Discovery of Pb-Free Perovskite Solar Cells via High-Throughput Simulation on the K Computer
Nakajima, Takahito, Sawada, Keisuke
Published in The journal of physical chemistry letters (05.10.2017)
Published in The journal of physical chemistry letters (05.10.2017)
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Journal Article
Searching for a Reliable Density Functional for Molecule–Environment Interactions, Found B97M-V/def2-mTZVP
Chan, Bun, Dawson, William, Nakajima, Takahito
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (21.04.2022)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (21.04.2022)
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Journal Article
Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations
Ratcliff, Laura E, Dawson, William, Fisicaro, Giuseppe, Caliste, Damien, Mohr, Stephan, Degomme, Augustin, Videau, Brice, Cristiglio, Viviana, Stella, Martina, D'Alessandro, Marco, Goedecker, Stefan, Nakajima, Takahito, Deutsch, Thierry, Genovese, Luigi
Published in The Journal of chemical physics (21.05.2020)
Published in The Journal of chemical physics (21.05.2020)
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Journal Article
Two-Component Relativistic Equation-of-Motion Coupled-Cluster Methods for Excitation Energies and Ionization Potentials of Atoms and Molecules
Akinaga, Yoshinobu, Nakajima, Takahito
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (02.02.2017)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (02.02.2017)
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Journal Article
The core ionization energies calculated by delta SCF and Slater's transition state theory
Hirao, Kimihiko, Nakajima, Takahito, Chan, Bun, Lee, Ho-Jin
Published in The Journal of chemical physics (14.02.2023)
Published in The Journal of chemical physics (14.02.2023)
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Journal Article
Concerted Mechanism of Water Insertion and O2 Release during the S4 to S0 Transition of the Oxygen-Evolving Complex in Photosystem II
Shoji, Mitsuo, Isobe, Hiroshi, Shigeta, Yasuteru, Nakajima, Takahito, Yamaguchi, Kizashi
Published in The journal of physical chemistry. B (28.06.2018)
Published in The journal of physical chemistry. B (28.06.2018)
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Journal Article
Protein-ligand interactions from a quantum fragmentation perspective: The case of the SARS-CoV-2 main protease interacting with α-ketoamide inhibitors
Genovese, Luigi, Dawson, William, Nakajima, Takahito, Cristiglio, Viviana, Vallet, Valérie, Masella, Michel
Published in The Journal of chemical physics (07.06.2023)
Published in The Journal of chemical physics (07.06.2023)
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Journal Article