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Items: 1 to 50 of 281

1.

Foreword.

Morokuma K.

J Comput Chem. 2019 Jan 5;40(1):11-13. doi: 10.1002/jcc.25765. No abstract available.

PMID:
30520114
2.

Computational study on the luminescence quantum yields of terbium complexes with 2,2'-bipyridine derivative ligands.

Hatanaka M, Osawa A, Wakabayashi T, Morokuma K, Hasegawa M.

Phys Chem Chem Phys. 2018 Jan 31;20(5):3328-3333. doi: 10.1039/c7cp06361j.

PMID:
29199296
3.

DFT and AFIR Study on the Mechanism and the Origin of Enantioselectivity in Iron-Catalyzed Cross-Coupling Reactions.

Sharma AK, Sameera WMC, Jin M, Adak L, Okuzono C, Iwamoto T, Kato M, Nakamura M, Morokuma K.

J Am Chem Soc. 2017 Nov 15;139(45):16117-16125. doi: 10.1021/jacs.7b05917. Epub 2017 Nov 2.

PMID:
29017323
4.

Exploring the full catalytic cycle of rhodium(i)-BINAP-catalysed isomerisation of allylic amines: a graph theory approach for path optimisation.

Yoshimura T, Maeda S, Taketsugu T, Sawamura M, Morokuma K, Mori S.

Chem Sci. 2017 Jun 1;8(6):4475-4488. doi: 10.1039/c7sc00401j. Epub 2017 May 3.

5.

The K-Region in Pyrenes as a Key Position to Activate Aggregation-Induced Emission: Effects of Introducing Highly Twisted N,N-Dimethylamines.

Sasaki S, Suzuki S, Igawa K, Morokuma K, Konishi GI.

J Org Chem. 2017 Jul 7;82(13):6865-6873. doi: 10.1021/acs.joc.7b00996. Epub 2017 Jun 28.

PMID:
28656764
6.

Multistructural microiteration technique for geometry optimization and reaction path calculation in large systems.

Suzuki K, Morokuma K, Maeda S.

J Comput Chem. 2017 Oct 5;38(26):2213-2221. doi: 10.1002/jcc.24857. Epub 2017 Jun 22.

PMID:
28643353
7.

Organic linkers control the thermosensitivity of the emission intensities from Tb(iii) and Eu(iii) in a chameleon polymer.

Hatanaka M, Hirai Y, Kitagawa Y, Nakanishi T, Hasegawa Y, Morokuma K.

Chem Sci. 2017 Jan 1;8(1):423-429. doi: 10.1039/c6sc03006h. Epub 2016 Aug 25.

8.

Clinical Serum Therapy: Benefits, Cautions, and Potential Applications.

Hifumi T, Yamamoto A, Ato M, Sawabe K, Morokuma K, Morine N, Kondo Y, Noda E, Sakai A, Takahashi J, Umezawa K.

Keio J Med. 2017 Dec 25;66(4):57-64. doi: 10.2302/kjm.2016-0017-IR. Epub 2017 Apr 28. Review.

9.

Trihydroborates and Dihydroboranes Bearing a Pentacoordinated Phosphorus Atom: Double Ring Expansion To Balance the Coordination States.

Kano N, O'Brien NJ, Uematsu R, Ramozzi R, Morokuma K.

Angew Chem Int Ed Engl. 2017 May 15;56(21):5882-5885. doi: 10.1002/anie.201701718. Epub 2017 Apr 24.

PMID:
28436088
10.

Theoretical Study of Addition Reactions of L4M(M = Rh, Ir) and L2M(M = Pd, Pt) to Li+@C60.

Yang MC, Sharma AK, Sameera WM, Morokuma K, Su MD.

J Phys Chem A. 2017 Apr 6;121(13):2665-2673. doi: 10.1021/acs.jpca.7b01086. Epub 2017 Mar 24.

PMID:
28301165
11.

Clinical Study of New Tetravalent (Type A, B, E, and F) Botulinum Toxoid Vaccine Derived from M Toxin in Japan.

Torii Y, Sugimoto N, Kohda T, Kozaki S, Morokuma K, Horikawa Y, Ginnaga A, Yamamoto A, Takahashi M.

Jpn J Infect Dis. 2017 Jul 24;70(4):423-429. doi: 10.7883/yoken.JJID.2016.360. Epub 2017 Feb 28.

12.

Different conical intersections control nonadiabatic photochemistry of fluorene light-driven molecular rotary motor: A CASSCF and spin-flip DFT study.

Li Y, Liu F, Wang B, Su Q, Wang W, Morokuma K.

