yoshida
Initial photooxidation mechanism leading to reactive radical formation of polythiophene derivatives
Polym. J., 47, 26-30 (2015).
DOI: 10.1038/pj.2014.81
2014年度
258) H. Tachikawa
Water-Accelerated OH Addition to Sulfur Dioxide SO2: Direct Ab Initio Molecular Dynamics (AIMD) Study
J. Phys. Chem. A, 118, 3230-3236 (2014).
DOI: 10.1021/jp5014175
257) H. Tachikawa
Mechanism of Dissolution of a Lithium Salt in an Electrolytic Solvent in a Lithium Ion Secondary Battery: A Direct Ab Initio Molecular Dynamics (AIMD) Study
ChemPhysChem, 15, 1604-1610 (2014).
DOI: 10.1002/cphc.201301151
256) H. Tachikawa
Electron detachment dynamics of O2-(H2O): direct ab initio molecular dynamics (AIMD) approach
RSC Adv., 4, 516-522 (2014).
DOI: 10.1039/c3ra45753b
255) H. Tachikawa and S. Abe
Solvent Stripping Dynamics of Lithium ion solvated by ethylene carbonates: A direct ab-initio molecular (AIMD) Study
Electrochim. Acta, 120, 57-64 (2014).
DOI: 10.1016/j.electacta.2013.12.054
254) H. Tachikawa and T. Fukuzumi
Photo-Reaction Mechanism of the Hydrated Superoxide Anion: A Theoretical Study
J. Solution Chem., 43, 1519-1528 (2014).
DOI: 10.1007/s10953-014-0167-2
253) H. Tachikawa and T. Iyama
Structures and electronic states of fluorinated graphene
Solid State Sci., 28, 41-46 (2014).
DOI: 10.1016/j.solidstatesciences.2013.12.014
252) H. Tachikawa, T. Iyama and H. Kawabata
Effect of hydrogenation on the band gap of graphene nano-flakes
Thin Solid Films, 554, 199-203 (2014).
DOI: 10.1016/j.tsf.2013.08.108
251) H. Tachikawa and T. Iyama
Electronic structures and large spectrum shifts in hydrogenated fullerenes: Density functional theory study
Thin Solid Films, 554, 148-153 (2014).
DOI: 10.1016/j.tsf.2013.08.020
250) K. Kato, T. Iyama and H. Tachikawa
Density functional theory study on the interaction of magnesium ions with graphene surface
Jpn. J. Appl. Phys., 53, 02BD02 (2014).
DOI: 10.7567/JJAP.53.02BD02
249) T. Iyama, H. Kawabata and H. Tachikawa
Origin of Spectrum Shifts of Benzophenone-Water Clusters: DFT Study
J. Solution Chem., 43, 1676-1686 (2014).
DOI: 10.1007/s10953-014-0228-6
248) T. Hama, H. Ueta, A. Kouchi, N. Watanabe and H. Tachikawa
Quantum Tunneling Hydrogenation of Solid Benzene and Its Control via Surface Structure
J. Phys. Chem. Lett., 5, 3843-3848 (2014).
DOI: 10.1021/jz5019948
247) H. Yoshida, A. Tomizawa, H. Tachikawa, S. Fujita and M. Arai
Molecular interactions with CO2 for controlling the regioselectivity of liquid phase hydrogenation of 2,4-dinitroaniline
Phys. Chem. Chem. Phys., 16, 18955-18965 (2014).
DOI: 10.1039/c4cp02114b
2013年度
246) T. Iyama and H. Tachikawa
Density Functional Theory (DFT) Study on Interaction of Carbon Free Radicals with Graphene Surface
Mol. Cryst. Liq. Cryst., 579, 10-16 (2013).
DOI: 10.1080/15421406.2013.804793
245) H. Tachikawa
Double pi-pi stacking dynamics of benzene trimer cation: direct ab initio molecular dynamics (AIMD) study
Theor. Chem. Acc., 132, UNSP 1374 (2013).
DOI: 10.1007/s00214-013-1374-4
244) H. Tamai, M. Hafner. A.W. Hassel, H. Tachikawa and K. Azumi
Evaluation of Microplasma Formed in a Narrow Gap in an Electrolyte Solution
ECS Transactions, 50, 85-91 (2013).
DOI: 10.1149/05046.0085ecst
243) Y. Aoyama, T. Yamanari, N. Koumura, H. Tachikawa, M. Nagai and Y. Yoshida
Photo-induced oxidation of polythiophene derivatives: Dependence on side chain structure
Polym. Degrad. Stabil., 98, 899-903 (2013).
DOI: 10.1016/j.polymdegradstab.2013.01.006
242) H. Tachikawa and T. Takada
Ionization dynamics of the water trimer: A direct ab initio MD study
Chem. Phys., 415, 76-83 (2013).
DOI: 10.1016/j.chemphys.2012.12.027
241) H. Tachikawa, T. Iyama and H. Kawabata
Interaction of Hydroxyl OH Radical with Graphene Surface: A Density Functional Theory Study
Jpn. J. Appl. Phys., 52, 01AH01 (2013).
DOI: 10.7567/JJAP.52.01AH01
2012年度
240) H. Tachikawa and H. Kawabata
Hole capture dynamics of phenyl-capped thiophene: Direct ab-initio molecular dynamics study
J. Organometal. Chem., 720, 60-65 (2012).
DOI: 10.1016/j.jorganchem.2012.07.002
239) T. Fukuzumi and H. Tachikawa
Density Functional Theory Study on Interaction of Hydroperoxyl Radical with Graphene Surface
Jpn. J. Appl. Phys., 51, 10NE33 (2012).
DOI: 10.1143/JJAP.51.10NE33
238) S. Abe, F. Watari and H. Tachikawa
A Density Functional Theory Study of Interaction of Fluorinated Ethylene Carbonate with a Graphene Surface
Jpn. J. Appl. Phys., 51, 10NE34 (2012).
DOI: 10.1143/JJAP.51.10NE34
237) T. Takada, H. Kawabata and H. Tachikawa
Mechanism of the intramolecular hydrogen transfer reaction at ground and excited state of tert-butyl radical: An ESR and DFT study
J. Mol. Struct., 1020, 1-5 (2012).
DOI: 10.1016/j.molstruc.2012.04.005
236) T. Sakamoto, H. Tachikawa and K. Azumi
DFT study of 2-butyne-1,4-diol adsorption on Ni(111) or Ni(100) clusters
Appl. Surf. Sci., 258, 6785-6792 (2012).
DOI: 10.1016/j.apsusc.2012.03.069
235) H. Tachikawa
Electron detachment dynamics of Cu-(H2O) n (n = 1-3): a direct ab initio MD study
RSC. Adv., 2, 12346-12354 (2012).
DOI: 10.1039/c2ra20907a
234) T. Iyama, S. Abe and H. Tachikawa
Density Functional Theory (DFT) Study on the Addition of Hydroxyl Radical (OH) to C20
Mol. Cryst. Liq. Cryst., 567, 200-206 (2012).
DOI: 10.1080/15421406.2012.703808
233) H. Tachikawa
Direct ab initio molecular dynamics (MD) study of the ionization on a benzene dimer
RSC. Adv., 2, 6897-6904 (2012).
DOI: 10.1039/c2ra20246h
232) S. Abe, F. Watari and H. Tachikawa
Interaction of Ethylene Carbonate and Graphene Chip: Density Functional Theory Study
Jpn. J. Appl. Phys., 51, 01AH07 (2012).
DOI: 10.1039/c2ra20246h
2011年度
231) H. Tachikawa and H. Kawabata
Ground and low-lying excited electronic states of graphene flakes: a density functional theory study
J. Phys. B, 44, 205105 (2011).
DOI: 10.1088/0953-4075/44/20/205105
230) H. Tachikawa
Diffusion of the Li+ Ion on C60: A DFT and Molecular Dynamics Study
J. Phys. Chem. C, 115, 20406-20411 (2011).
DOI: 10.1021/jp204608s
229) H. Tachikawa
Electronic states of hydrogen atom trapped in diamond lattice
Chem. Phys. Lett., 513, 94-98 (2011).
DOI: 10.1016/j.cplett.2011.07.074
228) H. Tachikawa
Collision Induced Complex Formation following Electron Capture of SO2-H2O Complex Interacting with Argon Atoms
J. Phys. Chem. A, 115, 9091-9096 (2011).
DOI: 10.1021/jp202778t
227) S. Abe, Y. Nagoya, F. Watari and H. Tachikawa
Evaporation processes of water molecules from graphene edge: DFT and MD study
Comput. Mater. Sci., 50, 2640-2643 (2011).
DOI: 10.1016/j.commatsci.2011.04.009
226) T. Fukuzumi, H. Tachikawa and K. Azumi
DFT Study on the Interaction of Carbon Nano-Materials with Sodium Ion and Atom
Mol. Cryst. Liq. Cryst., 538, 61-66 (2011).
DOI: 10.1080/15421406.2011.563642
225) S. Abe, R. Komine, Y. Nagoya, F. Watari and H. Tachikawa
The Interaction Between Carbon Nanomaterials and Polypeptide: An in vitro and in silico Study
Mol. Cryst. Liq. Cryst., 538, 258-264 (2011).
