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Dependence of Absorption and Emission Spectra on Polymorphs of Gold(I) Isocyanide Complexes: Theoretical Study with QM/MM Approach

Autor: Shinji Aono, Tomohiro Seki, Hajime Ito, Shigeyoshi Sakaki

Publikováno v: The Journal of Physical Chemistry C. 123:4773-4794

We theoretically investigated phenyl(phenyl isocyanide) gold(I) (PhNC)Au(Ph) 1 and phenyl(dimethylphenyl isocyanide) gold(I) (dimPhNC)Au(Ph) 2 in crystal using our periodic quantum mechanics/molecular mechanics (QM/MM) method based on the self-consis

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::22d52fce131b3a872cefcf3a3e61804f
https://doi.org/10.1021/acs.jpcc.8b10602

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QM/MM Approach to Isomerization of Ruthenium(II) Sulfur Dioxide Complex in Crystal; Comparison with Solution and Gas Phases

Autor: Shigeyoshi Sakaki, Shinji Aono

Publikováno v: The Journal of Physical Chemistry C. 122:20701-20716

The theoretical study of chemical reactions in molecular crystals is a challenging research target. To optimize the transition state in a crystal, we have improved the crystal model and modified the quantum mechanics/molecular mechanics (QM/MM) metho

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::593bc8c4fe8968626905c1245ab15481
https://doi.org/10.1021/acs.jpcc.8b04774

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Theoretical study of one-electron-oxidized salen complexes of group 7 (Mn(iii), Tc(iii), and Re(iii)) and group 10 metals (Ni(ii), Pd(ii), and Pt(ii)) with the 3D-RISM-GMC-QDPT method: localized vs. delocalized ground and excited states in solution

Autor: Shinji Aono, Masayuki Nakagaki, Shigeyoshi Sakaki

Publikováno v: Physical Chemistry Chemical Physics. 19:16831-16849

One-electron oxidized salen complexes of Mn(III) and Ni(II) were recently reported to be unique mixed-valence compounds. Their electronic structures are sensitive to the salen ligand and solvation. We systematically investigated a series of one-elect

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::6d0dd26c67fac24c5c455612861607bb
https://doi.org/10.1039/c7cp02992f

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Aurophilicity-Mediated Construction of Emissive Porous Molecular Crystals as Versatile Hosts for Liquid and Solid Guests

Autor: Tomohiro Seki, Hiroyasu Sato, Shinji Aono, Hajime Ito, Shigeyoshi Sakaki, Kentaro Ida

Publikováno v: Chemistry (Weinheim an der Bergstrasse, Germany). 26(3)

The first examples of porous molecular crystals that are assembled through Au⋅⋅⋅Au interactions of gold complex 1 are here reported along with their exchange properties with respect to their guest components. Single-crystal X-ray diffraction (X

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7a37572395d7e6840b3ce817c70dcbb8
https://pubmed.ncbi.nlm.nih.gov/31599004

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Simple simulation approach for the first trigger step of SEB (single event burn-out) based upon physical analysis for Si high voltage bipolar device

Autor: Suzuki Kenji, K. Uryu, H. Muraoka, Tadaharu Minato, K. Takakura, Yasuhiro Yoshiura, M. Tabata, N. Taniguchi, Shinji Aono, Masayoshi Tarutani

Publikováno v: 2016 28th International Symposium on Power Semiconductor Devices and ICs (ISPSD).

Through the physical analysis, the first and minimum destruction point of the power semiconductor chip is precisely identified as around the main pn junction. It well agrees with the Impact Ionization (I/I) peak enhanced by an electric field crowding

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::25b23e0ab25d5d96723e0cb2696dc534
https://doi.org/10.1109/ispsd.2016.7520841

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Proposal of new QM/MM approach for geometry optimization of periodic molecular crystal: Self-consistent point charge representation for crystalline effect on target QM molecule

Autor: Shigeyoshi Sakaki, Shinji Aono

Publikováno v: Chemical Physics Letters. 544:77-82

We wish to propose a QM/MM method to analytically optimize structure of periodic molecular crystal. Considering that the whole crystal consists of equivalent subunits, we construct the Fock matrix and evaluate the energy derivatives under the conditi

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::917f39508a48d54e2635a43a5b9b7119
https://doi.org/10.1016/j.cplett.2012.06.045

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Electronic spectra of coumarin-151 in polar solvents: Linear response free energy approach

Autor: Shigeki Kato, Shinji Aono, Noriyuki Minezawa

Publikováno v: Chemical Physics Letters. 492:193-197

We calculate the absorption and fluorescence spectra of coumarin-151 in polar solvents by using the linear response free energy method, which provides the nonequilibrium solvation free energy for the final state. We compare the solvent effects on the

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::264fca21ea8a85adf3edcadbef9c6302
https://doi.org/10.1016/j.cplett.2010.04.045

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Theoretical Study of One-Electron Oxidized Mn(III)- and Ni(II)-Salen Complexes: Localized vs Delocalized Ground and Excited States in Solution

Autor: Takuya Kurahashi, Shinji Aono, Hiroshi Fujii, Shigeyoshi Sakaki, Masayuki Nakagaki

Publikováno v: Journal of chemical theory and computation. 10(3)

One-electron oxidized Mn(III)- and Ni(II)-salen complexes exhibit unique mixed-valence electronic structures and charge transfer (CT) absorption spectra. We theoretically investigated them to elucidate the reason why the Mn(III)-salen complex takes a

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::beb675118809b71928fd44dc771df955
https://pubmed.ncbi.nlm.nih.gov/26580183

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