Takahito Nakajima 研究室

主宰者：Takahito Nakajima

理化学研究所・RIKEN Center for Computational Science

AI 要約（直近 5 年の研究成果）

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研究成果（57 件）

[2026] A scalable diagonalization framework for tensor-product bitstring selected configuration interaction
DOI: https://doi.org/10.1063/5.0332736
[2025] The Modeling of Perovskite Materials CsPbX3 (X = I, Br) by Changing the Concentration of Halide: Experimental and DFT Study
DOI: https://doi.org/10.3390/physchem5010003
[2025] <scp>XTB</scp> Nano‐Reactor for Essential Organic Reactions
DOI: https://doi.org/10.1002/jcc.70269
[2025] Ligand Effects on the Ultrafast Excited-State Dynamics of Triphenylphosphine-Derivative-Protected Au 11 Clusters
DOI: https://doi.org/10.1021/acs.jpcc.5c05525
[2025] Preoperative Risk Analysis for Postoperative Recurrence in Locally Advanced Rectal Cancer Following Chemoradiotherapy
DOI: https://doi.org/10.21873/anticanres.17854
[2025] Theoretical study on Rh metal catalyst in NO–CO reaction: Significant surface dependences of activity and selectivity
DOI: https://doi.org/10.1016/j.jcat.2025.116471
[2025] Theoretical Study of 1s, 2s, and 2p Core Electron Binding Energies of Third-Period Elements Calculated by the ΔSCF Method, Koopmans’ Theorem, and Slater’s Transition State Theory within the Framework of Hartree–Fock and Kohn–Sham Theory
DOI: https://doi.org/10.1021/acs.jpca.5c01460
[2025] Efficient High‐Level Quantum Chemical Exploration of Clathrate Hydrates via Fragmentation
DOI: https://doi.org/10.1002/jcc.70260
[2025] Validation of Long-Range-Corrected LC2gau Functional for Koopmans’ Prediction of Core and Valence Ionization Energies with Diverse Data
DOI: https://doi.org/10.1021/acs.jpca.5c01769
[2024] Reducing Numerical Precision Requirements in Quantum Chemistry Calculations
DOI: https://doi.org/10.1021/acs.jctc.4c00938