DOI: 10.1080/15421406.2011.564083
224) H. Tachikawa and H. Kawabata
Direct ab initio MD study on the hydrogen abstraction reaction of triplet state acetone from methanol molecule
Theor. Chem. Acc., 128, 207-213 (2011).
DOI: 10.1007/s00214-010-0822-7
223) H. Tachikawa, T. Iyama and K. Azumi
Density Functional Theory Study of Boron- and Nitrogen-Atom-Doped Graphene Chips
Jpn. J. Appl. Phys., 50, 01BJ03 (2011).
DOI: 10.1143/JJAP.50.01BJ03
222) K. Kato, T. Iyama and H. Tachikawa
Density Functional Theory Study of the Interaction of Magnesium Ions with Graphene Chip
Jpn. J. Appl. Phys., 50, 01BJ01 (2011).
DOI: 10.1143/JJAP.50.01BJ01
221) S. Abe, Y. Nagoya, F. Watari and H. Tachikawa
Density Functional Theory Study on the Water Clusters on Graphene Chip
Jpn. J. Appl. Phys., 50, 01BJ02 (2011).
DOI: 10.1143/JJAP.50.01BJ02
220) H. Tachikawa, T. Iyama and S. Abe
DFT study on the interaction of Fullerene (C60) with hydroxyl radical (OH)
Physics Procedia, 14, 139-142 (2011).
DOI: 10.1016/j.phpro.2011.05.027
219) H. Tachikawa, A. Yabushita and M. Kawasaki
Ab initio theoretical calculations of the electronic excitation energies of small water clusters
Phys. Chem. Chem. Phys., 13, 20745-20749 (2011).
DOI: 10.1039/c1cp20649d
218) H. Tachikawa
Ionization dynamics of a water dimer: specific reaction selectivity
Phys. Chem. Chem. Phys., 13, 11206-11212 (2011).
DOI: 10.1039/c0cp02861d
217) H. Tachikawa and T. Fukuzumi
Ionization dynamics of aminopyridine dimer: a direct ab initio molecular dynamics (MD) study
Phys. Chem. Chem. Phys., 13, 5881-5887 (2011).
DOI: 10.1039/c0cp01542c
2010年度
216) T. Sakamoto, K. Azumi, H. Tachikawa, K. Iokibe, M. Seo, N. Uchida and Y. Kagaya
Effects of 2-buthyne-1,4-diol additive on electrodeposited Ni films from a Watts-type bath
Electrochim. Acta, 55, 8570-8578 (2010).
DOI: 10.1016/j.electacta.2010.07.031
215) H. Tachikawa, T. Fukuzumi, K. Inaoka and I. Koyano
Electronic state dependence of the ion-molecule reaction CH3CN+ + CH3CN → CH4CN+ + CH2CN: threshold electron-secondary ion coincidence (TESICO) and direct ab initio molecular dynamics study
Phys. Chem. Chem. Phys., 12, 15399-15405 (2010).
DOI: 10.1039/c004202a
214) H. Tachikawa
Electron Capture Dynamics of a Water Molecule Connected to a Cyclic Water Trimer: A Direct Ab Initio MD Approach
J. Phys. Chem. A, 114, 10309-10314 (2010).
DOI: 10.1021/jp105731u
213) H. Tachikawa, Y. Nagoya and T. Fukuzumi
Density functional theory (DFT) study on the effects of Li+ doping on electronic states of graphene
J. Power Sources, 195, 6148-6152 (2010).
DOI: 10.1016/j.jpowsour.2010.01.014
212) H. Tachikawa
Direct Ab Initio MD Study on the Electron Capture Dynamics of Hydroperoxy Radical (HOO)-Water Complexes
J. Phys. Chem. A, 114, 4951-4956 (2010).
DOI: 10.1021/jp100588z
211) H. Tachikawa, T. Iyama and H. Kawabata
Density Functional Theory and Direct Molecular Dynamics Study of the Hydrogen Atom on a Finite-Sized Graphen
Jpn. J. Appl. Phys., 49, 01AH06 (2010).
DOI: 10.1143/JJAP.49.01AH06
210) H. Tachikawa, T. Iyama and H. Kawabata
Effects of Fluorine Atom Substitution of Graphene Edge Site on the Diffusion of Lithium Ion
Jpn. J. Appl. Phys., 49, 01AH02 (2010).
DOI: 10.1143/JJAP.49.01AH02
209) H. Tachikawa and T. Iyama
Density Functional Theory Method for Study of the Mechanism of C-H Bond Formation on Finite-Sized Graphene Surface
Jpn. J. Appl. Phys., 49, 06GJ12 (2010).
DOI: 10.1143/JJAP.49.06GJ12
208) S. Ohmori, H. Kawabatay, K. Tokunaga and H. Tachikawa
Intra-molecular Carrier Pathway Analysis in One-Dimensional Fused Furan Polymer
Jpn. J. Appl. Phys., 49, 01AD07 (2010).
DOI: 10.1143/JJAP.49.01AD07
207) S. Abe, Y. Nagoya, F. Watari and H. Tachikawa
Interaction of Water Molecules with Graphene: A Density Functional Theory and Molecular Dynamics Study
Jpn. J. Appl. Phys., 49, 01AH07 (2010).
DOI: 10.1143/JJAP.49.01AH07
206) S. Abe, Y. Nagoya, F. Watari and H. Tachikawa
Structures and Electronic States of Water Molecules on Graphene Surface: A Density Functional Theory Study
Jpn. J. Appl. Phys., 49, 06GJ13 (2010).
DOI: 10.1143/JJAP.49.06GJ13
205) H. Tachikawa and S. Abe
Direct ab initio MD study on the interaction of hydroperoxy radical (HOO) with water molecules
Phys. Chem. Chem. Phys., 12, 3904-3909 (2010).
DOI: 10.1039/b923310e
204) T. Iyama, H. Kawabata and H. Tachikawa
Effects of Point Charges on the Excitation Energies of Protonated Schiff Base of Retinal
Synth. React. Inorg. Met. Org. Chem., 40, 306-311 (2010).
DOI: 10.1080/15533174.2010.486814
2009年度
203) S. Ohmori, H. Kawabata, K. Tokunaga and H. Tachikawa
Molecular design of high performance fused porphyrin one-dimensional wire: A DFT study
Thin Solid Films, 518, 901-905 (2009).
DOI: 10.1016/j.tsf.2009.07.113
202) H. Tachikawa, T. Iyama and H. Kawabata
MD simulation of the interaction of magnesium with graphene
Thin Solid Films, 518, 877-879 (2009).
DOI: 10.1016/j.tsf.2009.07.108
201) H. Tachikawa and H. Kawabata
DFT and direct MD study of the diffusion of sodium ion on graphenes
Thin Solid Films, 518, 873-876 (2009).
DOI: 10.1016/j.tsf.2009.07.107
200) T. Takada and H. Tachikawa
DFT and direct ab-initio MD study on hyperfine coupling constants of methyl radicals adsorbed on model surface of silica gel
J. Mol. Catal. A: Chem., 311, 54-60 (2009).
DOI: 10.1016/j.molcata.2009.06.022
199) H. Tachikawa, Y. Nagoya and H. Kawabata
A Density Functional Theory Study of Ground and Low-Lying Excited Electronic States in Defective Graphenes
J. Chem. Theor. Comput., 5, 2101-2107 (2009).
DOI: 10.1021/ct900151s
198) H. Tachikawa and H. Kawabata
Electronic States of Defect Sites of Graphene Model Compounds: A DFT and Direct Molecular Orbital-Molecular Dynamics Study
J. Phys. Chem. C, 113, 7603-7609 (2009).
DOI: 10.1021/jp900365h
197) Y. Yamamoto, S. Takada, N. Miyaura, T. Iyama and H. Tachikawa
gamma-Selective Cross-Coupling Reactions of Potassium Allyltrifluoroborates with Haloarenes Catalyzed by a Pd(0)/D-t-BPF or Pd(0)/Josiphos ((R,S)-CyPF-t-Bu) Complex: Mechanistic Studies on Transmetalation and Enantioselection
Organometallics, 28, 152-160 (2009).
DOI: 10.1021/om800832r
196) S. Abe, F. Watari, T. Takada and H. Tachikawa
A DFT and MD Study on the Interaction of Carbon Nano-Materials with Metal Ions
Mol. Cryst. Liq. Cryst., 505, 289-296 (2009).
DOI: http://dx.doi.org/10.1080/15421400902942102
195) H. Kawabata, T. Iyama and H. Tachikawa
Interaction of Lithium Ion (Li+) with Chlorinated Graphene (Cl-Graphene) Surface: A Direct Ab-Initio MD Study
Mol. Cryst. Liq. Cryst., 504, 147-154 (2009).
DOI: http://dx.doi.org/10.1080/15421400902946301
194) T. Iyama, K. Kato, H. Kawabata, H. Tachikawa and K. Azumi
Ab-Initio and MD Studies on the Interaction of Carbon Nano-Materials with Alkali Ion and Atom
Mol. Cryst. Liq. Cryst., 504, 140-146 (2009).
