Theoretical Study on Novel Mixed Valence, P-H Functional P-Ligands, and Their Tautomerization

2014 ◽  
Vol 25 (6) ◽  
pp. 651-657 ◽  
Author(s):  
Arturo Espinosa ◽  
Liliya Abdrakhmanova ◽  
Rainer Streubel
Keyword(s):  
Theoretical Study ◽  
Mixed Valence ◽  
P Ligands

Comment on “Pressure-induced structural and valence transition in AgO” by C. Hou, J. Botana, X. Zhang, X. Wang and M. Miao, Phys. Chem. Chem. Phys., 2016, 18, 15322

2016 ◽  
Vol 18 (46) ◽  
pp. 31973-31974 ◽  
Author(s):  
Mariana Derzsi ◽  
Wojciech Grochala
Keyword(s):  
Electronic Structure ◽  
Recent Article ◽  
Theoretical Study ◽  
Mixed Valence ◽  
Chem Phys ◽  
External Pressure ◽  
Valence Transition ◽  
Mixed Valence Compound ◽  
Phys Chem Chem Phys

The recent article by Hou et al. has focused on a theoretical study of mixed valence compound AgO in order to elucidate the nature of the electronic structure of this system as a function of external pressure.

High nuclearity mixed-valence magnetic clusters: theoretical study of the spin coupling in the C602− fulleride ion

1998 ◽  
Vol 283 (5-6) ◽  
pp. 363-367 ◽  
Author(s):  
Juan J Borrás-Almenar ◽  
Juan M Clemente-Juan ◽  
Eugenio Coronado ◽  
Boris S Tsukerblat
Keyword(s):  
Theoretical Study ◽  
Mixed Valence ◽  
Spin Coupling ◽  
Magnetic Clusters

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

2017 ◽  
Vol 19 (25) ◽  
pp. 16831-16849
Author(s):  
Shinji Aono ◽  
Masayuki Nakagaki ◽  
Shigeyoshi Sakaki
Keyword(s):  
Excited States ◽  
Theoretical Study ◽  
Mixed Valence ◽  
Solvation Effects ◽  
Salen Complexes ◽  
Group 10 ◽  
Group 10 Metals

Mixed-valence natures of one-electron oxidized salen complexes of group 7 and 10 metals are theoretically investigated by GMC-QDPT, incorporating solvation effects.

Theoretical study on the degree of delocalization of unpaired spin in two mixed valence copper(II/I) complexes with isomeric chelating diamines and iodide

2016 ◽  
Vol 451 ◽  
pp. 16-22 ◽  
Author(s):  
Subrata Jana ◽  
Saumitra Bhowmik ◽  
Klaus Harms ◽  
Antonio Bauzá ◽  
Antonio Frontera ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Mixed Valence ◽  
Unpaired Spin

scholarly journals The electronic structures and magnetic properties of mixed-valence Fe-based metal–organic VNU-15 frameworks: a theoretical study from linear response DFT+U calculations

RSC Advances ◽  
2020 ◽  
Vol 10 (57) ◽  
pp. 34690-34701
Author(s):  
Diem Thi-Xuan Dang ◽  
Hieu Cao Dong ◽  
Yoshiyuki Kawazoe ◽  
Jer-Lai Kuo ◽  
Duc Nguyen-Manh
Keyword(s):  
Magnetic Properties ◽  
Electronic Structures ◽  
Linear Response ◽  
Theoretical Study ◽  
Metal Organic Framework ◽  
Mixed Valence ◽  
Metal Organic ◽  
Photocatalytic Applications ◽  
Organic Framework

The effects of DMA+ cation orientation on the electronic structures and magnetic properties of the metal–organic framework VNU-15 are investigated, and VNU-15 is proved to be a prospective material for photocatalytic applications.

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