| 1 |
Relative stability between the manganese hydroxide- and oxo-models for water oxidation by CCSD, DMRG CASCI, CASSCF, CASPT2 and CASDFT methods; Importance of static and dynamical electron correlation effects for OEC of PSII
Kawakami T, Miyagawa K, Isobe H, Shoji M, Yamanaka S, Katouda M, Nakajima T, Nakatani K, Okumura M, Yamaguchi K
Chemical Physics Letters, 705, 85, 2018 |
| 2 |
Extrapolation of polymer gap by combining cluster and periodic boundary condition calculations with Huckel theory
Imamura Y, Tashiro M, Katouda M, Hada M
Chemical Physics Letters, 707, 44, 2018 |
| 3 |
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 |
| 4 |
A Series of Layered Assemblies of Hydrogen-Bonded, Hexagonal Networks of C-3-Symmetric pi-Conjugated Molecules: A Potential Motif of Porous Organic Materials
Hisaki I, Nakagawa S, Ikenaka N, Imamura Y, Katouda M, Tashiro M, Tsuchida H, Ogoshi T, Sato H, Tohnai N, Miyata M
Journal of the American Chemical Society, 138(20), 6617, 2016 |
| 5 |
Extension of energy density analysis to periodic boundary condition calculation: Evaluation of locality in extended systems
Nakai H, Kurabayashi Y, Katouda M, Atsumi T
Chemical Physics Letters, 438(1-3), 132, 2007 |
| 6 |
Energy density analysis of cluster size dependence of surface-molecule interactions: H-2, C2H2, C2H4, and CO adsorption onto Si(100)-(2x1) surface
Nakai H, Katouda M, Kawamura Y
Journal of Chemical Physics, 121(10), 4893, 2004 |