DOI: http://dx.doi.org/10.1080/15421400902946293
193) H. Tachikawa, T. Iyama and K. Kato
A direct ab initio molecular dynamics (MD) study on the benzophenone-water 1 : 1 complex
Phys. Chem. Chem. Phys., 11, 6008-6014 (2009).
DOI: 10.1039/b905173b
192) H. Tachikawa, T. Iyama and H. Kawabata
Maximum capacity of the hydrogen storage in water clusters
Phys. Chem. Liq., 47, 103-109 (2009).
DOI: 10.1080/00319100802428510
2008年度
191) H. Tachikawa and A.J. Orr-Ewing
Ab Initio Molecular Dynamics Study on the Electron Capture Processes of Protonated Methane (CH5+)
J. Phys. Chem. A, 112, 11575-11581 (2008).
DOI: 10.1021/jp806114y
190) S. Enami, Y. Sakamoto, T. Yamanaka, S. Hashimoto, M. Kawasaki, K. Tonokura and H. Tachikawa
Reaction Mechanisms of IO Radical Formation from the Reaction of CH3I with Cl Atom in the Presence of O2-
Bull. Chem. Soc. Jpn., 81, 1250-1257 (2008).
DOI: 10.1246/bcsj.81.1250
189) H. Tachikawa and H. Kawabata
A direct ab initio molecular dynamics (MD) study on the repair reactions of stacked thymine dimer
Chem. Phys. Lett., 462, 321-326 (2008).
DOI: 10.1016/j.cplett.2008.07.107
188) Y. Nakano, H. Ukeguchi, T. Ishiwata, Y. Kanaya, H. Tachikawa, A. Ikeda, S. Sakaki and M. Kawasaki
Study of the Temperature Dependence of the Reaction of NO3 with CH3I and the Estimation of Its Impact on Atmospheric Iodine Chemistry
Bull. Chem. Soc. Jpn., 81, 938-946 (2008).
DOI: 10.1246/bcsj.81.938
187) H. Tachikawa
A Direct Molecular Orbital-Molecular Dynamics Study on the Diffusion of the Li Ion on a Fluorinated Graphene Surface
J. Phys. Chem. C, 112, 10193-10199 (2008).
DOI: 10.1021/jp800398y
186) H. Tachikawa and H. Kawabata
Interaction between Thymine Dimer and Flavin-Adenine Dinucleotide: A DFT and Direct Ab Initio Molecular Dynamics Study
J. Phys. Chem. B, 112, 7315-7319 (2008).
DOI: 10.1021/jp801564t
185) H. Kawabata, S. Ohmori, K. Matsushige and H. Tachikawa
Electronic structures of one-dimensional poly-fused selenophene radical cations: density functional theory study
Sci. Tech. Adv. Mater., 9, 024405 (2008).
DOI: 0.1088/1468-6996/9/2/024405
184) H. Tachikawa and H. Kawabata
A density functional theory study on the degradation mechanism of thin film of organic semiconductor by water molecules
Thin Solid Films, 516, 3287-3293 (2008).
DOI: 10.1016/j.tsf.2007.08.108
183) T. Iyama, H. Kawabata and H. Tachikawa
Computer aided-molecular design of high performance nano-carbon materials: Na+ on graphenes
Thin Solid Films, 516, 2611-2614 (2008).
DOI: 10.1016/j.tsf.2007.04.140
182) H. Kawabata, S. Ohmori, K. Matsushige and H. Tachikawa
Molecular design of high performance fused heteroacene radical cations: A DFT study
Thin Solid Films, 516, 2421-2425 (2008).
DOI: 10.1016/j.tsf.2007.04.140
181) A. Miura, S. Shimada, M. Yokoyama, H. Tachikawa and T. Kitamura
Properties and electronic structure of heavily oxygen-doped GaN crystals
Chem. Phys. Lett., 451, 222-225 (2008).
DOI: 10.1016/j.cplett.2007.12.007
180) N. Kurono, T. Kondo, M. Wakabayashi, H. Ooka, T. Inoue, H. Tachikawa and T. Ohkuma
Enantiomer-Selective Carbamoylation of Racemic alpha-Hydroxy gamma-Lactones with Chiral CuII Catalysts: An Example of a Highly Active Lewis Acid Catalyzed Reaction
Chem.-An Asian J., 3, 1289-1297 (2008).
DOI: 10.1002/asia.200700420
179) T. Iyama, H. Kawabata and H. Tachikawa
Direct Ab-initio Molecular Dinamics Study on the Diffusion of Alkali Ions on Amorphous Carbon
Jpn. J. Appl. Phys., 47, 803-805 (2008).
DOI: 10.1143/JJAP.47.803
178) H. Kawabata, T. Iyama and H. Tachikawa
Molecular Design of High Performance Molecular Devices Based on Direct Ab-initio Molecular Dynamics Method: Diffusion of Lithium Ion on Fluorinated Amorphous Carbon
Jpn. J. Appl. Phys., 47, 800-802 (2008).
DOI: 10.1143/JJAP.47.800
177) H. Kawabata, K. Tokunaga, S. Ohmori, K. Matsushige and H. Tachikawa
Molecular Design of High Performance Poly-Fused Thiophene Radical Cations: A Density Functional Theory Study
Jpn. J. Appl. Phys., 47, 420-424 (2008).
DOI: 10.1143/JJAP.47.420
176) H. Tachikawa
Dissociative electron capture of halocarbon caused by the internal electron transfer from water trimer anion
Phys. Chem. Chem. Phys. 10, 2200-2206 (2008).
DOI: 10.1039/b718017a
175) S. Abe, T. Fukuzumi and H. Tachikawa
Ab-initio calculations on the structures and electronic states of dimethylsulfide-water clusters
Synth. React. Inorg. Met. Org. Chem., 38, 105-110 (2008).
DOI: 10.1080/15533170701854221
174) T. Iyama, H. Kawabata and H. Tachikawa
DFT study on the gas-phase water-protonated Schiff base retinal (PSBR) clusters
Synth. React. Inorg. Met. Org. Chem., 38, 101-104 (2008).
DOI: 10.1080/15533170701854197
2007年度
173) H. Tachikawa and H. Kawabata
Structures and electronic states of paramagnetic species in Al-NTCDA co-deposit films
J. Organometal. Chem., 692, 5541-5548 (2007).
DOI: 10.1016/j.jorganchem.2007.08.041
172) H. Tachikawa
Mechanism of Electron and Hole Localization in Poly(dimethylsilane) Radical Ions
J. Phys Chem. A, 111, 10134-10138 (2007).
DOI: 10.1021/jp072630u
171) S. Enami, T. Yamanaka, S. Hashimoto, M. Kawasaki, K. Tonokura and H. Tachikawa
Formation of the iodine monoxide radical from gas-phase reactions of iodoalkyl radicals with molecular oxygen
Chem. Phys. Lett., 445, 152-156 (2007).
DOI: 10.1016/j.cplett.2007.08.025
170) K. Iokibe, K. Azumi and H. Tachikawa
Surface Diffusion of a Zn Adatom on a Zn(001) Surface: A DFT Study
J. Phys. Chem. C, 111, 13510-13516 (2007).
DOI: 10.1021/jp073096t
169) H. Tachikawa
Diffusion Dynamics of the Li Ion on C60: A Direct Molecular Orbital-Molecular Dynamics Study
J. Phys. Chem. C, 111, 13087-13091 (2007).
DOI: 10.1021/jp072451c
168) HY. Xiao, J. Cao, YJ. Liu, WH. Fang, H. Tachikawa and M. Shiotani
Structures and cis-to-trans Photoisomerization of Hexafluoro-1,3-butadiene Radical Cation: Electron Spin Resonance and Computational Studies
J. Phys. Chem. A, 111, 5192-5200 (2007).
DOI: 10.1021/jp070672c
167) H. Tachikawa and S. Abe
Reaction dynamics following electron capture of chlorofluorocarbon adsorbed on water cluster: A direct density functional theory molecular dynamics study
J. Chem. Phys., 126, 194310 (2007).
DOI: 10.1063/1.2735320
166) H. Tachikawa and H. Kawabata
Electronic states of radical cations of all-trans oligo[methyl(phenyl)silane]
J. Organometal. Chem., 692, 1511-1518 (2007).
DOI: 10.1016/j.jorganchem.2006.11.053
165) K. Iokibe, H. Tachikawa and K. Azumi
A DFT study on the structures and electronic states of zinc cluster Znn (n = 2-32)
J. Phys. B, 40, 427-436 (2007).
DOI: 10.1088/0953-4075/40/2/015
164) H. Tachikawa and H. Kawabata
Structures and Electronic States of Permethyloligosilane Radical Ions with All-Trans Form Sin(CH3)(2n+2)(+/-) (n = 2-6): A Density Functional Theory Study
J. Chem. Theor. Comput., 3, 184-193 (2007).
DOI: 10.1021/ct600163r
163) T. Iyama, H. Kawabata and H. Tachikawa
A Direct Molecular Orbital-Molecular Dynamics (MO-MD) Study on the Diffusion of Alkaline Ions on Amorphous Carbon
Mol. Cryst. Liq. Cryst., 472, 697-704 (2007).
