Takahito Nakajima

43PUBLICATIONS
74CO-AUTHORS
Data structures and algorithmsInorganic materials (incl. nanomaterials)Electrical energy transmission, networks and systemsTheoretical quantum chemistryPlasma physics; fusion plasmas; electrical discharges
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Publications (43)

|May 15, 2026
A scalable diagonalization framework for tensor-product bitstring selected configuration interaction.

|Mar 06, 2026
Noncovalent Mg···N Interactions as Tunable Electronic Perturbations in Pyridine-Based Single-Molecule Junctions.

Dipankar Sutradhar, Amrit Sarmah, Takahito Nakajima

|Feb 19, 2026
Electronic Transmission Signatures of Hydrogen-Bond Topology in Model Antiparallel β-Sheet Segments.

Amrit Sarmah, Dipankar Sutradhar, Pavel Hobza

|Jun 02, 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.

Kimihiko Hirao, Dae-Hwan Ahn, Jong-Won Song

|Apr 29, 2025
Validation of Long-Range-Corrected LC2gau Functional for Koopmans' Prediction of Core and Valence Ionization Energies with Diverse Data.

Kimihiko Hirao, Dae-Hwan Ahn, Jong-Won Song

|Dec 07, 2024
Reducing Numerical Precision Requirements in Quantum Chemistry Calculations.

William Dawson, Katsuhisa Ozaki, Jens Domke

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Frequent Collaborators

13 joint publications

Bun Chan

11 joint publications

William Dawson

10 joint publications

Kimihiko Hirao

4 joint publications

Luigi Genovese