| 1 |
High Performance of a Structured Ni-Based Catalyst for Autothermal Dry Reforming of Methane
Dwiratna B, Hirao K, Watanabe R, Fukuhara C
Journal of Chemical Engineering of Japan, 53(7), 304, 2020 |
| 2 |
Core-Level Excitation Energies of Nucleic Acid Bases Expressed as Orbital Energies of the Kohn-Sham Density Functional Theory with Long-Range Corrected Functionals
Hirao K, Nakajima T, Chan B, Song JW, Bae HS
Journal of Physical Chemistry A, 124(50), 10482, 2020 |
| 3 |
Charge-Transfer Excitation Energies Expressed as Orbital Energies of Kohn-Sham Density Functional Theory with Long-Range Corrected Functionals
Hirao K, Chan B, Song JW, Bae HS
Journal of Physical Chemistry A, 124(39), 8079, 2020 |
| 4 |
Importance of van der Waals Descriptions on Accurate Isomerization Energy Calculations of Thiourea Compounds: LCgau-BOP plus LRD Method
Ahn DH, Sato T, Song JW, Hirao K
Journal of Physical Chemistry A, 123(32), 7034, 2019 |
| 5 |
Effects of yttria and magnesia on densification and thermal conductivity of sintered reaction-bonded silicon nitrides
Zhou Y, Hyuga H, Kusano D, Matsunaga C, Hirao K
Journal of the American Ceramic Society, 102(4), 1579, 2019 |
| 6 |
Substitutional reaction in Si-O network of molecular dynamics-modeled liquid Na2SiO3: Microscopic and statistical study
Shimizu M, Cormack AN, Wang LY, Nishi M, Hirao K, Shimotsuma Y, Miura K
Journal of the American Ceramic Society, 102(8), 4431, 2019 |
| 7 |
Nanoscale Raman Imaging with Nanogold-Topped AFM Probes Fabricated by Area-Selective Electroless Deposition
Itasaka H, Nishi M, Shimizu M, Okuno Y, Kashiwagi S, Naka N, Hirao K
Journal of the Electrochemical Society, 165(14), D711, 2018 |
| 8 |
Singularity Correction for Long-Range-Corrected Density Functional Theory with Plane-Wave Basis Sets
Kawashima Y, Hirao K
Journal of Physical Chemistry A, 121(9), 2035, 2017 |
| 9 |
Solvent effects on excited-state electron-transfer rate of pyrene-labeled deoxyuridine: A theoretical study
Maekawa S, Sato R, Hirao K, Shigeta Y
Chemical Physics Letters, 644, 25, 2016 |
| 10 |
From C-60 to Infinity: Large-Scale Quantum Chemistry Calculations of the Heats of Formation of Higher Fullerenes
Chan B, Kawashima Y, Katouda M, Nakajima T, Hirao K
Journal of the American Chemical Society, 138(4), 1420, 2016 |
