Collection home page

Journal Articles   37

List Of Items (Sorted by Issue Date in Descending order): 1 to 20 of 37
Chemical bonding and nonadiabatic electron wavepacket dynamics in densely quasi-degenerate excited electronic state manifold of boron clusters
  Arasaki, Yasuki, Takatsuka, Kazuo (2019-03-21)
  The Journal of Chemical Physics, 150(11)
file type icon
Electronic and nuclear fluxes induced by quantum interference in the adiabatic and nonadiabatic dynamics in the Born-Huang representation
  Matsuzaki, Rei, Takatsuka, Kazuo (2019-01-07)
  The Journal of Chemical Physics, 150(1)
file type icon
Applications of Vibronic Coupling Density
  Ota, Wataru, Sato, Tohru (2018-12-14)
  Journal of Physics: Conference Series, 1148(1)
file type icon
Conical-intersection dynamics and ground-state chemistry probed by extreme-ultraviolet time-resolved photoelectron spectroscopy
  von Conta, A., Tehlar, A., Schletter, A., Arasaki, Y., Takatsuka, K., Wörner, H. J. (2018-08-08)
  Nature Communications, 9
file type icon
Exploring the full catalytic cycle of rhodium(i)–BINAP-catalysed isomerisation of allylic amines: a graph theory approach for path optimisation
  Yoshimura, Takayoshi, Maeda, Satoshi, Taketsugu, Tetsuya, Sawamura, Masaya, Morokuma, Keiji, Mori, Seiji (2017-06-01)
  Chemical Science, 8(6): 4475-4488
file type icon
Palladium-catalyzed regioselective and stereo-invertive ring-opening borylation of 2-arylaziridines with bis(pinacolato)diboron: Experimental and computational studies
  Takeda, Youhei, Kuroda, Akinobu, Sameera, W. M C, Morokuma, Keiji, Minakata, Satoshi (2016-06-09)
  Chemical Science, 7: 6141-6152
file type icon
Exploration of Quenching Pathways of Multiluminescent Acenes Using the GRRM Method with the SF-TDDFT Method
  Suzuki, Satoshi, Maeda, Satoshi, Morokuma, Keiji (2015-11-25)
  The journal of physical chemistry. A, 119(47): 11479-11487
file type icon
Time-dependent density-functional tight-binding method with the third-order expansion of electron density
  Nishimoto, Yoshio (2015-09-04)
  The Journal of chemical physics, 143(9)
file type icon
The Mechanism of Iron(II)-Catalyzed Asymmetric Mukaiyama Aldol Reaction in Aqueous Media: Density Functional Theory and Artificial Force-Induced Reaction Study
  Sameera, W M C, Hatanaka, Miho, Kitanosono, Taku, Kobayashi, Shū, Morokuma, Keiji (2015-09-02)
  Journal of the American Chemical Society, 137(34): 11085-11094
file type icon
Third-order density-functional tight-binding combined with the fragment molecular orbital method
  Nishimoto, Yoshio, Fedorov, Dmitri G., Irle, Stephan (2015-09)
  Chemical Physics Letters, 636: 90-96
file type icon
Crystalline Ni3C as both carbon source and catalyst for graphene nucleation: A QM/MD study
  Jiao, Menggai, Li, Kai, Guan, Wei, Wang, Ying, Wu, Zhijian, Page, Alister, Morokuma, Keiji (2015-07-14)
  Scientific Reports, 5
file type icon
CASPT2 study of inverse sandwich-type dinuclear 3d transition metal complexes of ethylene and dinitrogen molecules: similarities and differences in geometry, electronic structure, and spin multiplicity
  Nakagaki, Masayuki, Sakaki, Shigeyoshi (2015-05-19)
  Physical chemistry chemical physics, 17(25): 16294-16305
file type icon
From roaming atoms to hopping surfaces: mapping out global reaction routes in photochemistry
  Maeda, Satoshi, Taketsugu, Tetsuya, Ohno, Koichi, Morokuma, Keiji (2015-02-23)
  Journal of the American Chemical Society, 137(10): 3433-3445
file type icon
Vertical excitation energies of linear cyanine dyes by spin-flip time-dependent density functional theory
  Minezawa, Noriyuki (2015-02)
  Chemical Physics Letters, 622: 115-119
file type icon
The multiple bonding in heavier group 14 element alkene analogues is stabilized mainly by dispersion force effects
  Guo, Jing-Dong, Liptrot, David J., Nagase, Shigeru, Power, Philip P. (2015)
  Chemical Science, 6(11): 6235-6244
file type icon
Optimizing minimum free-energy crossing points in solution: Linear-response free energy/spin-flip density functional theory approach
  Minezawa, Noriyuki (2014-10-28)
  The Journal of chemical physics, 141(16)
file type icon
State-specific solvation effect on the intramolecular charge transfer reaction in solution: A linear-response free energy TDDFT method
  Minezawa, Noriyuki (2014-07-21)
  Chemical Physics Letters, 608: 140-144
file type icon
The origin of enantioselectivity for intramolecular Friedel–Crafts reaction catalyzed by supramolecular Cu/DNA catalyst complex
  Petrova, Galina P., Ke, Zhuofeng, Park, Soyoung, Sugiyama, Hiroshi, Morokuma, Keiji (2014-04-29)
  Chemical Physics Letters, 600: 87-95
file type icon
Catalytic transfer hydrogenation by a trivalent phosphorus compound: phosphorus-ligand cooperation pathway or P(III) /P(V) redox pathway?
  Zeng, Guixiang, Maeda, Satoshi, Taketsugu, Tetsuya, Sakaki, Shigeyoshi (2014-04-25)
  Angewandte Chemie, 53(18): 4633-4637
file type icon
Interest in new heterodinuclear transition-metal/main-group-metal complexes: DFT study of electronic structure and mechanism of fluoride sensing function
  Guan, Wei, Yamabe, Shinichi, Sakaki, Shigeyoshi (2013-06-28)
  Dalton transactions, 42(24): 8717-8728
file type icon
List Of Items (Sorted by Issue Date in Descending order): 1 to 20 of 37