Takahito Nakajima

University of Tsukuba — Japan

Physics and Astronomy · Physical Sciences

40h-index5.8kcitations298works2.72yr avg
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Research Topics

Advanced Chemical Physics Studies(101), Spectroscopy and Quantum Chemical Studies(58), Atomic and Molecular Physics(27), Photosynthetic Processes and Mechanisms(21), Photochemistry and Electron Transfer Studies(21)

Publications298 total

Efficient High‐Level Quantum Chemical Exploration of Clathrate Hydrates via Fragmentation
Journal of Computational Chemistry·2025
<scp>XTB</scp> Nano‐Reactor for Essential Organic Reactions
Journal of Computational Chemistry·2025
Ligand Effects on the Ultrafast Excited-State Dynamics of Triphenylphosphine-Derivative-Protected Au <sub>11</sub> Clusters
The Journal of Physical Chemistry C·2025
Preoperative Risk Analysis for Postoperative Recurrence in Locally Advanced Rectal Cancer Following Chemoradiotherapy
Anticancer Research·2025
Theoretical study on Rh metal catalyst in NO–CO reaction: Significant surface dependences of activity and selectivity
Journal of Catalysis·2025Open Access
Ligand Effects on the Ultrafast Excited-State Dynamics of Triphenylphosphine-Derivative-Protected Au11 Clusters
2025Open Access
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
The Journal of Physical Chemistry A·2025· 1 cited
Validation of Long-Range-Corrected LC2gau Functional for Koopmans’ Prediction of Core and Valence Ionization Energies with Diverse Data
The Journal of Physical Chemistry A·2025
Report on the Use of Rooftop Green Spaces by Birds in Urban Areas
Journal of the Japanese Society of Revegetation Technology·2025Open Access
The Modeling of Perovskite Materials CsPbX3 (X = I, Br) by Changing the Concentration of Halide: Experimental and DFT Study
Physchem·2025· 5 citedOpen Access
Theoretical Study on Rh Metal Catalyst In  No-Co Reaction: Significant Surface Dependences of Activity and Selectivity
SSRN Electronic Journal·2025Open Access
Reducing Numerical Precision Requirements in Quantum Chemistry Calculations
Journal of Chemical Theory and Computation·2024· 11 cited
Sensing Stress Corrosion Cracking in Phosphorus Copper Tubes
MATERIALS TRANSACTIONS·2024Open Access
Data Quality in the Fitting of Approximate Models: A Computational Chemistry Perspective
Journal of Chemical Theory and Computation·2024· 5 cited
First-Principles study on proton transfer in triazole molecules
Chemical Physics Letters·2024· 1 cited
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
The Journal of Physical Chemistry A·2024· 3 cited
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)
Journal of Chemical Theory and Computation·2024· 4 cited
Reducing Numerical Precision Requirements in Quantum Chemistry Calculations
arXiv (Cornell University)·2024Open Access
Exploratory data science on supercomputers for quantum mechanical calculations
Electronic Structure·2024· 2 citedOpen Access
Roadmap on methods and software for electronic structure based simulations in chemistry and materials
Electronic Structure·2024· 12 citedOpen Access
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Frequent Co-authors

Kimihiko Hirao(25), Takeshi Yanai(7), William Harbutt Dawson(5), Luigi Genovese(4), Yasuyuki Ishikawa(4), Michio Katouda(4), Masahiko Hada(4), Minori Abe(3), Hiroshi Nakatsuji(3), Yoshinobu Akinaga(2), Laura E. Ratcliff(2), Damien Caliste(2), Stephan Mohr(2), Augustin Degomme(2), Martina Stella(2), Roland Lindh(2), So Hirata(2), Muneaki Kamiya(2), Hiroshi Nakatsuji(2), Toshihisa Suzumura(2)