Analytic first-order derivatives of partially contracted n-electron valence state second-order perturbation theory (PC-NEVPT2) von Nishimoto, Yoshio

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Locating conical intersections using the quasidegenerate partially and strongly contracted NEVPT2 methods von Nishimoto, Yoshio

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Analytic hyperpolarizability and polarizability derivative with fractional occupation numbers for large extended systems von Nishimoto, Yoshio

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DFTB/PCM Applied to Ground and Excited State Potential Energy Surfaces von Nishimoto, Yoshio

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Analytic gradients for restricted active space second-order perturbation theory (RASPT2) von Nishimoto, Yoshio

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Analytic first-order derivatives of CASPT2 with IPEA shift von Nishimoto, Yoshio

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In Operando X-ray Absorption Fine Structure Studies of Polyoxometalate Molecular Cluster Batteries: Polyoxometalates as Electron Sponges von Wang, Heng, Hamanaka, Shun, Nishimoto, Yoshio, Irle, Stephan, Yokoyama, Toshihiko, Yoshikawa, Hirofumi, Awaga, Kunio

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The fragment molecular orbital method combined with density-functional tight-binding and periodic boundary conditions von Nishimoto, Yoshio, Fedorov, Dmitri G.

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Adaptive frozen orbital treatment for the fragment molecular orbital method combined with density-functional tight-binding von Nishimoto, Yoshio, Fedorov, Dmitri G.

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Time-dependent density-functional tight-binding method with the third-order expansion of electron density von Nishimoto, Yoshio

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Multicolor polymeric carbon dots: synthesis, separation and polyamide-supported molecular fluorescence von Zhi, Bo, Yao, Xiaoxiao, Wu, Meng, Mensch, Arielle, Cui, Yi, Deng, Jiahua, Duchimaza-Heredia, Juan J, Trerayapiwat, Kasidet Jing, Niehaus, Thomas, Nishimoto, Yoshio, Frank, Benjamin P, Zhang, Yongqian, Lewis, Riley E, Kappel, Elaine A, Hamers, Robert J, Fairbrother, Howard D, Orr, Galya, Murphy, Catherine J, Cui, Qiang, Haynes, Christy L

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Analytic First-Order Derivatives of CASPT2 Combined with the Polarizable Continuum Model von Nishimoto, Yoshio

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Analytic second derivative of the energy for density-functional tight-binding combined with the fragment molecular orbital method von Nakata, Hiroya, Nishimoto, Yoshio, Fedorov, Dmitri G.

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The Fragment Molecular Orbital Method Based on Long-Range Corrected Density-Functional Tight-Binding von Vuong, Van Quan, Nishimoto, Yoshio, Fedorov, Dmitri G, Sumpter, Bobby G, Niehaus, Thomas A, Irle, Stephan

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Template Effect in the Competition between Haeckelite and Graphene Growth on Ni(111): Quantum Chemical Molecular Dynamics Simulations von Wang, Ying, Page, Alister J, Nishimoto, Yoshio, Qian, Hu-Jun, Morokuma, Keiji, Irle, Stephan

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Growth of carbon nanotubes via twisted graphene nanoribbons von Lim, Hong En, Miyata, Yasumitsu, Kitaura, Ryo, Nishimura, Yoshifumi, Nishimoto, Yoshio, Irle, Stephan, Warner, Jamie H., Kataura, Hiromichi, Shinohara, Hisanori

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Multiscale Simulations on Charge Transport in Covalent Organic Frameworks Including Dynamics of Transfer Integrals from the FMO-DFTB/LCMO Approach von Kitoh-Nishioka, Hirotaka, Welke, Kai, Nishimoto, Yoshio, Fedorov, Dmitri G, Irle, Stephan

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Analytic first-order derivatives of partially contractedn-electron valence state second-order perturbation theory(PC-NEVPT2) von Nishimoto Yoshio

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Theoretical Elucidation of Potential Enantioselectivity in a Pd-Catalyzed Aromatic C–H Coupling Reaction von Nishimoto, Yoshio, Kondo, Hiroki, Yamaguchi, Kazuya, Yokogawa, Daisuke, Yamaguchi, Junichiro, Itami, Kenichiro, Irle, Stephan

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Molecular and electronic structures of endohedral fullerenes, Sc2C2@C3v-C82 and Sc2@C3v-C82: Benchmark for SCC-DFTB and proposal of new inner cluster structures von Nishimoto, Yoshio, Wang, Zhi, Morokuma, Keiji, Irle, Stephan

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