DOI: http://dx.doi.org/10.1080/15421400701548522
162) H. Kawabata, K. Matsushige, S. Ohmori and H. Tachikawa
The electronic structures of permethyl oligogermane radical cation with longer chains
Mol. Cryst. Liq. Cryst., 472, 687-695 (2007).
DOI: http://dx.doi.org/10.1080/15421400701548480
161) H. Tachikawa, K. Iokibe, K. Azumi and H. Kawabata
The structures and electronic states of zinc-water clusters Znn(H2O)m (n = 1-32 and m = 1-3)
Phys. Chem. Chem. Phys., 9, 3978-3984 (2007).
DOI: 10.1039/b706898k
2006年度
160) H. Tachikawa
Electron hydration dynamics in water clusters: A direct ab initio molecular dynamics approach
J. Chem. Phys., 125, 144307 (2006).
DOI: 10.1063/1.2348870
159) H. Tachikawa
Direct ab initio molecular dynamics study on a microsolvated SN2 reaction of OH-(H2O) with CH3Cl
J. Chem. Phys., 125, 133119 (2006).
DOI: 10.1063/1.2229208
158) H. Tachikawa
Intramolecular SN2 Reaction Caused by Photoionization of Benzene Chloride-NH3 Complex: Direct ab Initio Molecular Dynamics Study
J. Phys. Chem. A, 110, 153-159 (2006).
DOI: 10.1021/jp0550659
157) H. Tachikawa and A. Shimizu
Diffusion Dynamics of the Li Atom on Amorphous Carbon: A Direct Molecular Orbital-Molecular Dynamics Study
J. Phys. Chem. B, 110, 20445-20450 (2006).
DOI: 10.1021/jp0616031
156) H. Tachikawa and M. Igarashi
Direct ab initio molecular dynamics study on a SN2 reaction OH- + CH3Cl → CH3OH + Cl- : Effect of non-zero impact parameter on the reaction dynamics
Chem. Phys., 324, 639-646 (2006).
DOI: 10.1016/j.chemphys.2005.12.002
155) S. Enami, T. Yamanaka, S. Hashimoto, M. Kawasaki, S. Aloisio and H. Tachikawa
Direct observation and reactions of Cl3 radical
J. Chem. Phys., 125, 133116 (2006).
DOI: 10.1063/1.2217440
154) T. Itoh, T. Mase, T. Nishikata, T. Iyama, H. Tachikawa, Y. Kobayashi, Y. Yarnamoto and N. Miyaura
1,4-Addition of arylboronic acids to beta-aryl-alpha,beta-unsaturated ketones and esters catalyzed by a rhodium(I)-chiraphos complex for catalytic and enantioselective synthesis of selective endothelin A receptor antagonists
TETRAHEDRON, 62, 9610-9621 (2006).
DOI: 10.1016/j.tet.2006.07.075
153) S. Kondo, K. Hashimoto and H. Tachikawa
Na(H2O) dynamics following electron detachment from Na-(H2O) anion
Chem. Phys. Lett., 431, 45-50 (2006).
DOI: 10.1016/j.cplett.2006.09.043
152) H. Tachikawa and H. Kawabata
Electronic structures of permethyloligosilane radical cations at the ground and low-lying excited states
J. Organometal. Chem., 691, 4843-4849 (2006).
DOI: 10.1016/j.jorganchem.2006.08.008
151) H. Kawabata, S. Ohmori, K. Matsushige and H. Tachikawa
The electronic structures of all trans form of permethyl-oligosilane radical cation with longer chain: A density functional theory study
J. Organometal. Chem., 691, 5525-5530 (2006).
DOI: 10.1016/j.jorganchem.2006.08.090
150) H. Tachikawa and S. Abe
Spectral shifts of ozone molecule by the complex formation with a water molecule
Chem. Phys. Lett., 432, 409-413 (2006).
DOI: 10.1016/j.cplett.2006.10.110
2005年度
149) H. Tachikawa and A. Shimizu
Diffusion Dynamics of the Li+ Ion on a Model Surface of Amorphous Carbon: A Direct Molecular Orbital Dynamics Study
J. Phys. Chem. B, 109, 13255-13262 (2005).
DOI: 10.1021/jp051418s
148) H. Tachikawa, H. Kawabata, R. Miyamoto, K. Nakayama and M. Yokoyama
Experimental and Theoretical Studies on the Organic-Inorganic Hybrid Compound: Aluminum-NTCDA Co-Deposited Film
J. Phys. Chem. B, 109, 3139-3145 (2005).
DOI: 10.1021/jp046168e
147) H. Tachikawa and H. Kawabata
Hybrid Density Functional Theory (DFT) study on Electronic States of Halogen-Substituted Organic-Inorganic Hybrid Compounds: Al-NTCDA
Jpn. J. Appl. Phys., 44, 3769-3773 (2005).
[Special issue: Molecular Devices]
DOI: 10.1143/JJAP.44.3769
146) H. Tachikawa
SN2 and SN2′ reaction dynamics of cyclopropenyl chloride with halide ion: A direct ab initio molecular dynamics (MD) study
Can. J. Chem., 83, 1597-1605 (2005).
[Special issue: Organic Reaction Mechanisms]
DOI: http://dx.doi.org/10.1139/v05-176
145) H. Tachikawa, H. Kawabata, K. Ishida and K. Matsushige
A DFT and direct MO dynamics study on the structures and electronic states of phenyl-capped terthiophene
J. Organometal. Chem., 690, 2895-2904 (2005).
DOI: 10.1016/j.jorganchem.2005.03.003
144) H. Tachikawa, T. Iyama and H. Kawabata
Potential energy curves along the diffusion paths of NO on the small-sized Cu(100) model cluster
J. Mol. Struct. (THEOCHEM), 718, 117-122 (2005).
DOI: 10.1016/j.theochem.2004.11.041
143) H. Tachikawa and H. Kawabata
Effects of the residues on the excitation energies of protonated Schiff base of retinal (PSBR) in bR: A TD-DFT study
J. Photochem. Photobiol. B: Biol., 79, 191-195 (2005).
DOI: 10.1016/j.jphotobiol.2005.01.004
142) H. Tachikawa, M. Igarashi, J. Nishihira and T. Ishibashi
Ab initio model study on acetylcholinesterase catalysis: potential energy surfaces of the proton transfer reactions
J. Photochem. Photobiol. B: Biol., 79, 11-23 (2005).
DOI: 10.1016/j.jphotobiol.2004.11.015
141) H. Tachikawa and T. Iyama
DFT and Direct Ab Initio MD Calculations of the Gas Hydrate: Hydrogen Molecule Trapped in Water Cluster (H2O)12
Int. J. Quant. Chem., 102, 230-238 (2005).
DOI: 10.1002/qua.20361
140) H. Tachikawa and S. Abe
Structures and excitation energies of ozone-water clusters O3(H2O)n (n=1-4)
Inorg. Chim. Acta, 358, 288-294 (2005).
DOI: 10.1016/j.ica.2004.07.050
139) T. Takada and H. Tachikawa
Hybrid DFT Study of the Hyperfine Coupling Constants of Methyl Radicals in Model Matrix Lattices
Int. J. Quant. Chem., 105, 79-83 (2005).
DOI: 10.1002/qua.20646
138) F. Ito, D.F. Akhmetov, M. Komazaki, H. Tachikawa, M. Ujihira, K. Ohara and Y. Kawamura
Study on Voltage Output Mechanism of Cable Sensor for Vibration Detection
T. SICE, 41, 715-723 (2005).
DOI: 10.9746/sicetr1965.41.715
137) T. Kumada, H. Tachikawa and T. Takayanagi
H6+ in irradiated solid para-hydrogen and its decay dynamics: Reinvestigation of quartet electron paramagnetic resonance lines assigned to H2-
Phys. Chem. Chem. Phys., 7, 776-784 (2005).
DOI: 10.1039/b415179h
2004年度
136) T. Iyama and H. Tachikawa
Potential energy curves for the isomerization of protonated Schiff base of retinal on the triplet state surface
Mol. Simul., 30, 917-921 (2004).
DOI: 10.1080/08927020412331298685
135) H. Kawabata, Y. Matsui, K. Nakayama, M. Yokoyama and H. Tachikawa
A hybrid DFT study on the mechanism of the electron conductivity of Molecular devices composed of meta and carbonyl compounds
Mol. Simul., 30, 923-928 (2004).
DOI: 10.1080/08927020412331298676
134) H. Tachikawa and T. Iyama
TD-DFT calculations of the potential energy curves for the trans-cis photo-isomerization of protonated Schiff base of retinal
J. Photochem. Photobiol. B: Biol., 76, 55-60 (2004).
DOI: 10.1016/j.jphotobiol.2004.07.005
133) H. Tachikawa
Ionization Dynamics of the Small-Sized Water Clusters: A Direct Ab Initio Trajectory Study
J. Phys. Chem. A, 108, 7853-7862 (2004).
DOI: 10.1021/jp0492691
132) M. Kawasaki, A. Sugita, C. Ramos, Y. Matsumi and H. Tachikawa
Photodissociation of Water Dimer at 205 nm
J. Phys. Chem. A, 108, 8119-8124 (2004).
DOI: 10.1021/jp048857w
131) T. Iyama and H. Tachikawa
Trans-Cis Isomerization of Protonated Schiff Base of Retinal at the Ground and Triplet States: A Hybrid DFT Study
Int. Elec. J. Mol. Des., 3, 37-44 (2004).