J Chem Phys. 2016 Dec 28;145(24):244311. doi: 10.1063/1.4972825.

PMID:
28049297
13.

Artificial Force Induced Reaction Method for Systematic Determination of Complex Reaction Mechanisms.

Sameera WM, Kumar Sharma A, Maeda S, Morokuma K.

Chem Rec. 2016 Oct;16(5):2349-2363. doi: 10.1002/tcr.201600052. Epub 2016 Aug 5.

PMID:
27492586
14.

Artificial Force Induced Reaction (AFIR) Method for Exploring Quantum Chemical Potential Energy Surfaces.

Maeda S, Harabuchi Y, Takagi M, Taketsugu T, Morokuma K.

Chem Rec. 2016 Oct;16(5):2232-2248. doi: 10.1002/tcr.201600043. Epub 2016 Jun 3.

PMID:
27258568
15.

Palladium-catalyzed regioselective and stereo-invertive ring-opening borylation of 2-arylaziridines with bis(pinacolato)diboron: experimental and computational studies.

Takeda Y, Kuroda A, Sameera WMC, Morokuma K, Minakata S.

Chem Sci. 2016 Sep 1;7(9):6141-6152. doi: 10.1039/c6sc01120a. Epub 2016 Jun 9.

16.

Theoretical insight into the wavelength-dependent photodissociation mechanism of nitric acid.

Xiao H, Maeda S, Morokuma K.

Phys Chem Chem Phys. 2016 Sep 21;18(35):24582-90. doi: 10.1039/c6cp04713k. Epub 2016 Aug 19.

PMID:
27538805
17.

[Seroepidemiological Studies on Pertussis, Diphtheria and Tetanus among Nursing Students Enrolled between 1994 and 2011 in the Kitakyushu District].

Yamaguchi Y, Morokuma K, Meno Y, Okada K, Miyazaki C, Ueda K.

Kansenshogaku Zasshi. 2016 Jul;90(4):473-9. Japanese.

PMID:
30212033
18.

Highly Twisted N,N-Dialkylamines as a Design Strategy to Tune Simple Aromatic Hydrocarbons as Steric Environment-Sensitive Fluorophores.

Sasaki S, Suzuki S, Sameera WM, Igawa K, Morokuma K, Konishi G.

J Am Chem Soc. 2016 Jul 6;138(26):8194-206. doi: 10.1021/jacs.6b03749. Epub 2016 Jun 23.

PMID:
27300152
19.

Computational Catalysis Using the Artificial Force Induced Reaction Method.

Sameera WM, Maeda S, Morokuma K.

Acc Chem Res. 2016 Apr 19;49(4):763-73. doi: 10.1021/acs.accounts.6b00023. Epub 2016 Mar 29.

20.

Computational SN 2-Type Mechanism for the Difluoromethylation of Lithium Enolate with Fluoroform through Bimetallic C-F Bond Dual Activation.

Honda K, Harris TV, Hatanaka M, Morokuma K, Mikami K.

Chemistry. 2016 Jun 20;22(26):8796-800. doi: 10.1002/chem.201601090. Epub 2016 May 20.

PMID:
26992061
21.

Trimeric cluster of lithium amidoborane-the smallest unit for the modeling of hydrogen release mechanism.

Pomogaeva AV, Morokuma K, Timoshkin AY.

J Comput Chem. 2016 May 30;37(14):1259-64. doi: 10.1002/jcc.24316. Epub 2016 Feb 8.

PMID:
26854644
22.

QM/MD studies on graphene growth from small islands on the Ni(111) surface.

Jiao M, Song W, Qian HJ, Wang Y, Wu Z, Irle S, Morokuma K.

Nanoscale. 2016 Feb 7;8(5):3067-74. doi: 10.1039/c5nr07680c.

PMID:
26785739
23.

Mechanisms of Hydrogen Generation from Tetrameric Clusters of Lithium Amidoborane.

Pomogaeva AV, Morokuma K, Timoshkin AY.

J Phys Chem A. 2016 Jan 14;120(1):145-52. doi: 10.1021/acs.jpca.5b09924. Epub 2015 Dec 31.

PMID:
26693588
24.

Exploring the Reaction Coordinates for f-f Emission and Quenching of Lanthanide Complexes - Thermosensitivity of Terbium(III) Luminescence.

Hatanaka M, Morokuma K.

J Chem Theory Comput. 2014 Oct 14;10(10):4184-8. doi: 10.1021/ct500668n.

PMID:
26588117
25.

Conical Intersection Optimization Using Composed Steps Inside the ONIOM(QM:MM) Scheme: CASSCF:UFF Implementation with Microiterations.

