Phys. Chem. Chem. Phys., accepted (2017). DOI: 10.1039/C7CP05533a Spin–orbit contributions to the zero-field splitting (ZFS) tensor (DSO tensor) of MIII(acac)3 complexes (M = V, Cr, Mn, Fe and Mo; acac = acetylacetonate anion) are evaluated by means of ab initio (a hybrid CASSCF/MRMP2) and DFT (Pederson–Khanna (PK) and natural orbital-based Pederson–Khanna (NOB-PK)) methods, focusing on the behaviour of […]
Prof. Takeji Takui received the Zavoisky Award 2017 for his contributions to the development of organic high-spin and open-shell molecules and their EPR-based quantum spin technology.
Phys. Chem. Chem. Phys., accepted (2017). DOI: 10.1039/C7CP03850J The fictitious spin-1/2 Hamiltonian approach is the putative method to analyze the fine-structure/hyperfine ESR spectra of high spin metallocomplexes having sizable zerofield splitting (ZFS), thus giving salient principal g-values far from around g = 2 without explicitly providing their ZFS parameters in most cases. Indeed, the significant departure of the g-values […]
Chem, Eur. J., accepted (2017). DOI: 10.1002/chem.201703220 Three structural isomers of trioxytriphenylamine (TOT) dimers, 4,4”’-bis(2,2′:6′,2″:6″,6-trioxytriphenylamine) (4), 3,3”’-bis(2,2′:6′,2″:6″,6-trioxytriphenylamine) (5), and 3,4”’-bis(2,2′:6′,2″:6″,6-trioxytriphenylamine) (6) were prepared and their electronic and magnetic properties in the di(radical cationic) states were investigated. The X-ray crystal structure analysis demonstrated that the TOT moieties of all the di(radical cation)s have planar structures […]
The 5th Awaji International Workshop on “Electron Spin Science & Technology: Biological and Materials Science Oriented Applications” (AWEST 2017) will be held at Awaji Yumebutai International Conference Center, Hyogo on June 18-21, 2017.
J. Phys. Chem. A 120, pp.6459-6466 (2016). DOI: 10.1021/acs.jpca.6b04932 Quantum computers are capable to efficiently perform full configuration interaction (FCI) calculations of atoms and molecules by using the quantum phase estimation (QPE) algorithm. Because the success probability of the QPE depends on the overlap between approximate and exact wave functions, efficient methods to prepare accurate initial […]
Dr. Satoru Yamamoto received the JEOL prize at the 49th Annual International Meeting of the ESR Spectroscopy Group of the Royal Society of Chemistry, University of Essex, Colchester, 3rd April – 7th April 2016.
The 15th International Conference on Molecule-Based Magnets will be held at Sendai International Center, Sendai, Japan on September 4-8, 2016 .
The 4th Awaji International Workshop on “Electron Spin Science & Technology: Biological and Materials Science Oriented Applications” (AWEST 2016) will be held at Awaji Yumebutai International Conference Center, Hyogo on June 19-22, 2016.
[English] 平成28年3月29-30日に、大阪市立大学で “Quantum Chemistry on Quantum Computers” に関する第3回国際セミナーを開催します。 皆様のご参加をお待ちしております。 International OCU Chemistry/Molecular materials Science Seminar: The 3rd WS on Quantum Chemistry/Quantum Chemical Calculations on Quantum Computers 日時：2016年3月29日（火）、30日（水） 場所：大阪市立大学 大学院理学研究科 海外招待講演者及び講演題目等の詳細はこちら 連絡先：佐藤和信（大阪市大院理 firstname.lastname@example.org)