DOI:
130) A. Yabushita, Y. Hashikawa, A. Ikeda, M. Kawasaki and H. Tachikawa
Hydrogen atom formation from the photodissociation of water ice at 193 nm
J. Chem. Phys., 120, 5463-5468 (2004).
DOI: 10.1063/1.1619939
2003年度
129) M. Igarashi, T. Ishibashi, J. Nishihira and H. Tachikawa
Energetics of Catalytic Reaction of Acetylcholinesterase (AChE) with Acetylcholine (ACh): Role of the Oxyanion Hole
Int. Elect. J. Mol. Des., 2, 712-722 (2003).
DOI:
128) A. Shimizu and H. Tachikawa
Molecular dynamics simulation for sodium atom in and on the two layers of C150H30 graphite plane
J. Phys. Chem. Solid., 64, 2397-2402 (2003).
DOI: 10.1016/S0022-3697(03)00279-8
127) A. Shimizu and H. Tachikawa
Molecular dynamics calculation on three lithium atoms in planar cluster model C150H30 for glassy carbon
J. Phys. Chem. Solid., 64, 2235-2243 (2003).
DOI: 10.1016/S0022-3697(03)00242-7
126) H. Tachikawa, M. Igarashi and T. Ishibashi
Ionization Dynamics of trans-Formanilide-H2O Complexes: A Direct ab Initio Dynamics Study
J. Phys. Chem. A, 107, 7505-7513 (2003).
DOI: 10.1021/jp035346l
125) H. Kawabata and H. Tachikawa
Ab initio and hybrid DFT study on the electronic states of fluorenone-Na complexes
Phys. Chem. Chem. Phys., 5, 3587-3590 (2003).
DOI: 10.1039/b305062a
124) H. Tachikawa and H. Kawabata
Structures and electronic states of gallium-acetone complexes: ab-initio DFT study
J. Organometal. Chemistry, 678, 56-60 (2003).
DOI: 10.1016/S0022-328X(03)00404-2
123) T. Seki, H. Tachikawa, T. Yamada and H. Hattori
Synthesis of phthalide-skelton using selective intramolecular Tishchenko reaction over solid base catalysts
J. Catal., 217, 117-126 (2003).
DOI: 10.1016/S0021-9517(02)00187-2
122) H. Tachikawa and H. Kawabata
Ab-initio DFT study on the mechanism of the electron conductivity of molecular devices composed of indium atoms and C=O carbonyl compounds
J. Mater. Chem., 13, 1293-1297 (2003).
DOI: 10.1039/b301913f
121) A. Shimizu and H. Tachikawa
Molecular dynamics simulation on diffusion of lithium atom pair in C150H30 cluster model for glassy carbon at very low temperatures
Electrochim. Acta, 48, 1727-1733 (2003).
DOI: 10.1016/S0013-4686(03)00152-X
120) H. Tachikawa and S. Abe
Ozone-Water 1:1 Complexes O3-H2O: An Ab Initio Study
Inorg. Chem., 42, 2188-2190 (2003).
DOI: 10.1021/ic0207101
119) H. Tachikawa
Electron Capture Dynamics of the Water Dimer: a direct ab initio dynamics study
Chem. Phys. Lett., 370, 188-196 (2003).
DOI: 10.1016/S0009-2614(03)00035-6
118) A. Shimizu and H. Tachikawa
Thermal behaviors of lithium in and on the two layers of C150H30 graphite plane: MD simulation
J. Phys. Chem. Solid., 64, 807-811 (2003).
DOI: 10.1016/S0022-3697(02)00379-7
117) H. Tachikawa and H. Kawabata
Dynamics of the Hole-Capture Processes in Biphenyl and Poly(4-vinylbiphenyl): A Direct ab Initio Trajectory Study
J. Phys. Chem. B, 107, 1113-1119 (2003).
DOI: 10.1021/jp021518n
116) A. Shimizu and H. Tachikawa
Thermal behavior of hydrogen atom intercalated between two layers of C150H30 graphite plane: MD simulation
J. Phys. Chem. Solid., 64, 419-423 (2003).
DOI: 10.1016/S0022-3697(02)00311-6
115) H. Tachikawa, T. Iyama and T. Fukuzumi
Decomposition dynamics of interstellar HCNH: Ab-initio MO and RRKM studies
Astronomy & Astrophysics, 397, 1-6 (2003).
DOI: 10.1051/0004-6361:20021508
2002年度
114) H. Tachikawa, M. Igarashi and T. Ishibashi
A Direct ab Initio Trajectory Study on the Gas-Phase SN2 reaction OH- + CH3Cl → CH3OH + Cl-
J. Phys. Chem. A, 106, 10977-10984 (2002).
DOI: 10.1021/jp0210632
113) H. Tachikawa, M. Igarashi and T. Ishibashi
A direct ab initio trajectory study on a microsolvated SN2 reaction F-(H2O) + CH3Cl at hyperthermal collision energy
Chem. Phys. Lett., 363, 355-361 (2002).
DOI: 10.1016/S0009-2614(02)01211-3
112) H. Tachikawa
An ab-initio direct trajectory study on the ionization processes of the benzene-NH3 complexes: Electronic state dependence on the complex formation processes
Phys. Chem. Chem. Phys., 4, 6018-6026 (2002).
DOI: 10.1039/b207635g
111) H. Tachikawa and T. Iyama
Electron detachment dynamics of the microsolvated benzophenone radical anion: A full dimensional direct ab-initio trajectory approach
Phys. Chem. Chem. Phys., 4, 5806-5812 (2002).
DOI: 10.1039/b207927p
110) M. Igarashi, T. Ishibashi and H. Tachikawa
A direct ab initio molecular dynamics study of the finite temperature effects on the hyperfine coupling constant of methyl radical-water complexes
J. Mol. Struct. (THEOCHEM), 594, 61-69 (2002).
DOI: 10.1016/S0166-1280(02)00338-X
109) H. Tachikawa
A Direct ab-Initio Trajectory Study on the Ionization Dynamics of the Water Dimer
J. Phys. Chem. A, 106, 6915-6921 (2002).
DOI: 10.1021/jp020871q
108) K. Komaguchi, Y. Ishiguri, H. Tachikawa and M. Shiotani
Selectivity and enormous H/D isotope effects on H atom abstraction by CH3 radicals in solid methylsilane at 3.0 K-115 K
Phys. Chem. Chem. Phys., 4, 5276-5280 (2002).
DOI: 10.1039/b206503g
107) H. Tachikawa, M. Igarashi and T. Ishibashi
Ab initio molecular dynamics (MD) calculations of chyperfine coupling constants of methyl radical
Chem. Phys. Lett., 352, 113-119 (2002).
DOI: 10.1016/S0009-2614(01)01427-0
106) H. Tachikawa
A full dimensional ab initio direct trajectory study on the ionization dynamics of SiH4
Phys. Chem. Chem. Phys., 4, 1135-1140 (2002).
DOI: 10.1039/b109641a
105) H. Tachikawa
Ab initio MO calculations of structures and electronic states of SF6 and SF6-
J. Phys. B, 35, 55-60 (2002).
DOI: 10.1088/0953-4075/35/1/304
104) H. Tachikawa
Temperature dependence of the hyperfine coupling constant of the D3O radical: a direct ab initio molecular dynamics (MD) study
Chem. Phys., 276, 257-262 (2002).
DOI: 10.1016/S0301-0104(01)00603-6
103) A. Shimizu and H. Tachikawa
The direct molecular orbital dynamics study on the hydrogen species adsorbed on the surface of planar graphite cluster model
J. Phys. Chem. Solid., 63, 759-763 (2002).
DOI: 10.1016/S0022-3697(01)00225-6
102) A. Shimizu and H. Tachikawa
Diffusion of Li+ ion in graphite cluster model at 800 K: a direct molecular orbital dynamics study
J. Phys. Chem. Solid., 63, 619-624 (2002).
DOI: 10.1016/S0022-3697(01)00202-5
101) H. Konno, K. Shiba, H. Tachikawa, T. Nakahashi, H. Oka and M. Inagaki
Nanospace due to the presence of boron and nitrogen in carbon films prepared from polyimide
Symthetic Metal., 125, 189-196 (2002).
DOI: 10.1016/S0379-6779(01)00532-X
2001年度
100) H. Tachikawa
Collision Energy Dependence on the Microsolvated SN2 Reaction of F-(H2O) with CH3Cl: A Full Dimensional Ab Initio Direct Dynamics Study
J. Phys. Chem. A, 105, 1260-1266 (2001).
DOI: 10.1021/jp003252v
99) H. Tachikawa, M. Igarashi and T. Ishibashi
Vibrational frequency-shifts of H2O caused by complex formation with a molecular cation: A density functional study
Phys. Chem. Chem. Phys., 3, 3052-3056 (2001).