続きを表示（残り 47 件）

[2024] Sensing Stress Corrosion Cracking in Phosphorus Copper Tubes
DOI: https://doi.org/10.2320/matertrans.mt-c2024004
[2024] Data Quality in the Fitting of Approximate Models: A Computational Chemistry Perspective
DOI: https://doi.org/10.1021/acs.jctc.4c01063
[2024] First-Principles study on proton transfer in triazole molecules
DOI: https://doi.org/10.1016/j.cplett.2024.141582
[2024] Exploiting the Correlation between the 1s, 2s, and 2p Energies for the Prediction of Core-Level Binding Energies of Si, P, S, and Cl species
DOI: https://doi.org/10.1021/acs.jpca.4c03252
[2024] Long-range Corrected Density Functional Theory Including a Two-Gaussian Hartree−Fock Operator for High Accuracy Core-excitation Energy Calculations of Both the Second- and Third-Row Atoms (LC2gau-core-BOP)
DOI: https://doi.org/10.1021/acs.jctc.4c00651
[2024] Roadmap on methods and software for electronic structure based simulations in chemistry and materials
DOI: https://doi.org/10.1088/2516-1075/ad48ec
[2024] Exploratory data science on supercomputers for quantum mechanical calculations
DOI: https://doi.org/10.1088/2516-1075/ad4b80
[2024] Sorting drug conformers in enzyme active sites: the XTB way
DOI: https://doi.org/10.1039/d4cp00930d
[2024] Predicting potential SARS-CoV-2 mutations of concern via full quantum mechanical modelling
DOI: https://doi.org/10.1098/rsif.2023.0614
[2024] Spintronics on Demand: Optically Tunable Kondo-Type Phenomena in Germanene-Azobenzene Single-Molecule Junctions
DOI: https://doi.org/10.1021/acs.jpcc.3c07449
[2024] Many‐body Effects on Electronic Transport in Molecular Junctions: A Quantum Perspective
DOI: https://doi.org/10.1002/cphc.202300938
[2024] Catalysis of Nickel-Based gold single-atom alloy for NO-CO reaction: Theoretical insight into role of gold atom in enhancing catalytic activity
DOI: https://doi.org/10.1016/j.jcat.2024.115430
[2024] Hydration Structure of 102No2+: A Density Functional Theory-Molecular Dynamics Study
DOI: https://doi.org/10.1021/acs.jpca.3c08063
[2024] Molecular modelling of DNA cytosine methylation
DOI: https://doi.org/10.1016/j.molstruc.2024.138284
[2024] Cluster-in-Cluster Approach for Computing MP2-Level Vibrational Infrared Spectra of Large Molecular Clusters
DOI: https://doi.org/10.1021/acs.jpca.4c00952
[2023] Special Topic on High Performance Computing in Chemical Physics
DOI: https://doi.org/10.1063/5.0185894
[2023] REAlgo: Rapid and efficient algorithm for estimating MP2/CCSD energy gradients for large molecular clusters
DOI: https://doi.org/10.1063/5.0174726
[2023] Film Deposition Behavior of Phosphorus Copper Tubes during Stress Corrosion Cracking
DOI: https://doi.org/10.3323/jcorr.72.259
[2023] The verification of delta <scp>SCF</scp> and Slater's transition state theory for the calculation of core ionization energy
DOI: https://doi.org/10.1002/jcc.27228
[2023] Core-Level 2s and 2p Binding Energies of Third-Period Elements (P, S, and Cl) Calculated by Hartree–Fock and Kohn–Sham ΔSCF Theory
DOI: https://doi.org/10.1021/acs.jpca.3c04783
[2023] Analytical quadrature method using recurrence formulas for two‐electron integrals of frequency‐dependent Breit interaction
DOI: https://doi.org/10.1002/jcc.27180
[2023] Ab initio calculations on structure and stability of BN/CC isosterism in azulene
DOI: https://doi.org/10.1038/s41598-023-37047-7
[2023] Protein–ligand interactions from a quantum fragmentation perspective: The case of the SARS-CoV-2 main protease interacting with α -ketoamide inhibitors
DOI: https://doi.org/10.1063/5.0148064
[2023] Complexity reduction in density functional theory: Locality in space and energy
DOI: https://doi.org/10.1063/5.0142652
[2023] The core ionization energies calculated by delta SCF and Slater’s transition state theory
DOI: https://doi.org/10.1063/5.0140032
[2023] Douglas–Kroll and infinite order two-component transformations of Dirac–Fock operator
DOI: https://doi.org/10.1063/5.0131926
[2023] Experimental–theoretical study of laccase as a detoxifier of aflatoxins
DOI: https://doi.org/10.1038/s41598-023-27519-1
[2023] Realistic nuclear charge distribution model function for analytic nuclear attraction integrals in Gaussian basis functions
DOI: https://doi.org/10.1002/jcc.27072
[2022] The hydrogen bond interaction dynamics in polyvinylphenol: Studied by Born-Oppenheimer molecular dynamics
DOI: https://doi.org/10.1016/j.cplett.2022.139976
[2022] Searching for a Reliable Density Functional for Molecule–Environment Interactions, Found B97M-V/def2-mTZVP
DOI: https://doi.org/10.1021/acs.jpca.2c02032
[2022] Achieving efficient and stable inorganic CsSnI 3 mesoporous perovskite solar cells via galvanic displacement reaction
DOI: https://doi.org/10.1039/d2ta07017k
[2022] Over 8% efficient CsSnI 3 -based mesoporous perovskite solar cells enabled by two-step thermal annealing and surface cationic coordination dual treatment
DOI: https://doi.org/10.1039/d1ta09811j
[2022] Relative energies among proton-shifted S2 isomers in the photosystem II revealed by DLPNO coupled cluster and hybrid DFT calculations. Proton transfer coupled spin transitions of the CaMn4Ox cluster in OEC of PSII
DOI: https://doi.org/10.1016/j.cplett.2022.139357
[2022] Relative energies among S3 intermediates in the photosystem II revealed by DLPNO coupled cluster and hybrid DFT calculations. Possible pathways of water insertion in the S2 to S3 transition
DOI: https://doi.org/10.1016/j.cplett.2022.139439
[2022] Higher-order transition state approximation
DOI: https://doi.org/10.1063/5.0086173
[2022] Modeling the Conformational Preference of the Lignocellulose Interface and Its Interaction with Weak Acids
DOI: https://doi.org/10.1021/acs.jpca.2c00308
[2022] Probing the mutational landscape of the SARS-CoV-2 spike protein via quantum mechanical modeling of crystallographic structures
DOI: https://doi.org/10.1093/pnasnexus/pgac180
[2021] Spin-Crossover-Triggered Linkage Isomerization by the Pedal-like Motion of the Azobenzene Ligand in a Neutral Heteroleptic Iron(III) Complex
DOI: https://doi.org/10.1021/acs.inorgchem.1c02358
[2021] DFT Study of α-Keggin-type Iso-polyoxotungstate Anions [HnW12O40](8–n)– (n =1–4): Can [H4W12O40]4– Exist?
DOI: https://doi.org/10.1021/acs.inorgchem.1c01962
[2021] Controlling Quantum-Well Width Distribution and Crystal Orientation in Two-Dimensional Tin Halide Perovskites via a Strong Interlayer Electrostatic Interaction
DOI: https://doi.org/10.1021/acsami.1c14167
[2021] Dynamic Symmetry Conversion in Mixed-Halide Hybrid Perovskite upon Illumination
DOI: https://doi.org/10.1021/acsenergylett.1c01798
[2021] Discovery of SARS-CoV-2 M pro peptide inhibitors from modelling substrate and ligand binding
DOI: https://doi.org/10.1039/d1sc03628a
[2021] An improved Slater’s transition state approximation
DOI: https://doi.org/10.1063/5.0059934
[2021] On the question of steric repulsion versus noncovalent attractive interactions in chiral phosphoric acid catalyzed asymmetric reactions
DOI: https://doi.org/10.1039/d1cp02499j
[2021] Theoretical Study of Proton Tunneling in the Imidazole–Imidazolium Complex
DOI: https://doi.org/10.1021/acs.jpca.1c02972
[2021] Taking Advantage of a Systematic Energy Non-linearity Error in Density Functional Theory for the Calculation of Electronic Energy Levels
DOI: https://doi.org/10.1021/acs.jpca.1c06723
[2021] Density functional theory calculations of large systems: Interplay between fragments, observables, and computational complexity
DOI: https://doi.org/10.1002/wcms.1574

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AI 要約（直近 5 年の研究成果）

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