Theoretical Study on the Vapochromic Ni(II)–Quinonoid Complex: One-Dimensional Stacking Structure-Based Color Switching
Nomiya, Kaito, Nakatani, Naoki, Nakayama, Naofumi, Goto, Hitoshi, Nakagaki, Masayuki, Sakaki, Shigeyoshi, Yoshida, Masaki, Kato, Masako, Hada, Masahiko
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (27.10.2022)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (27.10.2022)
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CASPT2 study of inverse sandwich-type dinuclear 3d transition metal complexes of ethylene and dinitrogen molecules: similarities and differences in geometry, electronic structure, and spin multiplicity
Nakagaki, Masayuki, Sakaki, Shigeyoshi
Published in Physical chemistry chemical physics : PCCP (07.07.2015)
Published in Physical chemistry chemical physics : PCCP (07.07.2015)
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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
Aono, Shinji, Nakagaki, Masayuki, Kurahashi, Takuya, Fujii, Hiroshi, Sakaki, Shigeyoshi
Published in Journal of chemical theory and computation (11.03.2014)
Published in Journal of chemical theory and computation (11.03.2014)
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Observation of a catalytic proton/hydrogen atom relay in microsolvated 7-azaindole-methanol cluster enhanced by a cooperative motion of the hydrogen-bonded network
Sakota, Kenji, Komoto, Yusuke, Nakagaki, Masayuki, Ishikawa, Wataru, Sekiya, Hiroshi
Published in Chemical physics letters (12.02.2007)
Published in Chemical physics letters (12.02.2007)
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Hetero-dinuclear complexes of 3d metals with a bridging dinitrogen ligand: theoretical prediction of the characteristic features of geometry and spin multiplicity
Nakagaki, Masayuki, Sakaki, Shigeyoshi
Published in Physical chemistry chemical physics : PCCP (14.10.2016)
Published in Physical chemistry chemical physics : PCCP (14.10.2016)
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Hetero-dinuclear complexes of 3d metals with a bridging dinitrogen ligand: theoretical prediction of the characteristic features of geometry and spin multiplicityElectronic supplementary information (ESI) available: Molecular orbitals excluded from active space (Fig. S1); various spin states in (μ-N2)[M1(AIP)][M2(AIP)] (Fig. S2); geometrical parameters of homo- and hetero-dinuclear ISTCs (Table S1); occupation numbers of CASSCF orbitals of Cr-Mn, Cr-Fe, and Cr-Co ISTCs (Table S2); spin populatio
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CASPT2 study of inverse sandwich-type dinuclear 3d transition metal complexes of ethylene and dinitrogen molecules: similarities and differences in geometry, electronic structure, and spin multiplicityElectronic supplementary information (ESI) available: Relative energies of η1-end-on and η2-side-on structures calculated by CASPT2 method with two different active spaces (Table S1); relative energies of spin state including spin-orbit coupling (Table S2); geometrical parameters of ethylene ISTC o
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CASPT2 Study of Inverse Sandwich-Type Dinuclear Cr(I) and Fe(I) Complexes of the Dinitrogen Molecule: Significant Differences in Spin Multiplicity and Coordination Structure between These Two Complexes
Nakagaki, Masayuki, Sakaki, Shigeyoshi
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (20.02.2014)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (20.02.2014)
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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
Aono, Shinji, Nakagaki, Masayuki, Sakaki, Shigeyoshi
Published in Physical chemistry chemical physics : PCCP (2017)
Published in Physical chemistry chemical physics : PCCP (2017)
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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 solutionElectronic supplementary information (ESI) available: Details of ref. 12, complete references of ref. 40 and 41, geometry and electronic structure of non-oxidized metal-salen complexes, spin distributions of one-electron oxidized salen complexes of gro
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Development of dissociative force field for all‐atomistic molecular dynamics calculation of fracture of polymers
Fujimoto, Kazushi, Payal, Rajadeep Singh, Hattori, Tomonori, Shinoda, Wataru, Nakagaki, Masayuki, Sakaki, Shigeyoshi, Okazaki, Susumu
Published in Journal of computational chemistry (05.11.2019)
Published in Journal of computational chemistry (05.11.2019)
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Reactions of Silanone(silyl)tungsten and-molybdenum Complexes with MesCNO, (Me2SiO)(3), MeOH, and H2O: Experimental and Theoretical Studies
Muraoka, Takako, Kimura, Haruhiko, Trigagema, Gama, Nakagaki, Masayuki, Sakaki, Shigeyoshi, Ueno, Keiji
Published in Organometallics (13.03.2017)
Published in Organometallics (13.03.2017)
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Reactions of Silanone(silyl)tungsten and -molybdenum Complexes with MesCNO, (Me2SiO)3, MeOH, and H2O: Experimental and Theoretical Studies
Muraoka, Takako, Kimura, Haruhiko, Trigagema, Gama, Nakagaki, Masayuki, Sakaki, Shigeyoshi, Ueno, Keiji
Published in Organometallics (13.03.2017)
Published in Organometallics (13.03.2017)
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Reactions of Silanone(silyl)tungsten and -molybdenum Complexes with MesCNO, (Me 2 SiO) 3 , MeOH, and H 2 O: Experimental and Theoretical Studies
Muraoka, Takako, Kimura, Haruhiko, Trigagema, Gama, Nakagaki, Masayuki, Sakaki, Shigeyoshi, Ueno, Keiji
Published in Organometallics (13.03.2017)
Published in Organometallics (13.03.2017)
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