DOI: 10.1039/b102698b
98) H. Tachikawa, S. Abe and T. Iyama
An ab Initio MO Study on the Structures and Electronic States of Hydrogen-Bonded O3-HF and SO2-HF Complexes
Inorg. Chem., 40, 1167-1171 (2001).
DOI: 10.1021/ic000880i
97) A. Shimizu and H. Tachikawa
The dynamics on migrations of Li+ ion and Li atom at 700 K around the circumference of graphite cluster model: A direct molecular dynamics Study
Chem. Phys. Lett., 339, 110-116 (2001).
DOI: 10.1016/S0009-2614(01)00324-4
96) H. Tachikawa and T. Yamano
A full dimensional direct ab initio dynamics study of the electron capture by SF6
Chem. Phys., 264, 81-89 (2001).
DOI: 10.1016/S0301-0104(00)00393-1
95) A. Shimizu and H. Tachikawa
Thermal vibrations of Li+ ion and Li atom at the circumference of graphite cluster model: a direct molecular dynamics calculation
J. Mol. Struct. (THEOCHEM), 544, 173-180 (2001).
DOI: 10.1016/S0166-1280(01)00376-1
94) H. Tachikawa
Ionization dynamics of CF4-H2O complexes: a full dimensional ab initio trajectory Study
Chem. Phys., 273, 149-157 (2001).
DOI: 10.1016/S0301-0104(01)00480-3
93) A. Shimizu, M. Inagaki and H. Tachikawa
Dynamics of Hydrogen and Proton Trapped in Diamond Lattice-A Direct Molecular Orbital Dynamics Approach
J. Chem. Eng. Jpn., 34, 207-210 (2001).
DOI: 10.1252/jcej.34.207
92) H. Tachikawa and T. Yamano
Ab initio MO calculations of hyperfine coupling constants of hydronium radical H3O
Chem. Phys. Lett., 335, 305-310 (2001).
DOI: 10.1016/S0009-2614(01)00040-9
91) H. Tachikawa, S. Abe and T. Iyama
Ab-initio MO calculations of the decay processes of HFCO on the trip let energy surface
J. Mol. Struct. (THEOCHEM), 538, 261-266 (2001).
DOI: 10.1016/S0166-1280(00)00695-3
90) T. Seki, H. Kabashima, K. Akutsu, H. Tachikawa and H. Hattori
Mixed Tishchenko Reaction over Solid Base Catalysts
J. Catal., 204, 393-401 (2001).
DOI: 10.1006/jcat.2001.3414
89) Y. Aoki, H. Konno and H. Tachikawa
The electronic and magnetic properties of LaCrO4 and Nd1-xCaxCrO4 (x=0-0.2) and the conduction mechanism
J. Mater. Chem., 11, 1214-1221 (2001).
DOI: 10.1039/b007968p
2000年度
88) H. Tachikawa
Direct Ab Initio Dynamics Study on a Gas Phase Microsolvated SN2 Reaction of F-(H2O) with CH3Cl
J. Phys. Chem. A, 104, 497-503 (2000).
DOI: 10.1021/jp993066t
87) H. Tachikawa
Full Dimensional Ab Initio Dynamics Calculations of Electron Capture Processes of the H4+ Ion
J. Phys. Chem. A, 104, 7738-7743 (2000).
DOI: 10.1021/ja0005219
86) H. Tachikawa
Dynamics of ionization processes of the ethylene-HF complex: a direct ab-initio dynamics study
Phys. Chem. Chem. Phys., 2, 839-845 (2000).
DOI: 10.1039/a907395g
85) H. Tachikawa
The ionization dynamics of SF6: a full dimensional direct ab initio dynamics study
J. Phys. B, 33, 1725-1733 (2000).
DOI: 10.1088/0953-4075/33/9/304
84) H. Tachikawa
Full dimensional ab-initio dynamics calculations of electron capture processes by the H3O+ ion
Phys. Chem. Chem. Phys., 2, 4327-4333 (2000).
DOI: 10.1039/b002559n
83) H. Tachikawa
A full dimensional ab initio dynamics study on the ionization processes of CF4
J. Phys. B, 33, 2367-2376 (2000).
DOI: 10.1088/0953-4075/33/12/317
82) M. Igarashi and H. Tachikawa
Direct ab initio dynamics study of the photoelectron detachment processes of the H3O- anion
Int. J. Mass Spectrom., 197, 243-252 (2000).
DOI: 10.1016/S1387-3806(99)00261-4
81) A. Shimizu and H. Tachikawa
Thermal activation of the trapped proton in diamond crystal: direct molecular dynamics calculation
Chem. Phys. Lett., 323, 448-453 (2000).
DOI: 10.1016/S0009-2614(00)00547-9
80) A. Shimizu, H. Tachikawa and M. Inagaki
Dynamics of hydrogen and muonium atoms trapped in diamond crystal
Solid State Ionics, 127, 157-162 (2000).
DOI: 10.1016/S0167-2738(99)00023-5
79) H. Tachikawa
Full dimensional ab initio direct dynamics calculations of the ionization of H2 clusters (H2)n (n=3, 4 and 6)
Phys. Chem. Chem. Phys., 2, 4702-4707 (2000).
DOI: 10.1039/b004969g
78) A. Shimizu and H. Tachikawa
Dynamics behavior of lithium in graphite lattice: MD calculation approach
J. Phys. Chem. Solid., 61, 1895-1899 (2000).
DOI: 10.1016/S0022-3697(00)00073-1
77) Y. Aoki, H. Konnno, H. Tachikawa and M. Inagaki
Characterization of LaCrO4 and NdCrO4 by XRD, Raman Spectroscopy, and ab Initio Molecular Orbital Calculations
Bull. Chem. Soc. Jpn., 73, 1197-1203 (2000).
DOI: 10.1246/bcsj.73.119
1999年度
76) H. Tachikawa
Electron Localization in Polysilane Radical Ions
J. Phys. Chem. A, 103, 2501-2505 (1999).
DOI: 10.1021/jp983741j
75) H. Tachikawa
Ionization Dynamics of the Benzene-HF Complex: A Direct ab Initio Dynamics Study
J. Phys. Chem. A, 103, 6873-6879 (1999).
DOI: 10.1021/jp991605o
74) H. Tachikawa
Reaction mechanism of the astrochemical electron capture reaction HCNH+ + e- → HNC + H : a direct ab-initio dynamics study
Phys. Chem. Chem. Phys., 1, 4925-4930 (1999).
DOI: 10.1039/a905817f
73) H. Tachikawa
Dynamics of ionization processes of methanol dimer: a direct ab-initio dynamics study
Chem. Phys., 244, 263-272 (1999).
DOI: 10.1016/S0301-0104(99)00157-3
72) H. Tachikawa
A direct molecular orbital dynamics study on the hydrogen atom trapped in crystalline silicon
Chem. Phys. Lett., 300, 577-582 (1999).
DOI: 10.1016/S0009-2614(98)01417-1
71) H. Tachikawa
Mechanism of the product vibrational-rotational state selectivity in a gas phase ion-molecule collision O- + HF → OH(v, J) + F-
J. Phys. B, 32, 1451-1458 (1999).
DOI: 10.1088/0953-4075/32/6/009
70) H. Tachikawa
Photodissociation dynamics of formyl fluoride via the triplet state surface: a direct ab-initio dynamics study
Phys. Chem. Chem. Phys., 1, 2675-2679 (1999).
DOI: 10.1039/a901011d
69) H. Tachikawa and M. Igarashi
A direct ab-initio dynamics study on a gas phase SN2 reaction F- + CH3Cl → FCH3 + Cl-: dynamics of near-collinear collision
Chem. Phys. Lett., 303, 81-86 (1999).
DOI: 10.1016/S0009-2614(99)00212-2
68) H. Tachikawa and A. Shimizu
Classical Dynamics of the Hydrogen atom and Muonium Trapped in Diamond Clusters: A Direct Ab-initio Dynamics Study
Bull. Chem. Soc. Jpn., 72, 1491-1496 (1999).
DOI: 10.1246/bcsj.72.1491
67) R.N. Dixon and H. Tachikawa
The photodetachment spectrum of OHF-: the influence of vibration at a transition state
Molec. Phys., 97, 195-203 (1999).
DOI: 10.1080/00268979909482822
66) Y. Yamada and H. Tachikawa
A direct MO dynamics study on the photoreaction of permethylcyclopentasilane via a triplet energy surface (Me2Si)5 (T1) → (Me2Si)4 + Me2Si:
J. Photochem. Photobiol. A, 122, 145-149 (1999).
DOI: 10.1016/S1010-6030(99)00017-9
65) H. Tachikawa, Y. Yamada and T. Iyama
Mechanism of silylene extrusion reaction in cyclic polysilane via triplet energy surface: a direct MO dynamics study
Can. J. Chem., 77, 1419-1423 (1999).
DOI: 10.1139/cjc-77-8-1419
64) A. Shimizu, M. Inagaki and H. Tachikawa
Temperature effect on the spin density of hydrogen atom trapped in the interstitial site of diamond crystal: a direct molecular orbital dynamics approach
J. Phys. Chem. Solid., 60, 1811-1815 (1999).
DOI: 10.1016/S0022-3697(99)00199-7
63) A. Shimizu and H. Tachikawa
A direct molecular orbital dynamics study on proton transfer in the diamond lattice
Chem. Phys. Lett., 314, 516-521 (1999).
