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Items: 1 to 50 of 204

1.

Reaction Behavior of NO Molecule on Surface of Mn Particle (M = Ru, Rh, Pd, and Ag; n = 13 and 55): Theoretical Study of Its Dependence on Transition-Metal Element.

Takagi N, Ishimura K, Fukuda R, Ehara M, Sakaki S.

J Phys Chem A. 2019 Jul 17. doi: 10.1021/acs.jpca.9b04069. [Epub ahead of print]

PMID:
31313931
2.

[Situation and Problems of Activities for Cancer Cooperative Treatment in Kumamoto].

Sakai K, Kishi H, Ohtake H, Hamaguchi H, Yoshida M, Gotoh K, Hida N, Uchiyama E, Nakagawa M, Miyamoto N, Ehara M, Adachi M, Ihara K, Uemura Y, Usuku K, Katabuchi H.

Gan To Kagaku Ryoho. 2019 Jul;46(7):1151-1157. Japanese.

PMID:
31296821
3.

Crystallographic characterization of Er3N@C2n (2n = 80, 82, 84, 88): the importance of a planar Er3N cluster.

Hu S, Zhao P, Shen W, Yu P, Huang W, Ehara M, Xie Y, Akasaka T, Lu X.

Nanoscale. 2019 Jul 28;11(28):13415-13422. doi: 10.1039/c9nr04330f. Epub 2019 Jul 5.

PMID:
31276150
4.

The direct observation of the doorway 1nπ* state of methylcinnamate and hydrogen-bonding effects on the photochemistry of cinnamate-based sunscreens.

Kinoshita SN, Inokuchi Y, Onitsuka Y, Kohguchi H, Akai N, Shiraogawa T, Ehara M, Yamazaki K, Harabuchi Y, Maeda S, Ebata T.

Phys Chem Chem Phys. 2019 Jul 1. doi: 10.1039/c9cp02914a. [Epub ahead of print]

PMID:
31259349
5.

Light-driven molecular switch for reconfigurable spin filters.

Suda M, Thathong Y, Promarak V, Kojima H, Nakamura M, Shiraogawa T, Ehara M, Yamamoto HM.

Nat Commun. 2019 Jun 5;10(1):2455. doi: 10.1038/s41467-019-10423-6.

6.

Gold-Palladium Nanocluster Catalysts for Homocoupling: Electronic Structure and Interface Dynamics.

Ehara M, Priyakumar UD.

Chem Rec. 2019 May;19(5):947-959. doi: 10.1002/tcr.201800177. Epub 2019 Jan 21. Review.

PMID:
30663242
7.

Heat-Resistant Properties in the Phosphorescence of trans-Bis[β-(iminomethyl)aryloxy]platinum(II) Complexes: Effect of Aromaticity on d-π Conjugation Platforms.

Inoue R, Naito M, Ehara M, Naota T.

Chemistry. 2019 Mar 7;25(14):3650-3661. doi: 10.1002/chem.201805785. Epub 2019 Feb 13.

PMID:
30623493
8.

Special Issue: Next Generation Li and Na Rechargeable Batteries.

Ehara M, Yamashita K.

Chem Rec. 2018 Dec 28. doi: 10.1002/tcr.201800196. [Epub ahead of print] No abstract available.

PMID:
30592369
9.

Control of near infrared photoluminescence properties of single-walled carbon nanotubes by functionalization with dendrons.

Maeda Y, Konno Y, Yamada M, Zhao P, Zhao X, Ehara M, Nagase S.

Nanoscale. 2018 Dec 13;10(48):23012-23017. doi: 10.1039/c8nr07983h.

PMID:
30500038
10.

Preferential Photoreaction in a Porous Crystal, Metal-Macrocycle Framework: PdII-Mediated Olefin Migration over [2+2] Cycloaddition.

Yonezawa H, Tashiro S, Shiraogawa T, Ehara M, Shimada R, Ozawa T, Shionoya M.

J Am Chem Soc. 2018 Dec 5;140(48):16610-16614. doi: 10.1021/jacs.8b08534. Epub 2018 Nov 26.

PMID:
30407819
11.

Electronic processes in NO dimerization on Ag and Cu clusters: DFT and MRMP2 studies.

Takagi N, Nakagaki M, Ishimura K, Fukuda R, Ehara M, Sakaki S.

J Comput Chem. 2019 Jan 5;40(1):181-190. doi: 10.1002/jcc.25568. Epub 2018 Oct 31.

PMID:
30378149
12.

Photophysical properties of fluorescent imaging biological probes of nucleic acids: SAC-CI and TD-DFT Study.

Shiraogawa T, Candel G, Fukuda R, Ciofini I, Adamo C, Okamoto A, Ehara M.

