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The Journal of Physical Chemistry. A|January 31, 2014
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 complexesMasayuki Nakagaki, Shigeyoshi SakakiPhysical Chemistry Chemical Physics : PCCP|June 5, 2015
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 multiplicityMasayuki Nakagaki, Shigeyoshi SakakiPhysical Chemistry Chemical Physics : PCCP|August 2, 2016
Hetero-dinuclear complexes of 3d metals with a bridging dinitrogen ligand: theoretical prediction of the characteristic features of geometry and spin multiplicityMasayuki Nakagaki, Shigeyoshi SakakiPhysical Chemistry Chemical Physics : PCCP|June 20, 2017
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 solutionShinji Aono, Masayuki Nakagaki, Shigeyoshi SakakiPhysical Chemistry Chemical Physics : PCCP|October 11, 2019
How to understand very weak Cr-Cr double bonds and negative spin populations in trinuclear Cr complexes: theoretical insightMasayuki Nakagaki, Naoki Nakatani, Shigeyoshi SakakiCarbohydrate Research|January 30, 2002
An anhydrous polymorphic form of trehaloseHiromasa Nagase, Tomohiro Endo, Haruhisa Ueda, et al.Journal of Chemical Theory and Computation|November 19, 2015
Theoretical Study of One-Electron Oxidized Mn(III)- and Ni(II)-Salen Complexes: Localized vs Delocalized Ground and Excited States in SolutionShinji Aono, Masayuki Nakagaki, Takuya Kurahashi, et al.Journal of Computational Chemistry|November 1, 2018
Electronic processes in NO dimerization on Ag and Cu clusters: DFT and MRMP2 studiesNozomi Takagi, Masayuki Nakagaki, Kazuya Ishimura, et al.Journal of Computational Chemistry|July 20, 2019
Development of dissociative force field for all-atomistic molecular dynamics calculation of fracture of polymersKazushi Fujimoto, Rajadeep Singh Payal, Tomonori Hattori, et al.The Journal of Physical Chemistry. A|October 19, 2022
Theoretical Study on the Vapochromic Ni(II)-Quinonoid Complex: One-Dimensional Stacking Structure-Based Color SwitchingKaito Nomiya, Naoki Nakatani, Naofumi Nakayama, et al.Pageof 1