DOI: 10.1016/S0009-2614(99)01097-0
62) J. Nishihira and H. Tachikawa
Theoretical Evaluation of a Model of the Catalytic Triads of Serine and Cysteine Proteases by ab initio Molecular Orbital Calculation
J. Theor. Biol., 196, 513-519 (1999).
DOI: 10.1006/jtbi.1998.0851
61) T. Takayanagi, Y. Kurosaki and H. Tachikawa
Ab initio MO calculations on potential energy surfaces of CCl4, is a C2v contact ion pair an isomer of Td-CCl4?
Radiat. Phys. Chem., 55, 367-371 (1999).
DOI: 10.1016/S0969-806X(99)00204-2
60) H. Konno, H. Oka, K. Shiba, H. Tachikawa and M. Inagaki
Carbonization of boron containing polyimide films – B-N bond formation –
Carbon, 37, 887-895 (1999).
DOI: 10.1016/S0008-6223(98)00203-6
59) C. Maul, C. Dietrich, T. Haas, K-H. Gericke, H. Tachikawa, S.R. Langford, M. Kono, C.L. Reed, R.N. Dixon and M.N.R. Ashfold
Ultraviolet photolysis of formyl fluoride: the F + HCO product channel
Phys. Chem. Chem. Phys., 1, 767-772 (1999).
DOI: 10.1039/a809693g
58) T. Ichikawa, K. Kagei, Y. Ishitani, H. Tachikawa and H. Koizumi
Control factors for hydrogen-atom abstraction from organic molecules in cryogenic solids
Radiat. Phys. Chem., 55, 529-534 (1999).
DOI: 10.1016/S0969-806X(99)00241-8
57) T. Ichikawa, H. Tachikawa, T. Kumada, J. Kumagai and T. Miyazaki
Hydrogen radical anions and electron bubbles in solid hydrogen
Chem. Phys. Lett., 307, 283-286 (1999).
DOI: 10.1016/S0009-2614(99)00459-5
56) T. Ichikawa, K. Kagei, H. Tachikawa and Y. Ishitani
Matrix Effect on Hydrogen Atom Tunneling from Alkane to Free Deuterium Atoms in Cryogenic Solid
J. Phys. Chem. A, 103, 6288-6294 (1999).
DOI: 10.1021/jp990736m
1998年度
55) H. Tachikawa
Electronic to vibrational and rotational energy transfer in S(1D) + CO quenching reaction: Ab initio MO and surface hopping trajectory studies
J. Chem. Phys., 108, 3966-3973 (1998).
DOI: 10.1063/1.475799
54) H. Tachikawa
A Direct Ab Initio Dynamics Study on the Finite Temperature Effects on the Hyperfine Coupling Constant of a Weakly Bonded Complex
J. Phys. Chem. A, 102, 7065-7069 (1998).
DOI: 10.1021/jp981733x
53) H. Tachikawa and M. Igarashi
Dynamics of the Ionization Processes of Benzene-H2O Clusters: A Direct ab Initio Dynamics Study
J. Phys. Chem. A, 102, 8648-8656 (1998).
DOI: 10.1021/jp981464a
52) H. Tachikawa
Photoreaction dynamics of permethylcyclohexasilane (Me2Si)6 via triplet state surface: A direct MO dynamics study
J. Organometal. Chem., 555, 161-166 (1998).
DOI: 10.1016/S0022-328X(97)00788-2
51) H. Tachikawa
Solvation dynamics of the fluorenone radical anion by methanol: a direct MO dynamics study
J. Mol. Struct. (THEOCHEM), 427,191-198 (1998).
DOI: 10.1016/S0166-1280(97)00202-9
50) H. Tachikawa and E. Komatsu
Structures and electronic states of the electron donor-acceptor (EDA) complexes: trimethylamine-halogen complex (CH3)3N…F2
Inorg. Chim. Acta, 281, 85-89 (1998).
DOI: 10.1016/S0020-1693(98)00147-9
49) H. Tachikawa, M. Igarashi and K. Komaguchi
Formation mechanism of CCl4- anion in condensed phase: a direct ab initio dynamics study
Int. J. Mass Spectrom. Ion Process., 177, 17-21 (1998).
DOI: 10.1016/S1387-3806(98)14024-1
48) A. Shimizu and H. Tachikawa
AN AB INITIO MO STUDY OF THE INTERACTION BETWEEN Li AND Na WITH A DANGLING BOND ON A Si(111) SURFACE MODEL CLUSTER
J. Phys. Chem. Solids., 59, 929-936 (1998).
DOI: 10.1016/S0022-3697(98)00009-2
47) M. Inagaki, H. Tachikawa, T. Nakahashi, H. Konno and Y. Higashiyama
THE CHEMICAL BONDING STATE OF NITROGEN IN KAPTON-DERIVED CARBON FILM AND ITS EFFECT ON THE GRAPHITIZATION PROCESS
Carbon, 36, 1021-1025 (1998).
DOI: 10.1016/S0008-6223(97)00236-4
46) T. Takayanagi, Y. Kurosaki and H. Tachikawa
Application of ab initio direct dynamics calculations on the ionization and electron attachment processes for the CCl3F molecule
Int. J. Mass Spectrom., 176, 227-235 (1998).
DOI: 10.1016/S1387-3806(98)14036-8
45) H. Tachikawa, T. Hamabayashi and M. Igarashi
Collision energy- and spin-orbit coupling-dependence of quenching probability in the electronic energy transfer reaction S(1D) + CO → S(3P) + CO(v,J)
J. Mol. Struct. (THEOCHEM), 453, 191-196 (1998).
DOI: 10.1016/S0166-1280(98)00201-2
44) M. Igarashi and H. Tachikawa
Ab initio molecular orbital study on the gas phase SN2 reaction F- + CH3Cl → CH3F + Cl-
Int. J. Mass Spectrom., 181, 151-157 (1998).
DOI: 10.1016/S1387-3806(98)14195-7
1997年度
43) H. Tachikawa
Dynamics of Electron Attachment and Ionization Processes in the CCl4 Molecules: An ab Initio MO and Direct Dynamics Study
J. Phys. Chem. A, 101, 7454-7459 (1997).
DOI: 10.1021/jp9717150
42) H. Tachikawa
Electronic structures of linear polysilane radical cations in ground and low-lying excited states: a theoretical Study
Chem. Phys. Lett., 265, 455-459 (1997).
DOI: 10.1016/S0009-2614(96)01478-9
41) H. Tachikawa, K. Ohnishi, T. Hamabayashi and H. Yoshida
Translational Relaxation of Hot O(1D) by Inelastic Collision with N2 Molecule: Ab Initio MO and Classical Trajectory Studies
J. Phys. Chem. A, 101, 2229-2232 (1997).
DOI: 10.1021/jp961760s
40) H. Tachikawa and K. Komaguchi
Direct ab initio dynamics and MO studies on the formation reaction of ammonia dimer cations by NH3+ + NH3 reaction
Int. J. Mass. Spectrom., 164, 39-44 (1997).
DOI: 10.1016/S0168-1176(97)00050-5
39) H. Tachikawa
Electronic structures of linear germane-silane copolymer radical anions [Me(SiMe2)n(GeMe2)nMe]- (n = 3-7) in ground and low-lying excited states. A theoretical study
J. Organometal. Chem., 547, 337-341 (1997).
DOI: 10.1016/S0022-328X(97)00395-1
38) H. Tachikawa, T. Iyama and T. Hamabayashi
Metal-ligand interactions of the Cu-NO complex at the ground and low-lying excited states: an ab initio MO study
Electronic J. Theoret. Chem., 2, 263-267 (1997).
DOI: 10.1002/ejtc.55
37) H. Tachikawa
Electronic structures of linear polysilane radical anions for ground and low-lying excited states: A theoretical Study
Chem. Phys. Lett., 281, 221-225 (1997).
DOI: 10.1016/S0009-2614(97)01226-8
36) J. Nishihira and H. Tachikawa
Theoretical Study on the Interaction Between Dopamine and its Receptor by ab initio Molecular Orbital Calculation
J. Theor. Biol., 185, 157-163 (1997).
DOI: 10.1006/jtbi.1996.0262
35) Y. Itagaki, M. Shiotani, and H. Tachikawa
Electronic Structure of Methylacetylene Radical Anion: An EPR and MO Study
Acta. Chim. Scand., 51, 220-223 (1997).
DOI:
34) T. Ichikawa, H. Tachikawa, J. Kumagai, T. Kumada and T. Miyazaki
Stabilization of Hydrogen Radical Anions in Solid Hydrogen
J. Phys. Chem. A, 101, 7315-7317 (1997).
DOI: 10.1021/jp971923s
1996年度
33) H. Tachikawa
Dynamic Spectral Shift of Benzophenone Radical Anion Caused by the Solvent Molecule Reorientation. Semiempirical PM3-MO and Classical Trajectory Studies
J. Phys. Chem., 100, 17090-17093 (1996).
DOI: 10.1021/jp961130q
32) H. Tachikawa
Dynamics of the vibrational mode-specific proton transfer reaction NH3+(nu1) + NH3 → NH2 + NH4+: ab initio MO and classical trajectory studies
Chem. Phys., 211, 305-312 (1996).