J Comput Chem. 2019 Jan 5;40(1):127-134. doi: 10.1002/jcc.25553. Epub 2018 Aug 24.

PMID:
30144120
13.

Origin of Nb2 O5 Lewis Acid Catalysis for Activation of Carboxylic Acids in the Presence of a Hard Base.

Hirunsit P, Toyao T, Siddiki SMAH, Shimizu K, Ehara M.

Chemphyschem. 2018 Nov 5;19(21):2848-2857. doi: 10.1002/cphc.201800723. Epub 2018 Sep 3.

14.

Ni-Catalyzed Dimerization and Hydroperfluoroarylation of 1,3-Dienes.

Iwasaki T, Min X, Fukuoka A, Zhu L, Qiu R, Yang T, Ehara M, Sudalai A, Kambe N.

J Org Chem. 2018 Aug 17;83(16):9267-9277. doi: 10.1021/acs.joc.8b01266. Epub 2018 Jun 21.

PMID:
29893131
15.

Nickel-catalyzed coupling reaction of alkyl halides with aryl Grignard reagents in the presence of 1,3-butadiene: mechanistic studies of four-component coupling and competing cross-coupling reactions.

Iwasaki T, Fukuoka A, Yokoyama W, Min X, Hisaki I, Yang T, Ehara M, Kuniyasu H, Kambe N.

Chem Sci. 2018 Jan 5;9(8):2195-2211. doi: 10.1039/c7sc04675h. eCollection 2018 Feb 28.

16.

Different photoisomerization routes found in the structural isomers of hydroxy methylcinnamate.

Kinoshita SN, Miyazaki Y, Sumida M, Onitsuka Y, Kohguchi H, Inokuchi Y, Akai N, Shiraogawa T, Ehara M, Yamazaki K, Harabuchi Y, Maeda S, Taketsugu T, Ebata T.

Phys Chem Chem Phys. 2018 Jul 4;20(26):17583-17598. doi: 10.1039/c8cp00414e.

PMID:
29693100
17.

Theoretical Insights into Monometallofullerene Th@C76: Strong Covalent Interaction between Thorium and the Carbon Cage.

Zhao P, Zhao X, Ehara M.

Inorg Chem. 2018 Mar 19;57(6):2961-2964. doi: 10.1021/acs.inorgchem.7b03114. Epub 2018 Feb 26.

PMID:
29481070
18.

Temporary Anion States of Ethene Interacting with Single Molecules of Methane, Ethane, and Water.

Sommerfeld T, Melugin JB, Ehara M.

J Phys Chem A. 2018 Mar 8;122(9):2580-2586. doi: 10.1021/acs.jpca.7b12669. Epub 2018 Feb 26.

PMID:
29451793
19.

Frenkel-exciton decomposition analysis of circular dichroism and circularly polarized luminescence for multichromophoric systems.

Shiraogawa T, Ehara M, Jurinovich S, Cupellini L, Mennucci B.

J Comput Chem. 2018 Jun 15;39(16):931-935. doi: 10.1002/jcc.25169. Epub 2018 Jan 31.

PMID:
29384204
20.

Synthesis and Optical Properties of Excited-State Intramolecular Proton Transfer Active π-Conjugated Benzimidazole Compounds: Influence of Structural Rigidification by Ring Fusion.

Takagi K, Ito K, Yamada Y, Nakashima T, Fukuda R, Ehara M, Masu H.

J Org Chem. 2017 Dec 1;82(23):12173-12180. doi: 10.1021/acs.joc.7b01967. Epub 2017 Nov 8.

PMID:
29090911
21.

Quantum Chemical Insight into La2C96: Metal Carbide Fullerene La2C2@C94 versus Dimetallofullerene La2@C96.

Zhao R, Yuan K, Zhao S, Zhao X, Ehara M.

Inorg Chem. 2017 Oct 2;56(19):11883-11890. doi: 10.1021/acs.inorgchem.7b01833. Epub 2017 Sep 21.

PMID:
28933834
22.

Theoretical Insight into Sc2C76: Carbide Clusterfullerene Sc2C2@C74 versus Dimetallofullerene Sc2@C76.

Zhao P, Zhao X, Ehara M.

Inorg Chem. 2017 Sep 5;56(17):10195-10203. doi: 10.1021/acs.inorgchem.7b00760. Epub 2017 Aug 21.

PMID:
28825804
23.

A Theoretical Investigation on CO Oxidation by Single-Atom Catalysts M1/γ-Al2O3 (M=Pd, Fe, Co, and Ni).

Yang T, Fukuda R, Hosokawa S, Tanaka T, Sakaki S, Ehara M.

