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Reversible solution pi-dimerization and long multicenter bonding in a stable phenoxyl radical

Chemistry – A European Journal Chem. Eur. Journal, 24, pp.14906-14910 (2018). (DOI:10.1002/chem.201802204) Reversible solution p-dimerization is observed in the stable neutral phenoxyl radical 2,6-bis-(8-quinolylamino)-4-(tertbutyl) phenoxyl baqp and is spectroscopically characterized. This behavior, not previously observed for p-extended phenoxyl radicals, is relevant to the formation of long multicenter bonding in the p-dimer at low temperature akin to previously reported phenalenyl radicals. Our experimental data are supported in a quantitative manner by results from density functional theory (DFT) and ab initio molecular orbital theory calculations. Our theoretical results indicate that the solution dimer features strong bonding interactions between the two phenoxyl rings but that the stability of the dimer is also related […]

Fe-Transferrins or their homologues in ex-vivo mushrooms as identified by ESR spectroscopy and quantum chemical calculations: a full spin-Hamiltonian approach for the ferric sextet state with intermediate zero-field splitting parameters

Food Chemistry Volume 266, 15 November 2018, Pages 24-30 http://doi.org/10.1016/j.foodchem.2018.05.092 Fe-transferrins/their homologues in ex-vivo mushrooms were identified by ESR spectroscopy at liquid helium temperature, 4 K. The ESR fine-structure signals from Grifola frondosa were analyzed by spectral simulation with a full spin-Hamiltonian approach, determining the spin Hamiltonian parameters of the ferric iron species bound in the biological environment: S = 5/2, g = (2.045, 2.01, 2.235), |D| = 0.28 cm−1, |E/D| = 0.05. The zero-field splitting (ZFS) parameters, D– and E-values, are very close to the reported values, |D| = 0.25 cm−1 and |E/D| = 0.06, for an Fe-transferrin with oxalate anion, and to |D| = 0.25 cm−1 and |E/D| = 0.04 for one with malonate anion in human sera, suggesting that the Fe3+ species are from Fe-transferrins or their […]

The 5th WS on Quantum Chemistry/Quantum Chemical Calculations on Quantum Computers

[English] 平成30年3月29-30日に、大阪市立大学で “Quantum Chemistry/Quantum Chemical Calculations on Quantum Computers” に関する第5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。 The 5th International WS on Quantum Chemistry/Quantum Chemical Calculations on Quantum Computers   日時:2018年3月29日(木)、30日(金) 場所:大阪市立大学 学術情報総合センター6階セミナールーム 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)

The 4th WS on Quantum Chemistry/Quantum Chemical Calculations on Quantum Computers

[English] 平成29年3月29-30日に、大阪市立大学で “Quantum Chemistry on Quantum Computers” に関する第4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。 Joint WS on AI Applications to Univ. Education/Administration and QC/QCC-on-QCs: Quantum Algorithm 2017 (International OCU Chemistry/Molecular materials Science Seminar: The 4th WS on Quantum Chemistry/Quantum Chemical Calculations on Quantum Computers) 日時:2017年3月29日(水)、30日(木) 場所:大阪市立大学 高原記念館 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)

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 guess wave functions enough to have sufficiently large overlap with the exact ones are highly desired. Here, we propose a quantum algorithm to construct the wave function consisting of one configuration state function, which is suitable for the initial guess wave function in QPE-based FCI calculations of openshell molecules, based on the addition theorem of […]