Ruiz-Barragan S, Morokuma K, Blancafort L.

J Chem Theory Comput. 2015 Apr 14;11(4):1585-94. doi: 10.1021/acs.jctc.5b00004. Epub 2015 Mar 6.

PMID:
26574368
26.

Exploration of Quenching Pathways of Multiluminescent Acenes Using the GRRM Method with the SF-TDDFT Method.

Suzuki S, Maeda S, Morokuma K.

J Phys Chem A. 2015 Nov 25;119(47):11479-87. doi: 10.1021/acs.jpca.5b07682. Epub 2015 Nov 13.

27.

Global investigation of potential energy surfaces for the pyrolysis of C(1)-C(3) hydrocarbons: toward the development of detailed kinetic models from first principles.

Ryazantsev MN, Jamal A, Maeda S, Morokuma K.

Phys Chem Chem Phys. 2015 Nov 7;17(41):27789-805. doi: 10.1039/c5cp04329h.

PMID:
26434394
28.

Mechanism of Metal-Free C-H Activation of Branched Aldehydes and Acylation of Alkenes Using Hypervalent Iodine Compound: A Theoretical Study.

Jiang J, Ramozzi R, Moteki S, Usui A, Maruoka K, Morokuma K.

J Org Chem. 2015 Sep 18;80(18):9264-71. doi: 10.1021/acs.joc.5b01695. Epub 2015 Sep 9.

PMID:
26322862
29.

The Mechanism of Iron(II)-Catalyzed Asymmetric Mukaiyama Aldol Reaction in Aqueous Media: Density Functional Theory and Artificial Force-Induced Reaction Study.

Sameera WM, Hatanaka M, Kitanosono T, Kobayashi S, Morokuma K.

J Am Chem Soc. 2015 Sep 2;137(34):11085-94. doi: 10.1021/jacs.5b05835. Epub 2015 Aug 20.

30.

A combined crossed molecular beam and theoretical investigation of the reaction of the meta-tolyl radical with vinylacetylene--toward the formation of methylnaphthalenes.

Yang T, Muzangwa L, Kaiser RI, Jamal A, Morokuma K.

Phys Chem Chem Phys. 2015 Sep 7;17(33):21564-75. doi: 10.1039/c5cp03285g.

PMID:
26220215
31.

Crystalline Ni3C as both carbon source and catalyst for graphene nucleation: a QM/MD study.

Jiao M, Li K, Guan W, Wang Y, Wu Z, Page A, Morokuma K.

Sci Rep. 2015 Jul 14;5:12091. doi: 10.1038/srep12091.

32.

Quantum Chemical Simulation of Carbon Nanotube Nucleation on Al2O3 Catalysts via CH4 Chemical Vapor Deposition.

Page AJ, Saha S, Li HB, Irle S, Morokuma K.

J Am Chem Soc. 2015 Jul 29;137(29):9281-8. doi: 10.1021/jacs.5b02952. Epub 2015 Jul 22.

PMID:
26148208
33.

Rh(III) -catalyzed C(sp(3))-H bond activation by an external base metalation/deprotonation mechanism: a theoretical study.

Jiang J, Ramozzi R, Morokuma K.

Chemistry. 2015 Jul 27;21(31):11158-64. doi: 10.1002/chem.201501539. Epub 2015 Jun 23.

PMID:
26100847
34.

The Biginelli Reaction Is a Urea-Catalyzed Organocatalytic Multicomponent Reaction.

Puripat M, Ramozzi R, Hatanaka M, Parasuk W, Parasuk V, Morokuma K.

J Org Chem. 2015 Jul 17;80(14):6959-67. doi: 10.1021/acs.joc.5b00407. Epub 2015 Jun 24.

PMID:
26066623
35.

Tribute to Jacopo Tomasi.

Barone V, Morokuma K.

J Phys Chem A. 2015 May 28;119(21):5039-40. doi: 10.1021/acs.jpca.5b03906. No abstract available.

PMID:
26017236
36.

Revisiting the Passerini reaction mechanism: existence of the nitrilium, organocatalysis of its formation, and solvent effect.

Ramozzi R, Morokuma K.

J Org Chem. 2015 Jun 5;80(11):5652-7. doi: 10.1021/acs.joc.5b00594. Epub 2015 May 26.

PMID:
25974627
37.

Positive Effect of Water in Asymmetric Direct Aldol Reactions with Primary Amine Organocatalyst: Experimental and Computational Studies.

Moteki SA, Maruyama H, Nakayama K, Li HB, Petrova G, Maeda S, Morokuma K, Maruoka K.