ChemCatChem. 2017 Apr 7;9(7):1222-1229. doi: 10.1002/cctc.201601713. Epub 2017 Mar 16.

24.

Diels-Alder Cycloaddition of Cyclopentadiene and C60 at the Extreme High Pressure.

Yang T, Fukuda R, Cammi R, Ehara M.

J Phys Chem A. 2017 Jun 8;121(22):4363-4371. doi: 10.1021/acs.jpca.7b02805. Epub 2017 May 26.

PMID:
28510432
25.

Resonance Energies and Lifetimes from the Analytic Continuation of the Coupling Constant Method: Robust Algorithms and a Critical Analysis.

Sommerfeld T, Melugin JB, Hamal P, Ehara M.

J Chem Theory Comput. 2017 Jun 13;13(6):2550-2560. doi: 10.1021/acs.jctc.6b01228. Epub 2017 May 2.

PMID:
28426206
26.

Comparing the performance of TD-DFT and SAC-CI methods in the description of excited states potential energy surfaces: An excited state proton transfer reaction as case study.

Savarese M, Raucci U, Fukuda R, Adamo C, Ehara M, Rega N, Ciofini I.

J Comput Chem. 2017 May 30;38(14):1084-1092. doi: 10.1002/jcc.24780.

PMID:
28409849
27.
28.

Probing the electronic structures of Con (n = 1-5) clusters on γ-Al2O3 surfaces using first-principles calculations.

Yang T, Ehara M.

Phys Chem Chem Phys. 2017 Feb 1;19(5):3679-3687. doi: 10.1039/c6cp06785a.

PMID:
28094369
29.

Special Issue on New Challenges for Catalysis from Theory to Experiment.

Ehara M.

Chem Rec. 2016 Oct;16(5):2186. doi: 10.1002/tcr.201600114. Epub 2016 Aug 26. No abstract available.

PMID:
27562468
30.

Multistep Intersystem Crossing Pathways in Cinnamate-Based UV-B Sunscreens.

Yamazaki K, Miyazaki Y, Harabuchi Y, Taketsugu T, Maeda S, Inokuchi Y, Kinoshita SN, Sumida M, Onitsuka Y, Kohguchi H, Ehara M, Ebata T.

J Phys Chem Lett. 2016 Oct 6;7(19):4001-4007. Epub 2016 Sep 28.

PMID:
27657500
31.

Regioselectivity of Sc2C2@C3v(8)-C82: Role of the Sumanene-Type Hexagon in Diels-Alder Reaction.

Zhao P, Zhao X, Ehara M.

J Org Chem. 2016 Sep 16;81(18):8169-74. doi: 10.1021/acs.joc.6b00947. Epub 2016 Aug 31.

PMID:
27538115
32.

Electronic Transitions in Conformationally Controlled Peralkylated Hexasilanes.

Kanazawa Y, Tsuji H, Ehara M, Fukuda R, Casher DL, Tamao K, Nakatsuji H, Michl J.

Chemphyschem. 2016 Oct 5;17(19):3010-3022. doi: 10.1002/cphc.201600633. Epub 2016 Aug 9.

PMID:
27324741
33.

Low-Lying π* Resonances of Standard and Rare DNA and RNA Bases Studied by the Projected CAP/SAC-CI Method.

Kanazawa Y, Ehara M, Sommerfeld T.

J Phys Chem A. 2016 Mar 10;120(9):1545-53. doi: 10.1021/acs.jpca.5b12190. Epub 2016 Feb 25.

PMID:
26878328
35.

Complex absorbing potentials with Voronoi isosurfaces wrapping perfectly around molecules.

Sommerfeld T, Ehara M.

J Chem Theory Comput. 2015 Oct 13;11(10):4627-33. doi: 10.1021/acs.jctc.5b00465. Epub 2015 Sep 2.

PMID:
26574253
36.

Vibrio cholerae O1 El Tor from southern Vietnam in 2010 was molecularly distinct from that present from 1999 to 2004.

Nguyen VH, Pham HT, Diep TT, Phan CD, Nguyen TQ, Nguyen NT, Ngo TC, Nguyen TV, Do QK, Phan HC, Nguyen BM, Ehara M, Ohnishi M, Yamashiro T, Nguyen LT, Izumiya H.

Epidemiol Infect. 2016 Apr;144(6):1241-7. doi: 10.1017/S0950268815002617. Epub 2015 Nov 11.

PMID:
26554547
37.

Gold/Palladium Alloy for Carbon-Halogen Bond Activation: An Unprecedented Halide Dependence.

Dhital RN, Bobuatong K, Ehara M, Sakurai H.

Chem Asian J. 2015 Dec;10(12):2669-76. doi: 10.1002/asia.201500722. Epub 2015 Sep 30.

PMID:
26353972
38.