DOI: 10.1016/0301-0104(96)00205-4
31) H. Tachikawa
Ab initio MRSDCI calculations of the g-tensor components of [Cu(H2O)6]2+ complexes
Chem. Phys. Lett., 260, 582-588 (1996).
DOI: 10.1016/0009-2614(96)00922-0
30) H. Tachikawa and H. Yoshida
Photodissociation mechanism of MgN2+ ion-molecule complex. An ab initio MO study
J. Mol. Struct. (THEOCHEM), 363, 263-268 (1996).
DOI: 10.1016/0166-1280(95)04441-8
29) J. Kumagai, H. Tachikawa , H. Yoshida and T. Ichikawa
Interchain Migration of Electrons and Holes in Polysilanes
J. Phys. Chem., 100, 16777-16778 (1996).
DOI: 10.1021/jp961004m
1995年度
28) H. Tachikawa
A Theoretical Study on the Vibrational-Rotational-State Selectivity in Chemical Reactions: Proton-Transfer Reaction F- + HCl(X1SIGMA) → HF(nu,J) + Cl-
J. Phys. Chem., 99, 255-261 (1995).
DOI: 10.1021/j100001a039
27) H. Tachikawa, T. Hamabayashi and H. Yoshida
Electronic- to-Vibrational and -Rotational Energy Transfer in the O(1D) + N2 Quenching Reaction: Ab Initio MO and Surface-Hopping Trajectory Studies
J. Phys. Chem., 99, 16630-16635 (1995).
DOI: 10.1021/j100045a023
26) H. Tachikawa and A. Murakami
Theoretical Study on the Large Anisotropy of the g-Factor in a Hydrated Metal Complex
J. Phys. Chem., 99, 11046-11050 (1995).
DOI: 10.1021/j100028a002
25) H. Tachikawa, N. Hokari and H. Yoshida
On the hydrogen abstraction reaction CH3 + CH3CN → CH4 + CH2CN. Importance of short-cut tunneling paths on the two-dimensional potential energy surface
Chem. Phys. Lett., 241, 7-12 (1995).
DOI: 10.1016/0009-2614(95)00581-N
24) H. Tachikawa and T. Tsuchida
The electronic states and Lewis acidity of surface aluminum atoms in gamma-Al2O3 model cluster: An ab initio MO study
J. Mol. Catal. A-Chem., 96, 277-282 (1995).
DOI: 10.1016/1381-1169(94)00059-X
23) H. Tachikawa and E. Komatsu
Structures and Electronic States of the Electron Donor-Acceptor Complexes NH3-X2 (X = F and Cl): An ab-Initio MO Study
Inorg. Chem., 34, 6546-6549 (1995).
DOI: 10.1021/ic00130a023
22) H. Tachikawa, Y. Takatori, A. Ohtake, J. Kumagai and H. Yoshida
Formation and isomerization mechanisms of M+CO2- (M=Li, Na) ion-pair complexes. An ab initio MO and RRKM study
J. Mol. Struc. (THEOCHEM), 342, 1-7 (1995).
DOI: 10.1016/0166-1280(95)90071-3
21) Y. Inagaki, M. Abe, Y. Matsumi, M. Kawasaki and H. Tachikawa
Collisional Excitation of CO by S(1D)/S(3P) Atoms
J. Phys. Chem., 99, 12822-12828 (1995).
DOI: 10.1021/j100034a022
1994年度
20) H. Tachikawa, H. Takamura and H. Yoshida
Potential Energy Surfaces and Dynamics of Proton-Transfer Reaction O- + HF → OH(nu) + F-
J. Phys. Chem., 98, 5298-5302 (1994).
DOI: 10.1021/j100071a020
19) H. Tachikawa and S. Tomoda
A theoretical study on the vibrationally state-selected hydrogen transfer reaction: NH3+(nu) + NH3 → NH4+ + NH2. An ab initio MR-SD-CI and classical trajectory approach
Chem. Phys., 182, 185-194 (1994).
DOI: 10.1016/0301-0104(94)00040-9
18) H. Tachikawa and N. Ohta
Photodissociation mechanism of acetaldehyde: RRK and RRKM study
Chem. Phys. Lett., 224, 465-469 (1994).
DOI: 10.1016/0009-2614(94)00578-8
17) H. Tachikawa, S. Lunell, C. Tornkvist and A. Lund
Theoretical study of vibrational coupling effects on the isomerization reaction CH3O → CH2OH in frozen methanol
J. Mol. Struct. (THEOCHEM), 304, 25-33 (1994).
DOI: 10.1016/0166-1280(94)80004-9
16) M. Abe, Y. Inagaki, L. L. Springsteen, Y. Matsumi, M. Kawasaki and H. Tachikawa
Collisional Excitation of CO Molecules by O(1D) Atoms
J. Phys. Chem., 98, 12641-12645 (1994).
DOI: 10.1021/j100099a030
15) N. Ichinose, K. Mizuno, Y. Otsuji and H. Tachikawa
Theoretical Study on the Photochemical C-C Bond Cleavage Reaction via Acetophenone-type Excited Triplet State
Tetrahedron Lett., 35(4), 587-590 (1994).
DOI: 10.1016/S0040-4039(00)75845-X
1993年度
14) H. Tachikawa, A. Ohtake and H. Yoshida
A Theoretical Study of Charge-Transfer Reactions: Potential Surface and Classical Trajectory Study of N+ + CO → N + CO+
J. Phys. Chem., 97, 11944-11949 (1993).
DOI: 10.1021/j100148a016
13) H. Tachikawa, N. Hokari and H. Yoshida
An ab-Initio MO Study on Hydrogen Abstraction from Methanol by Methyl Radical
J. Phys. Chem., 97, 10035-10041 (1993).
DOI: 10.1021/j100141a023
12) H. Tachikawa
Reaction mechanism of the radical isomerization from CH3O to CH2OH in frozen methanol. An ab initio MO and RRKM study
Chem. Phys. Lett., 212, 27-31 (1993).
DOI: 10.1016/0009-2614(93)87102-9
11) H. Tachikawa, H. Murai and H. Yoshida
Structures and Electronic States of Ion-pair Complexes formed between a Carbonyl Compound and a Sodium Atom
An ab initio Molecular Orbital and MRSDCI Study
J. Chem. Soc. Faraday Trans., 89, 2369-2373 (1993).
DOI: 10.1039/ft9938902369
10) H. Tachikawa, A. Lund and M. Ogasawara
A model calculation on structures and excitation energies of the hydrated electron
Can. J. Chem., 71, 118-124 (1993).
DOI: 10.1139/v93-017
9) 土田猛，田地川浩人
アルミナにおけるＡｌの配位数と表面性質の関連について
表面科学, 14, 272-277 (1993).
DOI: 10.1380/jsssj.14.272
1992年度
8) H. Tachikawa, S. Lunell, C. Tornkvist and A. Lund
Theoretical Study on Solvation Effects in Chemical Reactions: A Vibrational Coupling Model
Int. J. Quantum Chem., 43, 449-461 (1992).
DOI: 10.1002/qua.560430402
7) H. Tachikawa, M. Shiotani and K. Ohta
Structure and Formation Mechanisms of Methyl- and Dimethylacetylene Dimer Cations: ESR and ab Initio MO studies
J. Phys. Chem., 96, 164-171 (1992).
DOI: 10.1021/j100180a033
6) H. Konno, H. Tachikawa, A. Furusaki and R. Furuichi
Characterization of Lanthanum(III) Chromium(V) Tetraoxide by X-Ray Photoelectron Spectroscopy
Analytical Science., 8, 641-646 (1992).
DOI: 10.2116/analsci.8.641
1991年度
5) H. Tachikawa, H. Yoshida and M. Ogasawara
STRUCTURE AND REACTIVITY OF PMMA ION RADICALS-AN AB-INITIO APPROACH
Radiat. Phys. Chem., 37, 107-110 (1991).
DOI: 10.1016/1359-0197(91)90206-H
1990年度
4) H. Tachikawa, T. Ichikawa and H. Yoshida
Hydration Structure of Titanium(III) Ion. ESR and Electron Spin-Echo Study
J. Am. Chem. Soc., 112, 977-982 (1990).
DOI: 10.1021/ja00159a012
3) H. Tachikawa, T. Ichikawa and H. Yoshida
Geometrical Structure and Electronic States of Hydrated Titanium(III) Ion. An ab Initio CI Study
J. Am. Chem. Soc., 112, 982-987 (1990).
DOI: 10.1021/ja00159a013
2) H. Tachikawa and M. Ogasawara
Ab Initio Molecular Orbital Study on Water Dimer Anions
J. Phys. Chem., 94, 1746-1750 (1990).
DOI: 10.1021/j100368a008
1988年度
1) H. Tachikawa, M. Ogasawara, M. Lindgren and A. Lund
Ab Initio Calculation on Localized Electrons in Alcoholic Matrix: Hydrogen-Bond Defect Model
J. Phys. Chem., 92, 1712-1715 (1988).
DOI: 10.1021/j100318a004