Chem Asian J. 2015 Oct;10(10):2112-6. doi: 10.1002/asia.201500078. Epub 2015 May 5.

PMID:
25873417
38.

The ONIOM Method and Its Applications.

Chung LW, Sameera WM, Ramozzi R, Page AJ, Hatanaka M, Petrova GP, Harris TV, Li X, Ke Z, Liu F, Li HB, Ding L, Morokuma K.

Chem Rev. 2015 Jun 24;115(12):5678-796. doi: 10.1021/cr5004419. Epub 2015 Apr 8. Review. No abstract available.

PMID:
25853797
39.

Insights into carbon nanotube and graphene formation mechanisms from molecular simulations: a review.

Page AJ, Ding F, Irle S, Morokuma K.

Rep Prog Phys. 2015 Feb;78(3):036501. doi: 10.1088/0034-4885/78/3/036501. Epub 2015 Mar 9.

PMID:
25746411
40.

A crossed molecular beam and ab initio study on the formation of 5- and 6-methyl-1,4-dihydronaphthalene (C11H12) via the reaction of meta-tolyl (C7H7) with 1,3-butadiene (C4H6).

Muzangwa LG, Yang T, Parker DS, Kaiser RI, Mebel AM, Jamal A, Ryazantsev M, Morokuma K.

Phys Chem Chem Phys. 2015 Mar 28;17(12):7699-706. doi: 10.1039/c5cp00311c.

PMID:
25712616
41.

Photochemical ring opening and closing of three isomers of diarylethene: spin-flip time-dependent density functional study.

Isegawa M, Morokuma K.

J Phys Chem A. 2015 May 7;119(18):4191-9. doi: 10.1021/jp511474f. Epub 2015 Apr 23.

PMID:
25706681
42.

From roaming atoms to hopping surfaces: mapping out global reaction routes in photochemistry.

Maeda S, Taketsugu T, Ohno K, Morokuma K.

J Am Chem Soc. 2015 Mar 18;137(10):3433-45. doi: 10.1021/ja512394y. Epub 2015 Mar 2.

PMID:
25705857
43.

Initial gas phase reactions between Al(CH3)3/AlH3 and ammonia: theoretical study.

Lisovenko AS, Morokuma K, Timoshkin AY.

J Phys Chem A. 2015 Jan 29;119(4):744-51. doi: 10.1021/jp507713b. Epub 2015 Jan 14.

PMID:
25536172
44.

Nearly exclusive growth of small diameter semiconducting single-wall carbon nanotubes from organic chemistry synthetic end-cap molecules.

Liu B, Liu J, Li HB, Bhola R, Jackson EA, Scott LT, Page A, Irle S, Morokuma K, Zhou C.

Nano Lett. 2015 Jan 14;15(1):586-95. doi: 10.1021/nl504066f. Epub 2014 Dec 18.

PMID:
25521257
45.

Formation of 6-methyl-1,4-dihydronaphthalene in the reaction of the p-tolyl radical with 1,3-butadiene under single-collision conditions.

Parker DS, Dangi BB, Kaiser RI, Jamal A, Ryazantsev M, Morokuma K.

J Phys Chem A. 2014 Dec 26;118(51):12111-9. doi: 10.1021/jp509990u. Epub 2014 Dec 12.

PMID:
25407848
46.
47.

Systematic exploration of minimum energy conical intersection structures near the Franck-Condon region.

Maeda S, Harabuchi Y, Taketsugu T, Morokuma K.

J Phys Chem A. 2014 Dec 26;118(51):12050-8. doi: 10.1021/jp507698m. Epub 2014 Sep 26.

PMID:
25259835
48.

Theoretical Study on the UVR8 Photoreceptor: Sensing Ultraviolet-B by Tryptophan and Dissociation of Homodimer.

Li X, Chung LW, Morokuma K, Li G.

J Chem Theory Comput. 2014 Aug 12;10(8):3319-30. doi: 10.1021/ct5003362.

PMID:
26588301
49.

Ab initio reaction pathways for photodissociation and isomerization of nitromethane on four singlet potential energy surfaces with three roaming paths.

Isegawa M, Liu F, Maeda S, Morokuma K.

J Chem Phys. 2014 Jun 28;140(24):244310. doi: 10.1063/1.4883916.

PMID:
24985641
50.

Asymmetric phase-transfer catalysis with homo- and heterochiral quaternary ammonium salts: a theoretical study.

Petrova GP, Li HB, Maruoka K, Morokuma K.

J Phys Chem B. 2014 May 15;118(19):5154-67. doi: 10.1021/jp501520g. Epub 2014 Apr 30.

PMID:
24720781

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