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- Ryoko Santo, Riichi Miyamoto, +8 authors Takeji Takui
- Angewandte Chemie
- 2006

- Shuichi Suzuki, Atsuki Nagata, +8 authors Keiji Okada
- Angewandte Chemie
- 2012

- Kenji Sugisaki, Kazuo Toyota, Kazunobu Sato, Daisuke Shiomi, Masahiro Kitagawa, Takeji Takui
- Physical chemistry chemical physics : PCCP
- 2014

The CASSCF and the hybrid CASSCF-MRMP2 methods are applied to the calculations of spin-spin and spin-orbit contributions to the zero-field splitting tensors (D tensors) of the halogen-substituted spin-septet 2,4,6-trinitrenopyridines, focusing on the heavy atom effects on the spin-orbit term of the D tensors (D(SO) tensors). The calculations reproduced… (More)

- Kenji Sugisaki, Satoru Yamamoto, +4 authors Takeji Takui
- The journal of physical chemistry. A
- 2016

Quantum computers are capable to efficiently perform full configuration interaction (FCI) calculations of atoms and molecules by using the quantum phase estimation (QPE) algorithm. Because the success probability of the QPE depends on the overlap between approximate and exact wave functions, efficient methods to prepare accurate initial guess wave functions… (More)

A method of calculating analytical energy gradient of high-spin multiplet state by the SAC-CI (symmetry-adaptedcluster configuration-interaction) method is developed and implemented. This method is expected to be a powerful tool in studying the dynamics and properties of molecules having high spin-multiplicities. Good performance of this method is shown for… (More)

- Shigeaki Nakazawa, Shinsuke Nishida, +12 authors Takeji Takui
- Angewandte Chemie
- 2012

A quantum gate: A system of two coupled electron spins that is useful for simple quantum computing operations has been prepared by synthesis of a biradical 1 and co-crystallization with an isomorphous host molecule. The two weakly exchange-coupled quantum bits (target qubit blue and control qubit red) span four electron spin states. The electron spin… (More)

- Kenji Sugisaki, Kazuo Toyota, Kazunobu Sato, Daisuke Shiomi, Masahiro Kitagawa, Takeji Takui
- Chemphyschem : a European journal of chemical…
- 2010

Zero-field splitting (ZFS) tensors (D tensors) of organic high-spin oligonitrenes/oligocarbenes up to spin-septet are quantitatively determined on the basis of quantum chemical calculations. The spin-orbit contributions, D(SO) tensors are calculated in terms of a hybrid CASSCF/MRMP2 approach, which was recently proposed by us. The spin-spin counterparts,… (More)

- Kazuki Ayabe, Kazunobu Sato, +8 authors Takeji Takui
- Physical chemistry chemical physics : PCCP
- 2012

Weakly exchange-coupled biradicals have attracted much attention in terms of their DNP application in NMR spectroscopy for biological systems or the use of synthetic electron-spin qubits. Pulse-ESR based electron spin nutation (ESN) spectroscopy applied to biradicals is generally treated as transition moment spectroscopy from the theoretical side,… (More)

- Hideki Sugimoto, Kohei Hatakeda, +4 authors Shinobu Itoh
- Dalton transactions
- 2013

The carbomethoxy substituted dithiolene ligand (L(COOMe)) enabled us to develop a series of new bis(ene-1,2-dithiolato)tungsten complexes including W(IV)O, W(IV)(OSiBuPh(2)), W(VI)O(2), W(VI)O(OSiBuPh(2)) and W(VI)O(S) core structures. By using these tungsten complexes, a systematic study of the terminal monodentate ligand effects has been performed on the… (More)

- Mayumi Ishida, Kazuo Toyota, Masahiro Ehara, Michael J. Frisch, Hiroshi Nakatsuji
- The Journal of chemical physics
- 2004

A method of calculating analytical energy gradients of the singlet and triplet excited states, ionized states, electron-attached states, and high-spin states from quartet to septet states by the symmetry-adapted-cluster configuration-interaction general-R method is developed and implemented. This method is a powerful tool in the studies of geometries,… (More)