화학공학소재연구정보센터
검색결과 : 251건
No. Article
1 An Unexpected Ireland-Claisen Rearrangement Cascade During the Synthesis of the Tricyclic Core of Curcusone C: Mechanistic Elucidation by Trial-and-Error and Automatic Artificial Force-Induced Reaction (AFIR) Computations
Lee CW, Taylor BLH, Petrova GP, Patel A, Morokuma K, Houk KN, Stoltz BM
Journal of the American Chemical Society, 141(17), 6995, 2019
2 Theoretical Study of Addition Reactions of L4M(M = Rh, Ir) and L2M(M = Pd, Pt) to Li+@C-60
Yang MC, Sharma AK, Sameera WMC, Morokuma K, Su MD
Journal of Physical Chemistry A, 121(13), 2665, 2017
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
Journal of the American Chemical Society, 139(45), 16117, 2017
4 Mechanisms of Hydrogen Generation from Tetrameric Clusters of Lithium Amidoborane
Pomogaeva AV, Morokuma K, Timoshkin AY
Journal of Physical Chemistry A, 120(1), 145, 2016
5 Highly Twisted N,N-Dialkylamines as a Design Strategy to Tune Simple Aromatic Hydrocarbons as Steric Environment-Sensitive Fluorophores
Sasaki S, Suzuki S, Sameera WMC, Igawa K, Morokuma K, Konishi G
Journal of the American Chemical Society, 138(26), 8194, 2016
6 The ONIOM Method and Its Applications
Chung LW, Sameera WMC, Ramozzi R, Page AJ, Hatanaka M, Petrova GP, Harris TV, Li X, Ke ZF, Liu FY, Li HB, Ding LN, Morokuma K
Chemical Reviews, 115(12), 5678, 2015
7 Initial Gas Phase Reactions between Al(CH3)(3)/AIH(3) and Ammonia: Theoretical Study
Lisovenko AS, Morokuma K, Timoshkin AY
Journal of Physical Chemistry A, 119(4), 744, 2015
8 Exploration of Quenching Pathways of Multiluminescent Acenes Using the GRRM Method with the SF-TDDFT Method
Suzuki S, Maeda S, Morokuma K
Journal of Physical Chemistry A, 119(47), 11479, 2015
9 Photochemical Ring Opening and Closing of Three Isomers of Diarylethene: Spin-Flip Time-Dependent Density Functional Study
Isegawa M, Morokuma K
Journal of Physical Chemistry A, 119(18), 4191, 2015
10 Tribute to Jacopo Tomasi
Barone V, Morokuma K
Journal of Physical Chemistry A, 119(21), 5039, 2015