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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)
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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
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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
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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
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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
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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)
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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
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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
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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
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An MD simulation of the decoy action of Epstein–Barr virus LMP1 protein mimicking the CD40 interaction with TRAF3
  Chung, Wilfredo Credo, Ishida, Toshimasa (2011-10)
  Theoretical Chemistry Accounts, 130(2-3): 401-410
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