Research keywords (4):
Electronic Structure Theory
, SMASH
, Massively Parallel Calculation
, Quantum Chemistry
Research theme for competitive and other funds (4):
2016 - 2019 Performance enhancement and generalization of massively parallel quantum chemistry calculation open source software SMASH
2013 - 2016 Development and implementation of algorithms for massively parallel quantum chemistry calculations
2011 - 2012 Development of Parallel Algorithm for Highly Accurate QuantumChemistry Calculations
2006 - 2009 Structures and Functionalization of Composite Electronic Systems based on Nanomolecules
Papers (49):
Toyokazu Ishida, Kazuya Ishimura. Chemical Heat Storage Mechanism in Alkaline Earth Metal Oxide: Ab Initio Modeling of the Initial Hydration Reaction on MgO(001) Surface. The Journal of Physical Chemistry C. 2024
Masaichi Saito, Takumi Suzuki, Koki Takahashi, Saya Seko, Shunsuke Furukawa, Shintaro Fujii. Creation of (σ+π)-Mixed Delocalization. Chemistry Letters. 2023
Masaichi Saito, Takumi Suzuki, Koki Takahashi, Saya Seko, Shunsuke Furukawa, Kazuya Ishimura. σ-Delocalization between Non-bonded Selenium Atoms on Multiply Se-substituted Benzenes. Chemistry Letters. 2023. 52. 2. 97-99
Shotaro Ito, Youichi Ishii, Kazuya Ishimura, Takuya Kuwabara. A new strategy for hyperconjugative antiaromatic compounds utilizing negative charges: a dibenzo[b,f]silepinyl dianion. Chemical Communications. 2021
Tianlong Jiang, Kenta Moriwaki, Osamu Kobayashi, Kazuya Ishimura, Sebastian O. Danielache, Shinkoh Nanbu. Theoretical analysis of the kinetic isotope effect on carboxylation in RubisCO. Journal of Computational Chemistry. 2020. 41. 11. 1116-1123
Kazuma Yanai, Kazuya Ishimura, Jun-ya Hasegawa. Quantum mechanical molecular interactions for calculating excitation energy in molecular environments: A first-order interacting space approach. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 2015. 249
Masashi Noda, Kazuya Ishimura, Katsuyuki Nobusada. Program Package of Photoinduced Electron Dynamics: GCEED (Grid-based Coupled Electron and Electromagnetic field Dynamics). JPS Conference Proceedings. 2015. 5. 011010