Nucleobases tagged to gold nanoclusters cause a mechanistic crossover in the oxidation of CO.

Rai S, Ehara M, Deva Priyakumar U.

Phys Chem Chem Phys. 2015 Oct 7;17(37):24275-81. doi: 10.1039/c5cp04273a. Epub 2015 Sep 1.

PMID:
26325516
39.

Projected CAP/SAC-CI method with smooth Voronoi potential for calculating resonance states.

Ehara M, Fukuda R, Sommerfeld T.

J Comput Chem. 2016 Jan 15;37(2):242-9. doi: 10.1002/jcc.24010. Epub 2015 Jul 21.

PMID:
26194084
40.

Mechanism of the Aerobic Homocoupling of Phenylboronic Acid on Au₂₀⁻: A DFT Study.

Karanjit S, Ehara M, Sakurai H.

Chem Asian J. 2015 Nov;10(11):2397-403. doi: 10.1002/asia.201500535. Epub 2015 Jul 27.

PMID:
26103590
41.

Synthesis and Optical Properties of Imidazole- and Benzimidazole-Based Fused π-Conjugated Compounds: Influence of Substituent, Counteranion, and π-Conjugated System.

Takagi K, Kusafuka K, Ito Y, Yamauchi K, Ito K, Fukuda R, Ehara M.

J Org Chem. 2015 Jul 17;80(14):7172-83. doi: 10.1021/acs.joc.5b01028. Epub 2015 Jul 8.

PMID:
26102427
42.

Syringocystadenocarcinoma Papilliferum in the Perianal Area.

Iga N, Fujii H, Miyake T, Ehara M, Kore-Eda S.

Case Rep Dermatol. 2015 May 7;7(2):84-9. doi: 10.1159/000381940. eCollection 2015 May-Aug.

43.

How Can We Understand Au8 Cores and Entangled Ligands of Selenolate- and Thiolate-Protected Gold Nanoclusters Au24(ER)20 and Au20(ER)16 (E = Se, S; R = Ph, Me)? A Theoretical Study.

Takagi N, Ishimura K, Matsui M, Fukuda R, Matsui T, Nakajima T, Ehara M, Sakaki S.

J Am Chem Soc. 2015 Jul 8;137(26):8593-602. doi: 10.1021/jacs.5b04337. Epub 2015 Jun 29.

PMID:
26076323
44.

(2 + 2) Cycloaddition of Benzyne to Endohedral Metallofullerenes M3N@C80 (M = Sc, Y): A Rotating-Intermediate Mechanism.

Yang T, Nagase S, Akasaka T, Poblet JM, Houk KN, Ehara M, Zhao X.

J Am Chem Soc. 2015 Jun 3;137(21):6820-8. doi: 10.1021/jacs.5b01444. Epub 2015 May 22.

PMID:
25971783
45.

Impact of lesion morphology on angiographic and clinical outcomes in patients with chronic total occlusion after recanalization with drug-eluting stents: a multislice computed tomography study.

Ito T, Tsuchikane E, Nasu K, Suzuki Y, Kimura M, Ehara M, Terashima M, Kinoshita Y, Habara M, Suzuki T, Ohte N.

Eur Radiol. 2015 Oct;25(10):3084-92. doi: 10.1007/s00330-015-3706-3. Epub 2015 Apr 19.

PMID:
25894006
46.

N1s and O1s double ionization of the NO and N2O molecules.

Hedin L, Tashiro M, Linusson P, Eland JH, Ehara M, Ueda K, Zhaunerchyk V, Karlsson L, Pernestål K, Feifel R.

J Chem Phys. 2014 Jan 28;140(4):044309. doi: 10.1063/1.4853655.

PMID:
25669525
47.

Short-range stabilizing potential for computing energies and lifetimes of temporary anions with extrapolation methods.

Sommerfeld T, Ehara M.

J Chem Phys. 2015 Jan 21;142(3):034105. doi: 10.1063/1.4905560.

PMID:
25612687
48.

Experimental and theoretical study on the excited-state dynamics of ortho-, meta-, and para-methoxy methylcinnamate.

Miyazaki Y, Yamamoto K, Aoki J, Ikeda T, Inokuchi Y, Ehara M, Ebata T.

J Chem Phys. 2014 Dec 28;141(24):244313. doi: 10.1063/1.4904268.

PMID:
25554157
49.

Proton-induced generation of remote N-heterocyclic carbene-Ru complexes.

Fukushima T, Fukuda R, Kobayashi K, Caramori GF, Frenking G, Ehara M, Tanaka K.

Chemistry. 2015 Jan 2;21(1):106-10. doi: 10.1002/chem.201404932. Epub 2014 Nov 7.

PMID:
25382152

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