Category: News

Analyses of sizable ZFS and magnetic tensors of high spin metallocomplexes

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 […]

Synthesis and Magnetic Properties of Trioxytriphenylamine Dimers in Di(radical cationic) States

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 […]

Quantum Chemistry on Quantum Computers: A Polynomial-Time Quantum Algorithm for Constructing the Wave Functions of Open-Shell Molecules

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 […]

The 3rd WS on Quantum Chemistry/Quantum Chemical Calculations on Quantum Computers

[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 sato@sci.osaka-cu.ac.jp)

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