Quantum Algorithm for Numerical Energy Gradient Calculations at the Full Configuration Interaction Level of Theory von Sugisaki, Kenji, Wakimoto, Hiroyuki, Toyota, Kazuo, Sato, Kazunobu, Shiomi, Daisuke, Takui, Takeji

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Open shell electronic state calculations on quantum computers: A quantum circuit for the preparation of configuration state functions based on Serber construction von Sugisaki, Kenji, Yamamoto, Satoru, Nakazawa, Shigeaki, Toyota, Kazuo, Sato, Kazunobu, Shiomi, Daisuke, Takui, Takeji

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Quantum Chemistry on Quantum Computers: A Polynomial-Time Quantum Algorithm for Constructing the Wave Functions of Open-Shell Molecules von Sugisaki, Kenji, Yamamoto, Satoru, Nakazawa, Shigeaki, Toyota, Kazuo, Sato, Kazunobu, Shiomi, Daisuke, Takui, Takeji

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Quantum Chemistry on Quantum Computers: A Method for Preparation of Multiconfigurational Wave Functions on Quantum Computers without Performing Post-Hartree–Fock Calculations von Sugisaki, Kenji, Nakazawa, Shigeaki, Toyota, Kazuo, Sato, Kazunobu, Shiomi, Daisuke, Takui, Takeji

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Adiabatic state preparation of correlated wave functions with nonlinear scheduling functions and broken-symmetry wave functions von Sugisaki, Kenji, Toyota, Kazuo, Sato, Kazunobu, Shiomi, Daisuke, Takui, Takeji

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Quasi-Restricted Orbital Treatment for the Density Functional Theory Calculations of the Spin–Orbit Term of Zero-Field Splitting Tensors von Sugisaki, Kenji, Toyota, Kazuo, Sato, Kazunobu, Shiomi, Daisuke, Takui, Takeji

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Trityl-Aryl-Nitroxide-Based Genuinely g‑Engineered Biradicals, As Studied by Dynamic Nuclear Polarization, Multifrequency ESR/ENDOR, Arbitrary Wave Generator Pulse Microwave Wavefo... von Sato, Kazunobu, Hirao, Rei, Timofeev, Ivan, Krumkacheva, Olesya, Zaytseva, Elena, Rogozhnikova, Olga, Tormyshev, Victor M, Trukhin, Dmitry, Bagryanskaya, Elena, Gutmann, Torsten, Klimavicius, Vytautas, Buntkowsky, Gerd, Sugisaki, Kenji, Nakazawa, Shigeaki, Matsuoka, Hideto, Toyota, Kazuo, Shiomi, Daisuke, Takui, Takeji

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An ab initio MO study of heavy atom effects on the zero-field splitting tensors of high-spin nitrenes: how the spin-orbit contributions are affected von Sugisaki, Kenji, Toyota, Kazuo, Sato, Kazunobu, Shiomi, Daisuke, Kitagawa, Masahiro, Takui, Takeji

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Spin-Orbit Contributions in High-Spin Nitrenes/Carbenes: A Hybrid CASSCF/MRMP2 Study of Zero-Field Splitting Tensors von Sugisaki, Kenji, Toyota, Kazuo, Sato, Kazunobu, Shiomi, Daisuke, Kitagawa, Masahiro, Takui, Takeji

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Pulsed electron spin nutation spectroscopy of weakly exchange-coupled biradicals: a general theoretical approach and determination of the spin dipolar interaction von AYABE, Kazuki, SATO, Kazunobu, TAKUI, Takeji, NISHIDA, Shinsuke, ISE, Tomoaki, NAKAZAWA, Shigeaki, SUGISAKI, Kenji, MORITA, Yasushi, TOYOTA, Kazuo, SHIOMI, Daisuke, KITAGAWA, Masahiro

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Time-Resolved Electron Paramagnetic Resonance and Phosphorescence Studies of the Lowest Excited Triplet States of Rh(III) Corrole Complexes von Tanabe, Mana, Matsuoka, Hideto, Ohba, Yasunori, Yamauchi, Seigo, Sugisaki, Kenji, Toyota, Kazuo, Sato, Kazunobu, Takui, Takeji, Goldberg, Israel, Saltsman, Irena, Gross, Zeev

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Chemical-intuition based LMO transformation simplifies excited-state wave functions of peptides von Hasegawa, Jun-ya, Kawatsu, Tsutomu, Toyota, Kazuo, Matsuda, Kenji

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Complete assignment of spin sublevels in the lowest excited triplet state of corrole compounds by time-resolved EPR spectroscopy von Yamauchi, Seigo, Tanabe, Mana, Ohba, Yasunori, Sugisaki, Kenji, Toyota, Kazuo, Sato, Kazunobu, Takui, Takeji, Saltsman, Irena

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Quantum Algorithm for the Direct Calculations of Vertical Ionization Energies von Sugisaki, Kenji, Toyota, Kazuo, Sato, Kazunobu, Shiomi, Daisuke, Takui, Takeji

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Bayesian phase difference estimation: a general quantum algorithm for the direct calculation of energy gaps von Sugisaki, Kenji, Sakai, Chikako, Toyota, Kazuo, Sato, Kazunobu, Shiomi, Daisuke, Takui, Takeji

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Platinum octaethylporphyrin-diphenylanthracene dyad with an ethynylene linker von Wada, Takumi, Tachi, Yoshimitsu, Toyota, Kazuo, Kozaki, Masatoshi

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Macrocyclic High-Spin (S=2) Molecule: Spin Identification of a Sterically Rigid Metacyclophane-Based Nitroxide Tetraradical by Two-Dimensional Electron Spin Transient Nutation Spec... von Sawai, Takatoshi, Sato, Kazunobu, Ise, Tomoaki, Shiomi, Daisuke, Toyota, Kazuo, Morita, Yasushi, Takui, Takeji

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Molecular electron-spin quantum computers and quantum information processing: pulse-based electron magnetic resonance spin technology applied to matter spin-qubits von SATO, Kazunobu, NAKAZAWA, Shigeaki, MORITA, Yasushi, KITAGAWA, Masahiro, NAKASUJI, Kazuhiro, NAKAHARA, Mikio, HARA, Hideyuki, CARL, Patrick, HÖFER, Peter, TAKUI, Takeji, RAHIMI, Robabeh, ISE, Tomoaki, NISHIDA, Shinsuke, YOSHINO, Tomohiro, MORI, Nobuyuki, TOYOTA, Kazuo, SHIOMI, Daisuke, YAKIYAMA, Yumi

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Diamagnetic-Paramagnetic Conversion of Tris(2-pyridylthio)methylcopper(III) through a Structural Change from Trigonal Bipyramidal to Octahedral von Santo, Ryoko, Miyamoto, Riichi, Tanaka, Rika, Nishioka, Takanori, Sato, Kazunobu, Toyota, Kazuo, Obata, Makoto, Yano, Shigenobu, Kinoshita, Isamu, Ichimura, Akio, Takui, Takeji

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A quantum algorithm for spin chemistry: a Bayesian exchange coupling parameter calculator with broken-symmetry wave functions von Sugisaki, Kenji, Toyota, Kazuo, Sato, Kazunobu, Shiomi, Daisuke, Takui, Takeji

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